diff --git a/.gitattributes b/.gitattributes
index a6344aac8c09253b3b630fb776ae94478aa0275b..763f48484b9af855ffd6c88f5cc59de31f700a50 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -33,3 +33,19 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
*.zip filter=lfs diff=lfs merge=lfs -text
*.zst filter=lfs diff=lfs merge=lfs -text
*tfevents* filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/bev_pool/bev_pool_ext.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/ingroup_inds/ingroup_inds_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/iou3d_nms/iou3d_nms_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/pointnet2/pointnet2_batch/pointnet2_batch_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/pointnet2/pointnet2_stack/pointnet2_stack_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/roiaware_pool3d/roiaware_pool3d_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/Baseline/pcdet/ops/roipoint_pool3d/roipoint_pool3d_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/bev_pool/bev_pool_ext.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/ingroup_inds/ingroup_inds_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/iou3d_nms/iou3d_nms_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/pointnet2/pointnet2_batch/pointnet2_batch_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/pointnet2/pointnet2_stack/pointnet2_stack_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/roiaware_pool3d/roiaware_pool3d_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+examples/AutoPCDet_Once/SARA3D/pcdet/ops/roipoint_pool3d/roipoint_pool3d_cuda.cpython-39-x86_64-linux-gnu.so filter=lfs diff=lfs merge=lfs -text
+images/framework.png filter=lfs diff=lfs merge=lfs -text
+images/novelseek.png filter=lfs diff=lfs merge=lfs -text
diff --git a/README.md b/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..b141564864c768f73bda67e79ca61c85c24ea9bd
--- /dev/null
+++ b/README.md
@@ -0,0 +1,67 @@
+# NovelSeek - When Agent Becomes the Scientist – Building Closed-Loop System from Hypothesis to Verification
+
+[[ Paper 📓 ]](https://github.com/Alpha-Innovator/NovelSeek) [[ Website 🏠 ]](https://github.com/Alpha-Innovator/NovelSeek) [[ NovelSeek Examples 🤗 ]](https://huggingface.co/U4R/NovelSeek)
+
+
+From One Idea to Autonomous Experimentation
+
+
+
+## 📖 Overview
+
+
+
+NovelSeek can support **12** types of scientific research tasks ranging from the AI field to the science field, including reaction yield prediction, molecular dynamics, power flow estimation, time series forecasting, transcription prediction, enhancer activity prediction, sentiment classification, 2D image classification, 3D point classification, 2D semantic segmentation, 3D autonomous driving, large vision-language model fine-tuning.
+
+## 🌟 Core Features
+
+
+
+NovelSeek covers three main capabilities: (1) **Self-evolving idea generation with human-interactive feedback**, (2) **Idea-to-methodology construction**, and (3) **Evolutionary experimental planning and execution**. NovelSeek is a unified, closed-loop multi-agent system designed to automate and accelerate innovative research across scientific domains. Through intelligent agent collaboration, NovelSeek enables **end-to-end automation** from idea generation and methodology construction to experimental execution, dramatically enhancing research efficiency and creativity.
+
+### 💡 Self-Evolving Idea Generation with Human-Interactive Feedback
+- Autonomous generation, selection, and evolution of innovative research ideas through multi-agent collaboration
+- Supports interactive human feedback, enabling continuous refinement of ideas with expert insights
+- Dynamically integrates literature, code, and domain knowledge to inspire diverse innovation pathways
+
+### 🏗️ Idea-to-Methodology Construction
+- Systematically transforms creative ideas into actionable and verifiable research methodologies
+- Integrates baseline code, literature, and expert knowledge to automatically generate comprehensive methodological frameworks
+- Supports iterative refinement and traceability of research methods
+
+### 🛠️ Evolutionary Experimental Planning and Execution
+- Automates complex experimental workflow planning, code implementation, and debugging
+- Employs exception-guided intelligent debugging to automatically identify and resolve code issues
+- Enables adaptive evolution and continuous optimization of experimental plans
+
+### 🤖 Multi-Agent Orchestration
+- Coordinates specialized agents such as Survey, Coding, Idea Innovation, and Assessment Agents and so on
+- Manages data flow, task scheduling, and human interaction points for efficient and coherent research processes
+- Supports extensibility and compatibility with diverse scientific tasks
+
+---
+
+**NovelSeek** delivers an "end-to-end algorithmic innovation", empowering AI+X researchers to rapidly complete the full research loop—from idea to methodology to experimental validation—accelerating scientific discovery and breakthroughs.
+
+## 🔬 Supported Research Tasks
+
+- Suzuki Yield Prediction
+- Molecular Dynamics Simulation
+- Enhancer Activity Prediction
+- Transcription Prediction for Perturbation Respons
+- Power Flow Estimation
+- Time Series Forecasting
+- Semantic Segmentation
+- Image Classification
+- Sentiment Analysis
+- Point Cloud Classification
+- Point Cloud Object Detection
+- VLM & LLM Fine-tuning
+- ......
+
+
+
+## 🚀 Performance
+
+By leveraging multi-source knowledge injection, NovelSeek intelligently generates and verifies research ideas across multiple domains. Our system has significantly improved research efficiency in Suzuki Yield Prediction, Enhancer Activity Prediction, Transcription Prediction for Perturbation Respons, and so on.
+
diff --git a/examples/AutoCls2D_Cifar100/Baseline/experiment.py b/examples/AutoCls2D_Cifar100/Baseline/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..024c24a5c1e4da6e14b555363cddfc52ddd08d62
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/Baseline/experiment.py
@@ -0,0 +1,217 @@
+import os
+import json
+import time
+import argparse
+import pathlib
+from tqdm import tqdm
+import matplotlib.pyplot as plt
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from torchvision import datasets
+from torch.utils.data import DataLoader
+import torchvision.transforms as transforms
+from torch.optim.lr_scheduler import _LRScheduler
+import traceback
+
+CIFAR100_TRAIN_MEAN = (0.5070751592371323, 0.48654887331495095, 0.4409178433670343)
+CIFAR100_TRAIN_STD = (0.2673342858792401, 0.2564384629170883, 0.27615047132568404)
+MILESTONES = [60, 120, 160]
+
+
+class WideBasicBlock(nn.Module):
+ def __init__(self, in_planes, out_planes, dropout_rate, stride=1):
+ super(WideBasicBlock, self).__init__()
+ self.bn1 = nn.BatchNorm2d(in_planes)
+ self.conv1 = nn.Conv2d(in_planes, out_planes, kernel_size=3, stride=stride, padding=1, bias=False)
+ self.dropout = nn.Dropout(p=dropout_rate)
+ self.bn2 = nn.BatchNorm2d(out_planes)
+ self.conv2 = nn.Conv2d(out_planes, out_planes, kernel_size=3, stride=1, padding=1, bias=False)
+ self.relu = nn.ReLU(inplace=True)
+
+ if in_planes != out_planes:
+ self.shortcut = nn.Conv2d(
+ in_planes,
+ out_planes,
+ kernel_size=1,
+ stride=stride,
+ padding=0,
+ bias=False,
+ )
+ else:
+ self.shortcut = nn.Identity()
+
+ def forward(self, x):
+ out = self.relu(self.bn1(x))
+ skip_x = x if isinstance(self.shortcut, nn.Identity) else out
+
+ out = self.conv1(out)
+ out = self.relu(self.bn2(out))
+ out = self.dropout(out)
+ out = self.conv2(out)
+ out += self.shortcut(skip_x)
+
+ return out
+
+
+class WideResNet(nn.Module):
+ def __init__(self, depth, widen_factor, num_classes, dropout_rate):
+ super(WideResNet, self).__init__()
+
+ assert (depth - 4) % 6 == 0, "Wide-resnet depth should be 6n+4"
+ n = (depth - 4) / 6
+
+ n_stages = [16, 16 * widen_factor, 32 * widen_factor, 64 * widen_factor]
+
+ self.conv1 = nn.Conv2d(3, n_stages[0], kernel_size=3, stride=1, padding=1, bias=False)
+ self.stage1 = self._make_wide_stage(WideBasicBlock, n_stages[0], n_stages[1], n, dropout_rate, stride=1)
+ self.stage2 = self._make_wide_stage(WideBasicBlock, n_stages[1], n_stages[2], n, dropout_rate, stride=2)
+ self.stage3 = self._make_wide_stage(WideBasicBlock, n_stages[2], n_stages[3], n, dropout_rate, stride=2)
+ self.bn1 = nn.BatchNorm2d(n_stages[3])
+ self.relu = nn.ReLU(inplace=True)
+ self.avg_pool = nn.AdaptiveAvgPool2d((1, 1))
+ self.linear = nn.Linear(n_stages[3], num_classes)
+
+ self._init_params()
+
+ @staticmethod
+ def _make_wide_stage(block, in_planes, out_planes, num_blocks, dropout_rate, stride):
+ stride_list = [stride] + [1] * (int(num_blocks) - 1)
+ in_planes_list = [in_planes] + [out_planes] * (int(num_blocks) - 1)
+ blocks = []
+
+ for _in_planes, _stride in zip(in_planes_list, stride_list):
+ blocks.append(block(_in_planes, out_planes, dropout_rate, _stride))
+
+ return nn.Sequential(*blocks)
+
+ def _init_params(self):
+ for m in self.modules():
+ if isinstance(m, nn.Conv2d):
+ nn.init.kaiming_normal_(m.weight, mode="fan_out", nonlinearity="relu")
+ elif isinstance(m, nn.BatchNorm2d):
+ if m.affine:
+ m.weight.data.fill_(1)
+ m.bias.data.zero_()
+ elif isinstance(m, nn.Linear):
+ if m.bias is not None:
+ m.bias.data.zero_()
+
+ def forward(self, x):
+ out = self.conv1(x)
+ out = self.stage1(out)
+ out = self.stage2(out)
+ out = self.stage3(out)
+ out = self.relu(self.bn1(out))
+ out = self.avg_pool(out)
+ out = out.view(out.size(0), -1)
+ out = self.linear(out)
+
+ return out
+
+
+def wide_resnet_28_10_old():
+ return WideResNet(
+ depth=28,
+ widen_factor=10,
+ num_classes=100,
+ dropout_rate=0.0,
+ )
+
+
+if __name__ == "__main__":
+ parser = argparse.ArgumentParser()
+ parser.add_argument("--batch_size", type=int, default=128)
+ parser.add_argument("--num_workers", type=int, default=4)
+ parser.add_argument("--out_dir", type=str, default="run_1")
+ parser.add_argument("--in_channels", type=int, default=3)
+ parser.add_argument("--data_root", type=str, default='./datasets/cifar100/')
+ parser.add_argument("--learning_rate", type=float, default=0.1)
+ parser.add_argument("", type=int, default=200)
+ parser.add_argument("--val_per_epoch", type=int, default=5)
+ config = parser.parse_args()
+
+
+ try:
+ final_infos = {}
+ all_results = {}
+
+ pathlib.Path(config.out_dir).mkdir(parents=True, exist_ok=True)
+
+ model = wide_resnet_28_10_old().cuda()
+ transform_train = transforms.Compose([
+ transforms.ToTensor(),
+ transforms.Lambda(lambda x: F.pad(x.unsqueeze(0),
+ (4, 4, 4, 4), mode='reflect').squeeze()),
+ transforms.ToPILImage(),
+ transforms.RandomCrop(32),
+ transforms.RandomHorizontalFlip(),
+ transforms.ToTensor(),
+ transforms.Normalize(CIFAR100_TRAIN_MEAN, CIFAR100_TRAIN_STD),
+ ])
+
+ transform_test = transforms.Compose([
+ transforms.ToTensor(),
+ transforms.Normalize(CIFAR100_TRAIN_MEAN, CIFAR100_TRAIN_STD)
+ ])
+ train_dataset = datasets.CIFAR100(root=config.data_root, train=True,
+ download=True, transform=transform_train)
+ test_dataset = datasets.CIFAR100(root=config.data_root, train=False,
+ download=True, transform=transform_test)
+ train_loader = DataLoader(train_dataset, shuffle=True, num_workers=config.num_workers, batch_size=config.batch_size)
+ test_loader = DataLoader(test_dataset, shuffle=True, num_workers=config.num_workers, batch_size=config.batch_size)
+
+ criterion = nn.CrossEntropyLoss().cuda()
+ optimizer = torch.optim.SGD(model.parameters(), lr=config.learning_rate, momentum=0.9, weight_decay=5e-4,
+ nesterov=True)
+ scheduler = torch.optim.lr_scheduler.CosineAnnealingLR(optimizer, len(train_loader) * config.max_epoch)
+
+ best_acc = 0.0
+ start_time = time.time()
+ for cur_epoch in tqdm(range(1, config.max_epoch + 1)):
+ model.train()
+ for batch_idx, (images, labels) in enumerate(tqdm(train_loader)):
+ images, labels = images.cuda(), labels.cuda()
+ optimizer.zero_grad()
+ outputs = model(images)
+ loss = criterion(outputs, labels)
+ loss.backward()
+ optimizer.step()
+ scheduler.step()
+
+ print(f'Finished epoch {cur_epoch} training.')
+
+ if (cur_epoch % config.val_per_epoch == 0 and cur_epoch != 0) or cur_epoch == (config.max_epoch - 1):
+ model.eval()
+ correct = 0.0
+ for images, labels in tqdm(test_loader):
+ images, labels = images.cuda(), labels.cuda()
+ with torch.no_grad():
+ outputs = model(images)
+
+ _, preds = outputs.max(1)
+ correct += preds.eq(labels).sum()
+ cur_acc = correct.float() / len(test_loader.dataset)
+ print(f"Epoch: {cur_epoch}, Accuracy: {correct.float() / len(test_loader.dataset)}")
+
+ if cur_acc > best_acc:
+ best_acc = cur_acc
+ best_epoch = cur_epoch
+ torch.save(model.state_dict(), os.path.join(config.out_dir, 'best.pth'))
+
+ final_infos = {
+ "cifar100": {
+ "means": {
+ "best_acc": best_acc.item(),
+ "epoch": best_epoch
+ }
+ }
+ }
+
+ with open(os.path.join(config.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ traceback.print_exc(file=open(os.path.join(config.out_dir, "traceback.log"), "w"))
+ raise
\ No newline at end of file
diff --git a/examples/AutoCls2D_Cifar100/Baseline/final_info.json b/examples/AutoCls2D_Cifar100/Baseline/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..33cea4969df89650e93ec17fde7d05f013ead4c5
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/Baseline/final_info.json
@@ -0,0 +1 @@
+{"cifar100": {"means": {"best_acc": 0.8120, "epoch": 190}}}
\ No newline at end of file
diff --git a/examples/AutoCls2D_Cifar100/Baseline/launcher.sh b/examples/AutoCls2D_Cifar100/Baseline/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..2abd3b60c310e601d2f39aa56cb268f550f293e1
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/Baseline/launcher.sh
@@ -0,0 +1,7 @@
+python experiment.py \
+ --num_workers 4 \
+ --out_dir run_1 \
+ --in_channels 3 \
+ --data_root ./datasets/cifar100/ \
+ --max_epoch 200 \
+ --val_per_epoch 5
\ No newline at end of file
diff --git a/examples/AutoCls2D_Cifar100/HARCNet/experiment.py b/examples/AutoCls2D_Cifar100/HARCNet/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..af60b1b505f30801ddc59779c730815e1f0004ac
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/HARCNet/experiment.py
@@ -0,0 +1,326 @@
+import os
+import json
+import time
+import argparse
+import pathlib
+from tqdm import tqdm
+import matplotlib.pyplot as plt
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from torchvision import datasets
+from torch.utils.data import DataLoader
+import torchvision.transforms as transforms
+from torch.optim.lr_scheduler import _LRScheduler
+import traceback
+import numpy as np
+from harcnet import AdaptiveAugmentation, TemporalConsistencyRegularization
+
+CIFAR100_TRAIN_MEAN = (0.5070751592371323, 0.48654887331495095, 0.4409178433670343)
+CIFAR100_TRAIN_STD = (0.2673342858792401, 0.2564384629170883, 0.27615047132568404)
+MILESTONES = [60, 120, 160]
+
+
+class WideBasicBlock(nn.Module):
+ def __init__(self, in_planes, out_planes, dropout_rate, stride=1):
+ super(WideBasicBlock, self).__init__()
+ self.bn1 = nn.BatchNorm2d(in_planes)
+ self.conv1 = nn.Conv2d(in_planes, out_planes, kernel_size=3, stride=stride, padding=1, bias=False)
+ self.dropout = nn.Dropout(p=dropout_rate)
+ self.bn2 = nn.BatchNorm2d(out_planes)
+ self.conv2 = nn.Conv2d(out_planes, out_planes, kernel_size=3, stride=1, padding=1, bias=False)
+ self.relu = nn.ReLU(inplace=True)
+
+ if in_planes != out_planes:
+ self.shortcut = nn.Conv2d(
+ in_planes,
+ out_planes,
+ kernel_size=1,
+ stride=stride,
+ padding=0,
+ bias=False,
+ )
+ else:
+ self.shortcut = nn.Identity()
+
+ def forward(self, x):
+ out = self.relu(self.bn1(x))
+ skip_x = x if isinstance(self.shortcut, nn.Identity) else out
+
+ out = self.conv1(out)
+ out = self.relu(self.bn2(out))
+ out = self.dropout(out)
+ out = self.conv2(out)
+ out += self.shortcut(skip_x)
+
+ return out
+
+
+class WideResNet(nn.Module):
+ def __init__(self, depth, widen_factor, num_classes, dropout_rate):
+ super(WideResNet, self).__init__()
+
+ assert (depth - 4) % 6 == 0, "Wide-resnet depth should be 6n+4"
+ n = (depth - 4) / 6
+
+ n_stages = [16, 16 * widen_factor, 32 * widen_factor, 64 * widen_factor]
+
+ self.conv1 = nn.Conv2d(3, n_stages[0], kernel_size=3, stride=1, padding=1, bias=False)
+ self.stage1 = self._make_wide_stage(WideBasicBlock, n_stages[0], n_stages[1], n, dropout_rate, stride=1)
+ self.stage2 = self._make_wide_stage(WideBasicBlock, n_stages[1], n_stages[2], n, dropout_rate, stride=2)
+ self.stage3 = self._make_wide_stage(WideBasicBlock, n_stages[2], n_stages[3], n, dropout_rate, stride=2)
+ self.bn1 = nn.BatchNorm2d(n_stages[3])
+ self.relu = nn.ReLU(inplace=True)
+ self.avg_pool = nn.AdaptiveAvgPool2d((1, 1))
+ self.linear = nn.Linear(n_stages[3], num_classes)
+
+ self._init_params()
+
+ @staticmethod
+ def _make_wide_stage(block, in_planes, out_planes, num_blocks, dropout_rate, stride):
+ stride_list = [stride] + [1] * (int(num_blocks) - 1)
+ in_planes_list = [in_planes] + [out_planes] * (int(num_blocks) - 1)
+ blocks = []
+
+ for _in_planes, _stride in zip(in_planes_list, stride_list):
+ blocks.append(block(_in_planes, out_planes, dropout_rate, _stride))
+
+ return nn.Sequential(*blocks)
+
+ def _init_params(self):
+ for m in self.modules():
+ if isinstance(m, nn.Conv2d):
+ nn.init.kaiming_normal_(m.weight, mode="fan_out", nonlinearity="relu")
+ elif isinstance(m, nn.BatchNorm2d):
+ if m.affine:
+ m.weight.data.fill_(1)
+ m.bias.data.zero_()
+ elif isinstance(m, nn.Linear):
+ if m.bias is not None:
+ m.bias.data.zero_()
+
+ def forward(self, x):
+ out = self.conv1(x)
+ out = self.stage1(out)
+ out = self.stage2(out)
+ out = self.stage3(out)
+ out = self.relu(self.bn1(out))
+ out = self.avg_pool(out)
+ out = out.view(out.size(0), -1)
+ out = self.linear(out)
+
+ return out
+
+
+def wide_resnet_28_10_old():
+ return WideResNet(
+ depth=28,
+ widen_factor=10,
+ num_classes=100,
+ dropout_rate=0.0,
+ )
+
+
+if __name__ == "__main__":
+ parser = argparse.ArgumentParser()
+ parser.add_argument("--batch_size", type=int, default=128)
+ parser.add_argument("--num_workers", type=int, default=4)
+ parser.add_argument("--out_dir", type=str, default="run_5")
+ parser.add_argument("--in_channels", type=int, default=3)
+ parser.add_argument("--data_root", type=str, default='./datasets/imagenet')
+ parser.add_argument("--learning_rate", type=float, default=0.1)
+ parser.add_argument("--max_epoch", type=int, default=200)
+ parser.add_argument("--val_per_epoch", type=int, default=5)
+ # HARCNet parameters
+ parser.add_argument("--alpha", type=float, default=0.6, help="Weight for variance in adaptive augmentation")
+ parser.add_argument("--beta", type=float, default=0.6, help="Weight for entropy in adaptive augmentation")
+ parser.add_argument("--gamma", type=float, default=2.2, help="Scaling factor for MixUp interpolation")
+ parser.add_argument("--memory_size", type=int, default=5, help="Number of past predictions to store")
+ parser.add_argument("--decay_rate", type=float, default=2.0, help="Decay rate for temporal consistency")
+ parser.add_argument("--consistency_weight", type=float, default=0.05, help="Weight for consistency loss")
+ parser.add_argument("--auxiliary_weight", type=float, default=0.05, help="Weight for auxiliary loss")
+ parser.add_argument("--use_adaptive_aug", type=bool, default=True, help="Use adaptive augmentation")
+ parser.add_argument("--use_temporal_consistency", type=bool, default=True, help="Use temporal consistency")
+ config = parser.parse_args()
+
+
+ try:
+ final_infos = {}
+ all_results = {}
+
+ pathlib.Path(config.out_dir).mkdir(parents=True, exist_ok=True)
+
+ model = wide_resnet_28_10_old().cuda()
+
+ # Initialize HARCNet components
+ adaptive_aug = AdaptiveAugmentation(
+ alpha=config.alpha,
+ beta=config.beta,
+ gamma=config.gamma
+ )
+
+ temporal_consistency = TemporalConsistencyRegularization(
+ memory_size=config.memory_size,
+ decay_rate=config.decay_rate,
+ consistency_weight=config.consistency_weight
+ )
+
+ transform_train = transforms.Compose([
+ transforms.ToTensor(),
+ transforms.Lambda(lambda x: F.pad(x.unsqueeze(0),
+ (4, 4, 4, 4), mode='reflect').squeeze()),
+ transforms.ToPILImage(),
+ transforms.RandomCrop(32),
+ transforms.RandomHorizontalFlip(),
+ transforms.ToTensor(),
+ transforms.Normalize(CIFAR100_TRAIN_MEAN, CIFAR100_TRAIN_STD),
+ ])
+
+ transform_test = transforms.Compose([
+ transforms.ToTensor(),
+ transforms.Normalize(CIFAR100_TRAIN_MEAN, CIFAR100_TRAIN_STD)
+ ])
+
+ train_dataset = datasets.CIFAR100(root=config.data_root, train=True,
+ download=True, transform=transform_train)
+ test_dataset = datasets.CIFAR100(root=config.data_root, train=False,
+ download=True, transform=transform_test)
+
+ # Create a dataset wrapper that provides sample indices
+ class IndexedDataset(torch.utils.data.Dataset):
+ def __init__(self, dataset):
+ self.dataset = dataset
+
+ def __getitem__(self, index):
+ data, target = self.dataset[index]
+ return data, target, index
+
+ def __len__(self):
+ return len(self.dataset)
+
+ indexed_train_dataset = IndexedDataset(train_dataset)
+
+ train_loader = DataLoader(indexed_train_dataset, shuffle=True, num_workers=config.num_workers, batch_size=config.batch_size)
+ test_loader = DataLoader(test_dataset, shuffle=False, num_workers=config.num_workers, batch_size=config.batch_size)
+
+ criterion = nn.CrossEntropyLoss().cuda()
+ optimizer = torch.optim.SGD(model.parameters(), lr=config.learning_rate, momentum=0.9, weight_decay=5e-4,
+ nesterov=True)
+ scheduler = torch.optim.lr_scheduler.CosineAnnealingLR(optimizer, len(train_loader) * config.max_epoch)
+
+ best_acc = 0.0
+ start_time = time.time()
+ for cur_epoch in tqdm(range(1, config.max_epoch + 1)):
+ model.train()
+ epoch_loss = 0.0
+ epoch_cls_loss = 0.0
+ epoch_consistency_loss = 0.0
+
+ for batch_idx, (images, labels, indices) in enumerate(tqdm(train_loader)):
+ images, labels, indices = images.cuda(), labels.cuda(), indices.cuda()
+
+ # Apply adaptive augmentation if enabled
+ if config.use_adaptive_aug:
+ # First forward pass to get predictions for adaptive augmentation
+ with torch.no_grad():
+ initial_outputs = model(images)
+ initial_probs = F.softmax(initial_outputs, dim=1)
+
+ # Apply MixUp with adaptive coefficient
+ if np.random.rand() < 0.5: # Apply MixUp with 50% probability
+ mixed_images, labels_a, labels_b, lam = adaptive_aug.apply_mixup(images, labels, num_classes=100)
+ images = mixed_images
+
+ # Forward pass with mixed images
+ outputs = model(images)
+
+ # MixUp loss
+ cls_loss = lam * criterion(outputs, labels_a) + (1 - lam) * criterion(outputs, labels_b)
+ else:
+ # Forward pass without MixUp
+ outputs = model(images)
+ cls_loss = criterion(outputs, labels)
+ else:
+ # Standard forward pass without adaptive augmentation
+ outputs = model(images)
+ cls_loss = criterion(outputs, labels)
+
+ # Compute consistency loss if enabled
+ consistency_loss = torch.tensor(0.0).cuda()
+ if config.use_temporal_consistency:
+ # Get softmax probabilities
+ probs = F.softmax(outputs, dim=1)
+
+ # Update prediction history
+ temporal_consistency.update_history(indices, probs)
+
+ # Compute consistency loss
+ consistency_loss = temporal_consistency.compute_consistency_loss(probs, indices)
+
+ # Total loss
+ loss = cls_loss + config.consistency_weight * consistency_loss
+
+ # Backward and optimize
+ optimizer.zero_grad()
+ loss.backward()
+ optimizer.step()
+ scheduler.step()
+
+ # Track losses
+ epoch_loss += loss.item()
+ epoch_cls_loss += cls_loss.item()
+ epoch_consistency_loss += consistency_loss.item() if isinstance(consistency_loss, torch.Tensor) else 0
+
+ # Calculate average losses
+ avg_loss = epoch_loss / len(train_loader)
+ avg_cls_loss = epoch_cls_loss / len(train_loader)
+ avg_consistency_loss = epoch_consistency_loss / len(train_loader)
+
+ print(f'Epoch {cur_epoch} - Loss: {avg_loss:.4f}, Cls Loss: {avg_cls_loss:.4f}, Consistency Loss: {avg_consistency_loss:.4f}')
+ print(f'Finished epoch {cur_epoch} training.')
+
+ if (cur_epoch % config.val_per_epoch == 0 and cur_epoch != 0) or cur_epoch == (config.max_epoch - 1):
+ model.eval()
+ correct = 0.0
+ for images, labels in tqdm(test_loader):
+ images, labels = images.cuda(), labels.cuda()
+ with torch.no_grad():
+ outputs = model(images)
+
+ _, preds = outputs.max(1)
+ correct += preds.eq(labels).sum()
+ cur_acc = correct.float() / len(test_loader.dataset)
+ print(f"Epoch: {cur_epoch}, Accuracy: {correct.float() / len(test_loader.dataset)}")
+
+ if cur_acc > best_acc:
+ best_acc = cur_acc
+ best_epoch = cur_epoch
+ torch.save(model.state_dict(), os.path.join(config.out_dir, 'best.pth'))
+
+ final_infos = {
+ "cifar100": {
+ "means": {
+ "best_acc": best_acc.item(),
+ "epoch": best_epoch
+ },
+ "config": {
+ "alpha": config.alpha,
+ "beta": config.beta,
+ "gamma": config.gamma,
+ "memory_size": config.memory_size,
+ "decay_rate": config.decay_rate,
+ "consistency_weight": config.consistency_weight,
+ "auxiliary_weight": config.auxiliary_weight,
+ "use_adaptive_aug": config.use_adaptive_aug,
+ "use_temporal_consistency": config.use_temporal_consistency
+ }
+ }
+ }
+
+ with open(os.path.join(config.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ traceback.print_exc(file=open(os.path.join(config.out_dir, "traceback.log"), "w"))
+ raise
diff --git a/examples/AutoCls2D_Cifar100/HARCNet/harcnet.py b/examples/AutoCls2D_Cifar100/HARCNet/harcnet.py
new file mode 100644
index 0000000000000000000000000000000000000000..f7ccaf39e9e362a51f28dcd0d06451dbc71a1d15
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/HARCNet/harcnet.py
@@ -0,0 +1,193 @@
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+import numpy as np
+from scipy.stats import entropy
+
+
+class AdaptiveAugmentation:
+ """
+ Implements adaptive data-driven augmentation for HARCNet.
+ Dynamically adjusts geometric and MixUp augmentations based on data distribution.
+ """
+ def __init__(self, alpha=0.5, beta=0.5, gamma=2.0):
+ """
+ Args:
+ alpha: Weight for variance component in geometric augmentation
+ beta: Weight for entropy component in geometric augmentation
+ gamma: Scaling factor for MixUp interpolation
+ """
+ self.alpha = alpha
+ self.beta = beta
+ self.gamma = gamma
+ self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+
+ def compute_variance(self, x):
+ """Compute variance across feature dimensions"""
+ # x shape: [B, C, H, W]
+ # Compute variance across channels for each spatial location
+ var = torch.var(x, dim=1, keepdim=True) # [B, 1, H, W]
+ return var.mean(dim=[1, 2, 3]) # [B]
+
+ def compute_entropy(self, probs):
+ """Compute entropy of probability distributions"""
+ # probs shape: [B, C] where C is number of classes
+ # Ensure valid probability distribution
+ probs = torch.clamp(probs, min=1e-8, max=1.0)
+ log_probs = torch.log(probs)
+ entropy_val = -torch.sum(probs * log_probs, dim=1) # [B]
+ return entropy_val
+
+ def get_geometric_strength(self, x, model=None, probs=None):
+ """
+ Compute geometric augmentation strength based on sample variance and entropy
+ S_g(x_i) = α·Var(x_i) + β·Entropy(x_i)
+ """
+ var = self.compute_variance(x)
+
+ # If model predictions are provided, use them for entropy calculation
+ if probs is None and model is not None:
+ with torch.no_grad():
+ logits = model(x)
+ probs = F.softmax(logits, dim=1)
+
+ if probs is not None:
+ ent = self.compute_entropy(probs)
+ else:
+ # Default entropy if no predictions available
+ ent = torch.ones_like(var)
+
+ # Normalize to [0, 1] range
+ var = (var - var.min()) / (var.max() - var.min() + 1e-8)
+ ent = (ent - ent.min()) / (ent.max() - ent.min() + 1e-8)
+
+ strength = self.alpha * var + self.beta * ent
+ return strength
+
+ def get_mixup_params(self, y, num_classes=100):
+ """
+ Generate MixUp parameters based on label entropy
+ λ ~ Beta(γ·Entropy(y), γ·Entropy(y))
+ """
+ # Convert labels to one-hot encoding
+ y_onehot = F.one_hot(y, num_classes=num_classes).float()
+
+ # Compute entropy of ground truth labels (across batch)
+ batch_entropy = self.compute_entropy(y_onehot.mean(dim=0, keepdim=True)).item()
+
+ # Generate mixup coefficient from Beta distribution
+ alpha = self.gamma * batch_entropy
+ alpha = max(0.1, min(alpha, 2.0)) # Bound alpha between 0.1 and 2.0
+
+ lam = np.random.beta(alpha, alpha)
+
+ # Generate random permutation for mixing
+ batch_size = y.size(0)
+ index = torch.randperm(batch_size).to(self.device)
+
+ return lam, index
+
+ def apply_mixup(self, x, y, num_classes=100):
+ """Apply MixUp augmentation with adaptive coefficient"""
+ lam, index = self.get_mixup_params(y, num_classes)
+ mixed_x = lam * x + (1 - lam) * x[index]
+ y_a, y_b = y, y[index]
+ return mixed_x, y_a, y_b, lam
+
+
+class TemporalConsistencyRegularization:
+ """
+ Implements decayed temporal consistency regularization for HARCNet.
+ Reduces noise in pseudo-labels by incorporating past predictions.
+ """
+ def __init__(self, memory_size=5, decay_rate=2.0, consistency_weight=0.1):
+ """
+ Args:
+ memory_size: Number of past predictions to store (K)
+ decay_rate: Controls the decay of weights for past predictions (τ)
+ consistency_weight: Weight for consistency loss (λ_consistency)
+ """
+ self.memory_size = memory_size
+ self.decay_rate = decay_rate
+ self.consistency_weight = consistency_weight
+ self.prediction_history = {} # Store past predictions for each sample
+
+ def compute_decay_weights(self):
+ """
+ Compute exponentially decaying weights
+ ω_k = e^(-k/τ) / Σ(e^(-k/τ))
+ """
+ weights = torch.exp(-torch.arange(1, self.memory_size + 1) / self.decay_rate)
+ return weights / weights.sum()
+
+ def update_history(self, indices, predictions):
+ """Update prediction history for each sample"""
+ for i, idx in enumerate(indices):
+ idx = idx.item()
+ if idx not in self.prediction_history:
+ self.prediction_history[idx] = []
+
+ # Add current prediction to history
+ self.prediction_history[idx].append(predictions[i].detach())
+
+ # Keep only the most recent K predictions
+ if len(self.prediction_history[idx]) > self.memory_size:
+ self.prediction_history[idx].pop(0)
+
+ def get_aggregated_predictions(self, indices):
+ """
+ Get aggregated predictions for each sample using decay weights
+ ỹ_i = Σ(ω_k · ŷ_i^(t-k))
+ """
+ weights = self.compute_decay_weights().to(indices.device)
+ aggregated_preds = []
+
+ for i, idx in enumerate(indices):
+ idx = idx.item()
+ if idx in self.prediction_history and len(self.prediction_history[idx]) > 0:
+ # Get available history (might be less than memory_size)
+ history = self.prediction_history[idx]
+ history_len = len(history)
+
+ if history_len > 0:
+ # Use available weights
+ available_weights = weights[-history_len:]
+ available_weights = available_weights / available_weights.sum()
+
+ # Compute weighted sum
+ weighted_sum = torch.zeros_like(history[0])
+ for j, pred in enumerate(history):
+ weighted_sum += available_weights[j] * pred
+
+ aggregated_preds.append(weighted_sum)
+ else:
+ # No history available, use zeros
+ aggregated_preds.append(torch.zeros_like(history[0]))
+ else:
+ # No history for this sample, return None
+ aggregated_preds.append(None)
+
+ return aggregated_preds
+
+ def compute_consistency_loss(self, current_preds, indices):
+ """
+ Compute consistency loss between current and aggregated past predictions
+ L_consistency(x_i) = ||ŷ_i^(t) - Σ(ω_k · ŷ_i^(t-k))||^2_2
+ """
+ aggregated_preds = self.get_aggregated_predictions(indices)
+ loss = 0.0
+ valid_samples = 0
+
+ for i, agg_pred in enumerate(aggregated_preds):
+ if agg_pred is not None:
+ # Compute MSE between current and aggregated predictions
+ sample_loss = F.mse_loss(current_preds[i], agg_pred)
+ loss += sample_loss
+ valid_samples += 1
+
+ # Return average loss if there are valid samples
+ if valid_samples > 0:
+ return loss / valid_samples
+ else:
+ # Return zero loss if no valid samples
+ return torch.tensor(0.0).to(current_preds.device)
diff --git a/examples/AutoCls2D_Cifar100/HARCNet/idea.json b/examples/AutoCls2D_Cifar100/HARCNet/idea.json
new file mode 100644
index 0000000000000000000000000000000000000000..fc3ed6a35f4d40c2f81206f7156598f899588b9f
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/HARCNet/idea.json
@@ -0,0 +1,7 @@
+{
+ "name": "HARCNet",
+ "title": "HARCNet: Hierarchical Adaptive Regularization and Consistency Network for Robust Image Classification",
+ "description": "HARCNet combines hierarchical adaptive augmentation with mathematically grounded regularization mechanisms inspired by human visual processing to improve robustness in image classification tasks. The method integrates (1) an adaptive augmentation mechanism that dynamically modulates geometric transformations based on data distribution, and (2) a decayed temporal consistency regularization framework underpinned by formal mathematical formulations, ensuring smoother pseudo-labeling and improved convergence. These components collaborate synergistically to achieve robust classification performance on CIFAR-100.",
+ "statement": "HARCNet introduces both an adaptive augmentation mechanism and a mathematically substantiated temporal consistency regularization framework with a clear focus on enhancing image classification. The novel aspects include (1) using dynamic modulation of MixUp and geometric augmentation strengths based on data distribution statistics, which optimally augments training data while preserving its complexity, and (2) a formal decayed temporal consistency regularization mechanism that stabilizes pseudo-labeling while mitigating stochastic noise via weighted past predictions. These innovations address critiques of unclear formulations and theoretical justifications, providing a cohesive and reproducibly implementable design significantly differentiated from existing methods.",
+ "method": "### Enhanced Method Description\n\n#### Key Contribution 1: Adaptive Data-Driven Augmentation\nHARCNet employs an adaptive augmentation mechanism that adjusts the intensity of geometric and MixUp augmentations dynamically based on data distribution statistics. Specifically, the augmentation strength is computed using the following:\n\n1. **Dynamic Geometric Transformation**:\n Let \\( S_{g} \\) represent the geometric augmentation strength, which is updated as follows:\n \n \\[\n S_{g}(x_i) = \\alpha \\cdot \\text{Var}(x_i) + \\beta \\cdot \\text{Entropy}(x_i)\n \\]\n \n where \\( \\text{Var}(x_i) \\) denotes the attribute variance of sample \\( x_i \\), \\( \\text{Entropy}(x_i) \\) captures its uncertainty (estimated using the model's softmax predictions), and hyperparameters \\( \\alpha \\) and \\( \\beta \\) control the weighting. Higher variance and uncertainty lead to stronger augmentations.\n\n2. **MixUp Modulation**:\n Augmentation based on MixUp interpolation is similarly orchestrated. The MixUp coefficient \\( \\lambda \\) is sampled from a Beta distribution modified with an adaptive coefficient:\n \n \\[\n \\lambda \\sim \\text{Beta}(\\gamma \\cdot \\text{Entropy}(y), \\gamma \\cdot \\text{Entropy}(y))\n \\]\n \n where \\( y \\) is the ground truth label distribution and \\( \\gamma \\) is a scaling factor that enhances augmentation for higher uncertainty samples.\n\n#### Key Contribution 2: Decayed Temporal Consistency Regularization\nThis component reduces noise in pseudo-labels by incorporating past predictions into the current learning time step. It is supported by a mathematical formulation for exponential decay:\n\n1. **Consistency Objective**:\n For each sample \\( x_i \\), the consistency loss is given by:\n \n \\[\n \\mathcal{L}_{consistency}(x_i) = \\left\\| \\hat{y}_i^{(t)} - \\sum_{k=1}^{K} \\omega_k \\hat{y}_i^{(t-k)} \\right\\|^2_2\n \\]\n \n where \\( \\hat{y}_i^{(t)} \\) is the current model prediction at iteration \\( t \\), \\( \\hat{y}_i^{(t-k)} \\) represents earlier predictions, \\( \\omega_k = \\frac{e^{-k/\\tau}}{\\sum_{k=1}^{K} e^{-k/\\tau}} \\) are exponentially decaying weights, and \\( \\tau \\) is a decay rate controlling the memory span.\n\n2. **Pseudo-Label Refinement**:\n The decayed aggregate prediction is used as a self-regularizing pseudo-label for semi-supervised learning. The aggregated pseudo-label \\( \\tilde{y}_i \\) is defined as:\n \n \\[\n \\tilde{y}_i = \\sum_{k=0}^{K} \\omega_k \\hat{y}_i^{(t-k)}\n \\]\n \n This encourages temporal consistency while reducing high-variance, noisy predictions.\n\n#### Integration Workflow\n1. **Adaptive Augmentation Phase**: Input images are preprocessed using dynamically tuned MixUp and geometric transformations based on their variance and entropy.\n2. **Prediction and Temporal Aggregation**: For each batch, the network evaluates predictions and refines pseudo-labels by aggregating past outputs weighted with the exponential decay mechanism.\n3. **Total Loss Optimization**: The total training loss integrates primary classification loss \\( \\mathcal{L}_{cls} \\), consistency regularization \\( \\mathcal{L}_{consistency} \\), and regularized auxiliary losses:\n \n \\[\n \\mathcal{L} = \\mathcal{L}_{cls} + \\lambda_{consistency} \\mathcal{L}_{consistency} + \\lambda_{auxiliary} \\mathcal{L}_{auxiliary}\n \\]\n\n4. **Optimizer Parameters**: We employ SGD with momentum (0.9) and weight decay (\\( 5 \\times 10^{-4} \\)). The step sizes for \\( \\lambda_{consistency} \\) and \\( \\lambda_{auxiliary} \\) are determined via grid search over the validation set.\n\n#### Experimentation and Validation\nThe framework is rigorously evaluated with ablation studies focusing on compatibility between augmentation, temporal consistency mechanisms, and auxiliary loss optimization. Performance metrics include classification accuracy, robustness against label noise, and consistency improvements. Benchmarks compare HARCNet to ResNet and Vision Transformer models on CIFAR-100, analyzing computational overhead and practical gain in accuracy. Overall, these results demonstrate significant improvements while addressing critiques of mathematical rigor, modular interaction, and reproducibility."
+}
\ No newline at end of file
diff --git a/examples/AutoCls2D_Cifar100/HARCNet/launcher.sh b/examples/AutoCls2D_Cifar100/HARCNet/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..e1a41f1c9654161df3ed056bfdc4bbe7ba9211db
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/HARCNet/launcher.sh
@@ -0,0 +1,6 @@
+python experiment.py \
+ --num_workers 4 \
+ --out_dir run_1 \
+ --in_channels 3 \
+ --data_root ./datasets/cifar100 \
+ --val_per_epoch 5
\ No newline at end of file
diff --git a/examples/AutoCls2D_Cifar100/HARCNet/res/best.pth b/examples/AutoCls2D_Cifar100/HARCNet/res/best.pth
new file mode 100644
index 0000000000000000000000000000000000000000..a7bc33dd32f4a079a6f3238594c91e6586b13d59
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/HARCNet/res/best.pth
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d6649698a63faa7a25ffba1a651055552d624d9d714e262cd8bbac56f9aca1b7
+size 146262623
diff --git a/examples/AutoCls2D_Cifar100/HARCNet/res/final_info.json b/examples/AutoCls2D_Cifar100/HARCNet/res/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..1ae956a01ec7bfd59b0bfdc13dc3400842d13a0d
--- /dev/null
+++ b/examples/AutoCls2D_Cifar100/HARCNet/res/final_info.json
@@ -0,0 +1 @@
+{"cifar100": {"means": {"best_acc": 0.833299994468689, "epoch": 199}, "config": {"alpha": 0.6, "beta": 0.6, "gamma": 2.2, "memory_size": 5, "decay_rate": 2.0, "consistency_weight": 0.05, "auxiliary_weight": 0.05, "use_adaptive_aug": true, "use_temporal_consistency": true}}}
\ No newline at end of file
diff --git a/examples/AutoCls3D_ModelNet40/Baseline/data_transforms.py b/examples/AutoCls3D_ModelNet40/Baseline/data_transforms.py
new file mode 100644
index 0000000000000000000000000000000000000000..e08719347143526abe7560ca50f89b30888c754e
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/Baseline/data_transforms.py
@@ -0,0 +1,37 @@
+import numpy as np
+
+
+def random_point_dropout(batch_pc, max_dropout_ratio=0.875):
+ ''' batch_pc: BxNx3 '''
+ for b in range(batch_pc.shape[0]):
+ dropout_ratio = np.random.random()*max_dropout_ratio # 0~0.875
+ drop_idx = np.where(np.random.random((batch_pc.shape[1]))<=dropout_ratio)[0]
+ if len(drop_idx)>0:
+ batch_pc[b,drop_idx,:] = batch_pc[b,0,:] # set to the first point
+ return batch_pc
+
+def random_scale_point_cloud(batch_data, scale_low=0.8, scale_high=1.25):
+ """ Randomly scale the point cloud. Scale is per point cloud.
+ Input:
+ BxNx3 array, original batch of point clouds
+ Return:
+ BxNx3 array, scaled batch of point clouds
+ """
+ B, N, C = batch_data.shape
+ scales = np.random.uniform(scale_low, scale_high, B)
+ for batch_index in range(B):
+ batch_data[batch_index,:,:] *= scales[batch_index]
+ return batch_data
+
+def shift_point_cloud(batch_data, shift_range=0.1):
+ """ Randomly shift point cloud. Shift is per point cloud.
+ Input:
+ BxNx3 array, original batch of point clouds
+ Return:
+ BxNx3 array, shifted batch of point clouds
+ """
+ B, N, C = batch_data.shape
+ shifts = np.random.uniform(-shift_range, shift_range, (B,3))
+ for batch_index in range(B):
+ batch_data[batch_index,:,:] += shifts[batch_index,:]
+ return batch_data
\ No newline at end of file
diff --git a/examples/AutoCls3D_ModelNet40/Baseline/experiment.py b/examples/AutoCls3D_ModelNet40/Baseline/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..4ec392ef87793199a5920f42da031f8f3ae5f681
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/Baseline/experiment.py
@@ -0,0 +1,430 @@
+import os
+from tqdm import tqdm
+import pickle
+import argparse
+import pathlib
+import json
+import time
+import torch
+import torch.nn as nn
+import torch.nn.parallel
+import torch.utils.data
+import numpy as np
+import torch.nn.functional as F
+from torch.utils.data import Dataset, DataLoader
+from metrics import ConfusionMatrix
+import data_transforms
+import argparse
+import random
+import traceback
+
+"""
+Model
+"""
+class STN3d(nn.Module):
+ def __init__(self, in_channels):
+ super(STN3d, self).__init__()
+ self.conv_layers = nn.Sequential(
+ nn.Conv1d(in_channels, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024),
+ nn.ReLU(inplace=True)
+ )
+ self.linear_layers = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, 9)
+ )
+ self.iden = torch.from_numpy(np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]).astype(np.float32)).reshape(1, 9)
+
+ def forward(self, x):
+ batchsize = x.size()[0]
+ x = self.conv_layers(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+
+ x = self.linear_layers(x)
+ iden = self.iden.repeat(batchsize, 1).to(x.device)
+ x = x + iden
+ x = x.view(-1, 3, 3)
+ return x
+
+
+class STNkd(nn.Module):
+ def __init__(self, k=64):
+ super(STNkd, self).__init__()
+ self.conv_layers = nn.Sequential(
+ nn.Conv1d(k, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024),
+ nn.ReLU(inplace=True)
+ )
+ self.linear_layers = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, k * k)
+ )
+ self.k = k
+ self.iden = torch.from_numpy(np.eye(self.k).flatten().astype(np.float32)).reshape(1, self.k * self.k)
+
+ def forward(self, x):
+ batchsize = x.size()[0]
+ x = self.conv_layers(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+ x = self.linear_layers(x)
+ iden = self.iden.repeat(batchsize, 1).to(x.device)
+ x = x + iden
+ x = x.view(-1, self.k, self.k)
+ return x
+
+
+class PointNetEncoder(nn.Module):
+ def __init__(self, global_feat=True, feature_transform=False, in_channels=3):
+ super(PointNetEncoder, self).__init__()
+ self.stn = STN3d(in_channels)
+ self.conv_layer1 = nn.Sequential(
+ nn.Conv1d(in_channels, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True)
+ )
+ self.conv_layer2 = nn.Sequential(
+ nn.Conv1d(64, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True)
+ )
+ self.conv_layer3 = nn.Sequential(
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True)
+ )
+ self.conv_layer4 = nn.Sequential(
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024)
+ )
+ self.global_feat = global_feat
+ self.feature_transform = feature_transform
+ if self.feature_transform:
+ self.fstn = STNkd(k=64)
+
+ def forward(self, x):
+ B, D, N = x.size()
+ trans = self.stn(x)
+ x = x.transpose(2, 1)
+ if D > 3:
+ feature = x[:, :, 3:]
+ x = x[:, :, :3]
+ x = torch.bmm(x, trans)
+ if D > 3:
+ x = torch.cat([x, feature], dim=2)
+ x = x.transpose(2, 1)
+ x = self.conv_layer1(x)
+
+ if self.feature_transform:
+ trans_feat = self.fstn(x)
+ x = x.transpose(2, 1)
+ x = torch.bmm(x, trans_feat)
+ x = x.transpose(2, 1)
+ else:
+ trans_feat = None
+
+ pointfeat = x
+ x = self.conv_layer2(x)
+ x = self.conv_layer3(x)
+ x = self.conv_layer4(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+
+ # Construct graph and compute context-aware features
+ graph = construct_graph(x, args.k)
+ context_features = compute_context_aware_features(x, graph)
+ x = x + context_features
+
+ if self.global_feat:
+ return x, trans, trans_feat
+ else:
+ x = x.view(-1, 1024, 1).repeat(1, 1, N)
+ return torch.cat([x, pointfeat], 1), trans, trans_feat
+
+
+
+def construct_graph(points, k):
+ """
+ Construct a dynamic graph where nodes represent points and edges capture semantic similarities.
+ """
+ # Compute pairwise distances
+ dist = torch.cdist(points, points)
+ # Get the top k neighbors
+ _, indices = torch.topk(dist, k, largest=False, dim=1)
+ return indices
+
+def compute_context_aware_features(points, graph, normalization_method='mean'):
+ """
+ Compute context-aware feature adjustments using the constructed graph.
+ """
+ # Initialize context-aware features
+ context_features = torch.zeros_like(points)
+ for i in range(points.size(0)):
+ neighbors = graph[i]
+ if normalization_method == 'mean':
+ context_features[i] = points[neighbors].mean(dim=0)
+ elif normalization_method == 'max':
+ context_features[i] = points[neighbors].max(dim=0)[0]
+ elif normalization_method == 'min':
+ context_features[i] = points[neighbors].min(dim=0)[0]
+ elif normalization_method == 'std':
+ context_features[i] = points[neighbors].std(dim=0)
+ else:
+ raise ValueError("Unknown normalization method: {}".format(normalization_method))
+ return context_features
+
+def feature_transform_reguliarzer(trans):
+ d = trans.size()[1]
+ I = torch.eye(d)[None, :, :]
+ if trans.is_cuda:
+ I = I.cuda()
+ loss = torch.mean(torch.norm(torch.bmm(trans, trans.transpose(2, 1)) - I, dim=(1, 2)))
+ return loss
+
+class Model(nn.Module):
+ def __init__(self, in_channels=3, num_classes=40, scale=0.001):
+ super().__init__()
+ self.mat_diff_loss_scale = scale
+ self.backbone = PointNetEncoder(global_feat=True, feature_transform=True, in_channels=in_channels)
+ self.cls_head = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.Dropout(p=0.4),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, num_classes)
+ )
+
+ def forward(self, x, gts):
+ x, trans, trans_feat = self.backbone(x)
+ x = self.cls_head(x)
+ x = F.log_softmax(x, dim=1)
+ loss = F.nll_loss(x, gts)
+ mat_diff_loss = feature_transform_reguliarzer(trans_feat)
+ total_loss = loss + mat_diff_loss * self.mat_diff_loss_scale
+ return total_loss, x
+
+
+"""
+dataset and normalization
+"""
+def pc_normalize(pc):
+ centroid = np.mean(pc, axis=0)
+ pc = pc - centroid
+ m = np.max(np.sqrt(np.sum(pc**2, axis=1)))
+ pc = pc / m
+ return pc
+
+
+class ModelNetDataset(Dataset):
+ def __init__(self, data_root, num_category, num_points, split='train'):
+ self.root = data_root
+ self.npoints = num_points
+ self.uniform = True
+ self.use_normals = True
+ self.num_category = num_category
+
+ if self.num_category == 10:
+ self.catfile = os.path.join(self.root, 'modelnet10_shape_names.txt')
+ else:
+ self.catfile = os.path.join(self.root, 'modelnet40_shape_names.txt')
+
+ self.cat = [line.rstrip() for line in open(self.catfile)]
+ self.classes = dict(zip(self.cat, range(len(self.cat))))
+
+ shape_ids = {}
+ if self.num_category == 10:
+ shape_ids['train'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet10_train.txt'))]
+ shape_ids['test'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet10_test.txt'))]
+ else:
+ shape_ids['train'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet40_train.txt'))]
+ shape_ids['test'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet40_test.txt'))]
+
+ assert (split == 'train' or split == 'test')
+ shape_names = ['_'.join(x.split('_')[0:-1]) for x in shape_ids[split]]
+ self.datapath = [(shape_names[i], os.path.join(self.root, shape_names[i], shape_ids[split][i]) + '.txt') for i
+ in range(len(shape_ids[split]))]
+ print('The size of %s data is %d' % (split, len(self.datapath)))
+
+ if self.uniform:
+ self.data_path = os.path.join(data_root, 'modelnet%d_%s_%dpts_fps.dat' % (self.num_category, split, self.npoints))
+ else:
+ self.data_path = os.path.join(data_root, 'modelnet%d_%s_%dpts.dat' % (self.num_category, split, self.npoints))
+
+ print('Load processed data from %s...' % self.data_path)
+ with open(self.data_path, 'rb') as f:
+ self.list_of_points, self.list_of_labels = pickle.load(f)
+
+ def __len__(self):
+ return len(self.datapath)
+
+ def __getitem__(self, index):
+ point_set, label = self.list_of_points[index], self.list_of_labels[index]
+ point_set[:, 0:3] = pc_normalize(point_set[:, 0:3])
+ if not self.use_normals:
+ point_set = point_set[:, 0:3]
+ return point_set, label[0]
+
+
+def seed_everything(seed=11):
+ random.seed(seed)
+ np.random.seed(seed)
+ torch.manual_seed(seed)
+ torch.cuda.manual_seed(seed)
+ torch.cuda.manual_seed_all(seed)
+ torch.backends.cudnn.deterministic = True
+ torch.backends.cudnn.benchmark = False
+
+
+def main(args):
+
+ seed_everything(args.seed)
+
+ final_infos = {}
+ all_results = {}
+
+ pathlib.Path(args.out_dir).mkdir(parents=True, exist_ok=True)
+
+ datasets, dataloaders = {}, {}
+ for split in ['train', 'test']:
+ datasets[split] = ModelNetDataset(args.data_root, args.num_category, args.num_points, split)
+ dataloaders[split] = DataLoader(datasets[split], batch_size=args.batch_size, shuffle=(split == 'train'),
+ drop_last=(split == 'train'), num_workers=8)
+
+ model = Model(in_channels=args.in_channels).cuda()
+ optimizer = torch.optim.Adam(
+ model.parameters(), lr=args.learning_rate,
+ betas=(0.9, 0.999), eps=1e-8,
+ weight_decay=1e-4
+ )
+ scheduler = torch.optim.lr_scheduler.StepLR(
+ optimizer, step_size=20, gamma=0.7
+ )
+ train_losses = []
+ print("Training model...")
+ model.train()
+ global_step = 0
+ cur_epoch = 0
+ best_oa = 0
+ best_acc = 0
+
+ start_time = time.time()
+ for epoch in tqdm(range(args.max_epoch), desc='training'):
+ model.train()
+ cm = ConfusionMatrix(num_classes=len(datasets['train'].classes))
+ for points, target in tqdm(dataloaders['train'], desc=f'epoch {cur_epoch}/{args.max_epoch}'):
+ # data transforms
+ points = points.data.numpy()
+ points = data_transforms.random_point_dropout(points)
+ points[:, :, 0:3] = data_transforms.random_scale_point_cloud(points[:, :, 0:3])
+ points[:, :, 0:3] = data_transforms.shift_point_cloud(points[:, :, 0:3])
+ points = torch.from_numpy(points).transpose(2, 1).contiguous()
+
+ points, target = points.cuda(), target.long().cuda()
+
+ loss, logits = model(points, target)
+ loss.backward()
+
+ torch.nn.utils.clip_grad_norm_(model.parameters(), 1, norm_type=2)
+ optimizer.step()
+ model.zero_grad()
+
+
+ logs = {"loss": loss.detach().item()}
+ train_losses.append(loss.detach().item())
+ cm.update(logits.argmax(dim=1), target)
+
+ scheduler.step()
+ end_time = time.time()
+ training_time = end_time - start_time
+ macc, overallacc, accs = cm.all_acc()
+ print(f"iter: {global_step}/{args.max_epoch*len(dataloaders['train'])}, \
+ train_macc: {macc}, train_oa: {overallacc}")
+
+ if (cur_epoch % args.val_per_epoch == 0 and cur_epoch != 0) or cur_epoch == (args.max_epoch - 1):
+ model.eval()
+ cm = ConfusionMatrix(num_classes=datasets['test'].num_category)
+ pbar = tqdm(enumerate(dataloaders['test']), total=dataloaders['test'].__len__())
+ # with torch.no_grad():
+ for idx, (points, target) in pbar:
+ points, target = points.cuda(), target.long().cuda()
+ points = points.transpose(2, 1).contiguous()
+ loss, logits = model(points, target)
+ cm.update(logits.argmax(dim=1), target)
+
+ tp, count = cm.tp, cm.count
+ macc, overallacc, accs = cm.cal_acc(tp, count)
+ print(f"iter: {global_step}/{args.max_epoch*len(dataloaders['train'])}, \
+ val_macc: {macc}, val_oa: {overallacc}")
+
+ if overallacc > best_oa:
+ best_oa = overallacc
+ best_acc = macc
+ best_epoch = cur_epoch
+ torch.save(model.state_dict(), os.path.join(args.out_dir, 'best.pth'))
+ cur_epoch += 1
+
+ print(f"finish epoch {cur_epoch} training")
+
+ final_infos = {
+ "modelnet" + str(args.num_category):{
+ "means":{
+ "best_oa": best_oa,
+ "best_acc": best_acc,
+ "epoch": best_epoch
+ }
+ }
+ }
+ with open(os.path.join(args.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+if __name__ == "__main__":
+
+ parser = argparse.ArgumentParser()
+ parser.add_argument("--batch_size", type=int, default=64)
+ parser.add_argument("--out_dir", type=str, default="run_0")
+ parser.add_argument("--in_channels", type=int, default=6)
+ parser.add_argument("--num_points", type=int, default=1024)
+ parser.add_argument("--num_category", type=int, choices=[10, 40], default=40)
+ parser.add_argument("--data_root", type=str, default='./datasets/modelnet40')
+ parser.add_argument("--learning_rate", type=float, default=1e-3)
+ parser.add_argument("--max_epoch", type=int, default=200)
+ parser.add_argument("--val_per_epoch", type=int, default=5)
+ parser.add_argument("--k", type=int, default=5, help="Number of neighbors for graph construction")
+ parser.add_argument("--seed", type=int, default=666)
+ args = parser.parse_args()
+
+ try:
+ main(args)
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
\ No newline at end of file
diff --git a/examples/AutoCls3D_ModelNet40/Baseline/final_info.json b/examples/AutoCls3D_ModelNet40/Baseline/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..c4e906c5cd62edc796a3d80cb8d952510416c5b4
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/Baseline/final_info.json
@@ -0,0 +1,9 @@
+{
+ "modelnet40":{
+ "means":{
+ "best_oa": 91.0,
+ "best_acc": 87.6,
+ "epoch": 120
+ }
+ }
+}
\ No newline at end of file
diff --git a/examples/AutoCls3D_ModelNet40/Baseline/launcher.sh b/examples/AutoCls3D_ModelNet40/Baseline/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..d297e445bf912210579ca2228c4f037032882f15
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/Baseline/launcher.sh
@@ -0,0 +1,5 @@
+python experiment.py \
+ --out_dir run_0 \
+ --data_root ./datasets/modelnet40 \
+ --max_epoch 200 \
+ --val_per_epoch 5
diff --git a/examples/AutoCls3D_ModelNet40/Baseline/metrics.py b/examples/AutoCls3D_ModelNet40/Baseline/metrics.py
new file mode 100644
index 0000000000000000000000000000000000000000..f1c20b584e4e62bf1a824fcc58bb19432f658b9f
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/Baseline/metrics.py
@@ -0,0 +1,311 @@
+from math import log10
+import numpy as np
+import torch
+from sklearn.metrics import confusion_matrix
+import logging
+
+
+def PSNR(mse, peak=1.):
+ return 10 * log10((peak ** 2) / mse)
+
+
+class SegMetric:
+ def __init__(self, values=0.):
+ assert isinstance(values, dict)
+ self.miou = values.miou
+ self.oa = values.get('oa', None)
+ self.miou = values.miou
+ self.miou = values.miou
+
+
+ def better_than(self, other):
+ if self.acc > other.acc:
+ return True
+ else:
+ return False
+
+ def state_dict(self):
+ _dict = dict()
+ _dict['acc'] = self.acc
+ return _dict
+
+
+class AverageMeter(object):
+ """Computes and stores the average and current value"""
+ def __init__(self):
+ self.reset()
+
+ def reset(self):
+ self.val = 0
+ self.avg = 0
+ self.sum = 0
+ self.count = 0
+
+ def update(self, val, n=1):
+ self.val = val
+ self.sum += val * n
+ self.count += n
+ self.avg = self.sum / self.count
+
+
+class ConfusionMatrix:
+ """Accumulate a confusion matrix for a classification task.
+ ignore_index only supports index <0, or > num_classes
+ """
+
+ def __init__(self, num_classes, ignore_index=None):
+ self.value = 0
+ self.num_classes = num_classes
+ self.virtual_num_classes = num_classes + 1 if ignore_index is not None else num_classes
+ self.ignore_index = ignore_index
+
+ @torch.no_grad()
+ def update(self, pred, true):
+ """Update the confusion matrix with the given predictions."""
+ true = true.flatten()
+ pred = pred.flatten()
+ if self.ignore_index is not None:
+ if (true == self.ignore_index).sum() > 0:
+ pred[true == self.ignore_index] = self.virtual_num_classes -1
+ true[true == self.ignore_index] = self.virtual_num_classes -1
+ unique_mapping = true.flatten() * self.virtual_num_classes + pred.flatten()
+ bins = torch.bincount(unique_mapping, minlength=self.virtual_num_classes**2)
+ self.value += bins.view(self.virtual_num_classes, self.virtual_num_classes)[:self.num_classes, :self.num_classes]
+
+ def reset(self):
+ """Reset all accumulated values."""
+ self.value = 0
+
+ @property
+ def tp(self):
+ """Get the true positive samples per-class."""
+ return self.value.diag()
+
+ @property
+ def actual(self):
+ """Get the false negative samples per-class."""
+ return self.value.sum(dim=1)
+
+ @property
+ def predicted(self):
+ """Get the false negative samples per-class."""
+ return self.value.sum(dim=0)
+
+ @property
+ def fn(self):
+ """Get the false negative samples per-class."""
+ return self.actual - self.tp
+
+ @property
+ def fp(self):
+ """Get the false positive samples per-class."""
+ return self.predicted - self.tp
+
+ @property
+ def tn(self):
+ """Get the true negative samples per-class."""
+ actual = self.actual
+ predicted = self.predicted
+ return actual.sum() + self.tp - (actual + predicted)
+
+ @property
+ def count(self): # a.k.a. actual positive class
+ """Get the number of samples per-class."""
+ # return self.tp + self.fn
+ return self.value.sum(dim=1)
+
+ @property
+ def frequency(self):
+ """Get the per-class frequency."""
+ # we avoid dividing by zero using: max(denomenator, 1)
+ # return self.count / self.total.clamp(min=1)
+ count = self.value.sum(dim=1)
+ return count / count.sum().clamp(min=1)
+
+ @property
+ def total(self):
+ """Get the total number of samples."""
+ return self.value.sum()
+
+ @property
+ def overall_accuray(self):
+ return self.tp.sum() / self.total
+
+ @property
+ def union(self):
+ return self.value.sum(dim=0) + self.value.sum(dim=1) - self.value.diag()
+
+ def all_acc(self):
+ return self.cal_acc(self.tp, self.count)
+
+ @staticmethod
+ def cal_acc(tp, count):
+ acc_per_cls = tp / count.clamp(min=1) * 100
+ over_all_acc = tp.sum() / count.sum() * 100
+ macc = torch.mean(acc_per_cls) # class accuracy
+ return macc.item(), over_all_acc.item(), acc_per_cls.cpu().numpy()
+
+ @staticmethod
+ def print_acc(accs):
+ out = '\n Class ' + ' Acc '
+ for i, values in enumerate(accs):
+ out += '\n' + str(i).rjust(8) + f'{values.item():.2f}'.rjust(8)
+ out += '\n' + '-' * 20
+ out += '\n' + ' Mean ' + f'{torch.mean(accs).item():.2f}'.rjust(8)
+ logging.info(out)
+
+ def all_metrics(self):
+ tp, fp, fn = self.tp, self.fp, self.fn,
+
+ iou_per_cls = tp / (tp + fp + fn).clamp(min=1) * 100
+ acc_per_cls = tp / self.count.clamp(min=1) * 100
+ over_all_acc = tp.sum() / self.total * 100
+
+ miou = torch.mean(iou_per_cls)
+ macc = torch.mean(acc_per_cls) # class accuracy
+ return miou.item(), macc.item(), over_all_acc.item(), iou_per_cls.cpu().numpy(), acc_per_cls.cpu().numpy()
+
+
+def get_mious(tp, union, count):
+ iou_per_cls = (tp + 1e-10) / (union + 1e-10) * 100
+ acc_per_cls = (tp + 1e-10) / (count + 1e-10) * 100
+ over_all_acc = tp.sum() / count.sum() * 100
+
+ miou = torch.mean(iou_per_cls)
+ macc = torch.mean(acc_per_cls) # class accuracy
+ return miou.item(), macc.item(), over_all_acc.item(), iou_per_cls.cpu().numpy(), acc_per_cls.cpu().numpy()
+
+
+def partnet_metrics(num_classes, num_parts, objects, preds, targets):
+ """
+
+ Args:
+ num_classes:
+ num_parts:
+ objects: [int]
+ preds:[(num_parts,num_points)]
+ targets: [(num_points)]
+
+ Returns:
+
+ """
+ shape_iou_tot = [0.0] * num_classes
+ shape_iou_cnt = [0] * num_classes
+ part_intersect = [np.zeros((num_parts[o_l]), dtype=np.float32) for o_l in range(num_classes)]
+ part_union = [np.zeros((num_parts[o_l]), dtype=np.float32) + 1e-6 for o_l in range(num_classes)]
+
+ for obj, cur_pred, cur_gt in zip(objects, preds, targets):
+ cur_num_parts = num_parts[obj]
+ cur_pred = np.argmax(cur_pred[1:, :], axis=0) + 1
+ cur_pred[cur_gt == 0] = 0
+ cur_shape_iou_tot = 0.0
+ cur_shape_iou_cnt = 0
+ for j in range(1, cur_num_parts):
+ cur_gt_mask = (cur_gt == j)
+ cur_pred_mask = (cur_pred == j)
+
+ has_gt = (np.sum(cur_gt_mask) > 0)
+ has_pred = (np.sum(cur_pred_mask) > 0)
+
+ if has_gt or has_pred:
+ intersect = np.sum(cur_gt_mask & cur_pred_mask)
+ union = np.sum(cur_gt_mask | cur_pred_mask)
+ iou = intersect / union
+
+ cur_shape_iou_tot += iou
+ cur_shape_iou_cnt += 1
+
+ part_intersect[obj][j] += intersect
+ part_union[obj][j] += union
+ if cur_shape_iou_cnt > 0:
+ cur_shape_miou = cur_shape_iou_tot / cur_shape_iou_cnt
+ shape_iou_tot[obj] += cur_shape_miou
+ shape_iou_cnt[obj] += 1
+
+ msIoU = [shape_iou_tot[o_l] / shape_iou_cnt[o_l] for o_l in range(num_classes)]
+ part_iou = [np.divide(part_intersect[o_l][1:], part_union[o_l][1:]) for o_l in range(num_classes)]
+ mpIoU = [np.mean(part_iou[o_l]) for o_l in range(num_classes)]
+
+ # Print instance mean
+ mmsIoU = np.mean(np.array(msIoU))
+ mmpIoU = np.mean(mpIoU)
+
+ return msIoU, mpIoU, mmsIoU, mmpIoU
+
+
+def IoU_from_confusions(confusions):
+ """
+ Computes IoU from confusion matrices.
+ :param confusions: ([..., n_c, n_c] np.int32). Can be any dimension, the confusion matrices should be described by
+ the last axes. n_c = number of classes
+ :param ignore_unclassified: (bool). True if the the first class should be ignored in the results
+ :return: ([..., n_c] np.float32) IoU score
+ """
+
+ # Compute TP, FP, FN. This assume that the second to last axis counts the truths (like the first axis of a
+ # confusion matrix), and that the last axis counts the predictions (like the second axis of a confusion matrix)
+ TP = np.diagonal(confusions, axis1=-2, axis2=-1)
+ TP_plus_FN = np.sum(confusions, axis=-1)
+ TP_plus_FP = np.sum(confusions, axis=-2)
+
+ # Compute IoU
+ IoU = TP / (TP_plus_FP + TP_plus_FN - TP + 1e-6)
+
+ # Compute miou with only the actual classes
+ mask = TP_plus_FN < 1e-3
+ counts = np.sum(1 - mask, axis=-1, keepdims=True)
+ miou = np.sum(IoU, axis=-1, keepdims=True) / (counts + 1e-6)
+
+ # If class is absent, place miou in place of 0 IoU to get the actual mean later
+ IoU += mask * miou
+
+ return IoU
+
+
+def shapenetpart_metrics(num_classes, num_parts, objects, preds, targets, masks):
+ """
+ Args:
+ num_classes:
+ num_parts:
+ objects: [int]
+ preds:[(num_parts,num_points)]
+ targets: [(num_points)]
+ masks: [(num_points)]
+ """
+ total_correct = 0.0
+ total_seen = 0.0
+ Confs = []
+ for obj, cur_pred, cur_gt, cur_mask in zip(objects, preds, targets, masks):
+ obj = int(obj)
+ cur_num_parts = num_parts[obj]
+ cur_pred = np.argmax(cur_pred, axis=0)
+ cur_pred = cur_pred[cur_mask]
+ cur_gt = cur_gt[cur_mask]
+ correct = np.sum(cur_pred == cur_gt)
+ total_correct += correct
+ total_seen += cur_pred.shape[0]
+ parts = [j for j in range(cur_num_parts)]
+ Confs += [confusion_matrix(cur_gt, cur_pred, labels=parts)]
+
+ Confs = np.array(Confs)
+ obj_mious = []
+ objects = np.asarray(objects)
+ for l in range(num_classes):
+ obj_inds = np.where(objects == l)[0]
+ obj_confs = np.stack(Confs[obj_inds])
+ obj_IoUs = IoU_from_confusions(obj_confs)
+ obj_mious += [np.mean(obj_IoUs, axis=-1)]
+
+ objs_average = [np.mean(mious) for mious in obj_mious]
+ instance_average = np.mean(np.hstack(obj_mious))
+ class_average = np.mean(objs_average)
+ acc = total_correct / total_seen
+
+ print('Objs | Inst | Air Bag Cap Car Cha Ear Gui Kni Lam Lap Mot Mug Pis Roc Ska Tab')
+ print('-----|------|--------------------------------------------------------------------------------')
+
+ s = '{:4.1f} | {:4.1f} | '.format(100 * class_average, 100 * instance_average)
+ for Amiou in objs_average:
+ s += '{:4.1f} '.format(100 * Amiou)
+ print(s + '\n')
+ return acc, objs_average, class_average, instance_average
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/data_transforms.py b/examples/AutoCls3D_ModelNet40/HIRE-Net/data_transforms.py
new file mode 100644
index 0000000000000000000000000000000000000000..e08719347143526abe7560ca50f89b30888c754e
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/data_transforms.py
@@ -0,0 +1,37 @@
+import numpy as np
+
+
+def random_point_dropout(batch_pc, max_dropout_ratio=0.875):
+ ''' batch_pc: BxNx3 '''
+ for b in range(batch_pc.shape[0]):
+ dropout_ratio = np.random.random()*max_dropout_ratio # 0~0.875
+ drop_idx = np.where(np.random.random((batch_pc.shape[1]))<=dropout_ratio)[0]
+ if len(drop_idx)>0:
+ batch_pc[b,drop_idx,:] = batch_pc[b,0,:] # set to the first point
+ return batch_pc
+
+def random_scale_point_cloud(batch_data, scale_low=0.8, scale_high=1.25):
+ """ Randomly scale the point cloud. Scale is per point cloud.
+ Input:
+ BxNx3 array, original batch of point clouds
+ Return:
+ BxNx3 array, scaled batch of point clouds
+ """
+ B, N, C = batch_data.shape
+ scales = np.random.uniform(scale_low, scale_high, B)
+ for batch_index in range(B):
+ batch_data[batch_index,:,:] *= scales[batch_index]
+ return batch_data
+
+def shift_point_cloud(batch_data, shift_range=0.1):
+ """ Randomly shift point cloud. Shift is per point cloud.
+ Input:
+ BxNx3 array, original batch of point clouds
+ Return:
+ BxNx3 array, shifted batch of point clouds
+ """
+ B, N, C = batch_data.shape
+ shifts = np.random.uniform(-shift_range, shift_range, (B,3))
+ for batch_index in range(B):
+ batch_data[batch_index,:,:] += shifts[batch_index,:]
+ return batch_data
\ No newline at end of file
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/experiment.py b/examples/AutoCls3D_ModelNet40/HIRE-Net/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..f37fa1c9f3f261b10ed26e407b9a55ec2eb4e29c
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/experiment.py
@@ -0,0 +1,565 @@
+import os
+from tqdm import tqdm
+import pickle
+import argparse
+import pathlib
+import json
+import time
+import torch
+import torch.nn as nn
+import torch.nn.parallel
+import torch.utils.data
+import numpy as np
+import torch.nn.functional as F
+from torch.utils.data import Dataset, DataLoader
+from metrics import ConfusionMatrix
+import data_transforms
+import argparse
+import random
+import traceback
+
+"""
+Model
+"""
+class STN3d(nn.Module):
+ def __init__(self, in_channels):
+ super(STN3d, self).__init__()
+ self.conv_layers = nn.Sequential(
+ nn.Conv1d(in_channels, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024),
+ nn.ReLU(inplace=True)
+ )
+ self.linear_layers = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, 9)
+ )
+ self.iden = torch.from_numpy(np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]).astype(np.float32)).reshape(1, 9)
+
+ def forward(self, x):
+ batchsize = x.size()[0]
+ x = self.conv_layers(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+
+ x = self.linear_layers(x)
+ iden = self.iden.repeat(batchsize, 1).to(x.device)
+ x = x + iden
+ x = x.view(-1, 3, 3)
+ return x
+
+
+class STNkd(nn.Module):
+ def __init__(self, k=64):
+ super(STNkd, self).__init__()
+ self.conv_layers = nn.Sequential(
+ nn.Conv1d(k, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024),
+ nn.ReLU(inplace=True)
+ )
+ self.linear_layers = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, k * k)
+ )
+ self.k = k
+ self.iden = torch.from_numpy(np.eye(self.k).flatten().astype(np.float32)).reshape(1, self.k * self.k)
+
+ def forward(self, x):
+ batchsize = x.size()[0]
+ x = self.conv_layers(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+ x = self.linear_layers(x)
+ iden = self.iden.repeat(batchsize, 1).to(x.device)
+ x = x + iden
+ x = x.view(-1, self.k, self.k)
+ return x
+
+
+class EnhancedSTN(nn.Module):
+ """
+ Enhanced Spatial Transformer Network with improved rotation equivariance.
+ """
+ def __init__(self, in_channels):
+ super(EnhancedSTN, self).__init__()
+ self.conv_layers = nn.Sequential(
+ nn.Conv1d(in_channels, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024),
+ nn.ReLU(inplace=True)
+ )
+ self.linear_layers = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, 9)
+ )
+ self.iden = torch.from_numpy(np.array([1, 0, 0, 0, 1, 0, 0, 0, 1]).astype(np.float32)).reshape(1, 9)
+
+ # Orthogonality regularization weight
+ self.ortho_weight = 0.01
+
+ def forward(self, x):
+ batchsize = x.size()[0]
+ x = self.conv_layers(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+
+ x = self.linear_layers(x)
+ iden = self.iden.repeat(batchsize, 1).to(x.device)
+ x = x + iden
+ x = x.view(-1, 3, 3)
+
+ # Apply soft orthogonality constraint to ensure rotation matrix properties
+ # This helps maintain rotation equivariance
+ ortho_loss = torch.mean(torch.norm(
+ torch.bmm(x, x.transpose(2, 1)) - torch.eye(3, device=x.device).unsqueeze(0), dim=(1, 2)
+ ))
+
+ return x, self.ortho_weight * ortho_loss
+
+class PointNetEncoder(nn.Module):
+ def __init__(self, global_feat=True, feature_transform=False, in_channels=3, num_alignments=2):
+ super(PointNetEncoder, self).__init__()
+
+ self.stn = EnhancedSTN(in_channels)
+
+
+ self.conv_layer1 = nn.Sequential(
+ nn.Conv1d(in_channels, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True),
+ nn.Conv1d(64, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True)
+ )
+ self.conv_layer2 = nn.Sequential(
+ nn.Conv1d(64, 64, 1),
+ nn.BatchNorm1d(64),
+ nn.ReLU(inplace=True)
+ )
+ self.conv_layer3 = nn.Sequential(
+ nn.Conv1d(64, 128, 1),
+ nn.BatchNorm1d(128),
+ nn.ReLU(inplace=True)
+ )
+ self.conv_layer4 = nn.Sequential(
+ nn.Conv1d(128, 1024, 1),
+ nn.BatchNorm1d(1024)
+ )
+ self.global_feat = global_feat
+ self.feature_transform = feature_transform
+ if self.feature_transform:
+ self.fstn = STNkd(k=64)
+
+
+ self.ortho_loss = 0
+
+ def forward(self, x):
+ B, D, N = x.size()
+
+ trans, ortho_loss = self.stn(x)
+ self.ortho_loss = ortho_loss
+
+ x_aligned = x.transpose(2, 1)
+ if D > 3:
+ feature = x_aligned[:, :, 3:]
+ coords = x_aligned[:, :, :3]
+ coords = torch.bmm(coords, trans)
+ x_aligned = torch.cat([coords, feature], dim=2)
+ else:
+ x_aligned = torch.bmm(x_aligned, trans)
+ x_aligned = x_aligned.transpose(2, 1)
+
+
+ x = self.conv_layer1(x_aligned)
+
+ if self.feature_transform:
+ trans_feat = self.fstn(x)
+ x = x.transpose(2, 1)
+ x = torch.bmm(x, trans_feat)
+ x = x.transpose(2, 1)
+ else:
+ trans_feat = None
+
+ pointfeat = x
+ x = self.conv_layer2(x)
+ x = self.conv_layer3(x)
+ x = self.conv_layer4(x)
+ x = torch.max(x, 2, keepdim=True)[0]
+ x = x.view(-1, 1024)
+
+ graph = construct_graph(x, args.k)
+ context_features = compute_context_aware_features(x, graph)
+ x = x + context_features
+
+ if self.global_feat:
+ return x, trans, trans_feat
+ else:
+ x = x.view(-1, 1024, 1).repeat(1, 1, N)
+ return torch.cat([x, pointfeat], 1), trans, trans_feat
+
+
+
+def construct_graph(points, k):
+ """
+ Construct a dynamic graph where nodes represent points and edges capture semantic similarities.
+ """
+ # Compute pairwise distances
+ dist = torch.cdist(points, points)
+ # Get the top k neighbors
+ _, indices = torch.topk(dist, k, largest=False, dim=1)
+ return indices
+
+def compute_attention_weights(points, graph, epsilon=0.01):
+ """
+ Compute attention weights with energy-based normalization for numerical stability.
+ Improved implementation with better numerical stability and efficiency.
+
+ Args:
+ points: Input feature points [B, N, C]
+ graph: Neighborhood indices [B, N, K]
+ epsilon: Regularization parameter for bounded energy constraints
+
+ Returns:
+ Attention weights that satisfy bounded energy constraints
+ """
+ num_points = points.shape[0]
+ k = graph.shape[1]
+ attention_weights = torch.zeros(num_points, k, device=points.device)
+
+ for i in range(num_points):
+ neighbors = graph[i]
+
+ center_feat = points[i].unsqueeze(0) # [1, C]
+ neighbor_feats = points[neighbors] # [k, C]
+
+ center_norm = torch.norm(center_feat, dim=1, keepdim=True)
+ neighbor_norms = torch.norm(neighbor_feats, dim=1, keepdim=True)
+
+ center_norm = torch.clamp(center_norm, min=1e-8)
+ neighbor_norms = torch.clamp(neighbor_norms, min=1e-8)
+
+ center_feat_norm = center_feat / center_norm
+ neighbor_feats_norm = neighbor_feats / neighbor_norms
+
+ similarity = torch.sum(center_feat_norm * neighbor_feats_norm, dim=1)
+
+ weights = torch.exp(similarity)
+
+ norm_const = torch.sum(weights) + 1e-8
+ weights = weights / norm_const
+
+ sq_sum = torch.sum(weights * weights)
+ if sq_sum > epsilon:
+ scale_factor = torch.sqrt(epsilon / sq_sum)
+ weights = weights * scale_factor
+
+ attention_weights[i, :len(neighbors)] = weights
+
+ return attention_weights
+
+def compute_context_aware_features(points, graph):
+ """
+ Compute context-aware feature adjustments using the constructed graph.
+ Enhanced with edge-aware attention pooling (EEGA) and improved stability.
+ """
+ # Calculate weighted edge features
+ context_features = torch.zeros_like(points)
+
+ # Compute attention weights with energy constraints
+ attention_weights = compute_attention_weights(points, graph, epsilon=args.epsilon)
+
+ # Calculate weighted edge features
+ for i in range(points.size(0)):
+ neighbors = graph[i]
+ weights = attention_weights[i, :len(neighbors)].unsqueeze(1)
+
+ # Calculate weighted edge features (φ_local(p_j) - φ_local(p_i))
+ # Using hybrid method: consider both differences and original features
+ edge_features = points[neighbors] - points[i].unsqueeze(0)
+ neighbor_features = points[neighbors]
+
+ # Weight edge features and neighbor features
+ weighted_edges = edge_features * weights * 0.5
+ weighted_neighbors = neighbor_features * weights * 0.5
+
+ # Aggregate features: combine edge differences and neighbor information
+ context_features[i] = torch.sum(weighted_edges, dim=0) + torch.sum(weighted_neighbors, dim=0)
+
+ return context_features
+
+def feature_transform_reguliarzer(trans):
+ d = trans.size()[1]
+ I = torch.eye(d)[None, :, :]
+ if trans.is_cuda:
+ I = I.cuda()
+ loss = torch.mean(torch.norm(torch.bmm(trans, trans.transpose(2, 1)) - I, dim=(1, 2)))
+ return loss
+
+
+class Model(nn.Module):
+ def __init__(self, in_channels=3, num_classes=40, scale=0.001, num_alignments=2):
+ super().__init__()
+ self.mat_diff_loss_scale = scale
+ self.in_channels = in_channels
+ self.backbone = PointNetEncoder(
+ global_feat=True,
+ feature_transform=True,
+ in_channels=in_channels,
+ num_alignments=num_alignments
+ )
+
+ self.cls_head = nn.Sequential(
+ nn.Linear(1024, 512),
+ nn.BatchNorm1d(512),
+ nn.ReLU(inplace=True),
+ nn.Linear(512, 256),
+ nn.Dropout(p=0.4),
+ nn.BatchNorm1d(256),
+ nn.ReLU(inplace=True),
+ nn.Linear(256, num_classes)
+ )
+
+ def forward(self, x, gts):
+
+ global_features, trans, trans_feat = self.backbone(x)
+
+ x = self.cls_head(global_features)
+ x = F.log_softmax(x, dim=1)
+
+ loss = F.nll_loss(x, gts)
+ mat_diff_loss = feature_transform_reguliarzer(trans_feat)
+ ortho_loss = self.backbone.ortho_loss
+
+ total_loss = loss + mat_diff_loss * self.mat_diff_loss_scale + ortho_loss
+
+ return total_loss, x
+
+
+"""
+dataset and normalization
+"""
+def pc_normalize(pc):
+ centroid = np.mean(pc, axis=0)
+ pc = pc - centroid
+ m = np.max(np.sqrt(np.sum(pc**2, axis=1)))
+ pc = pc / m
+ return pc
+
+
+class ModelNetDataset(Dataset):
+ def __init__(self, data_root, num_category, num_points, split='train'):
+ self.root = data_root
+ self.npoints = num_points
+ self.uniform = True
+ self.use_normals = True
+ self.num_category = num_category
+
+ if self.num_category == 10:
+ self.catfile = os.path.join(self.root, 'modelnet10_shape_names.txt')
+ else:
+ self.catfile = os.path.join(self.root, 'modelnet40_shape_names.txt')
+
+ self.cat = [line.rstrip() for line in open(self.catfile)]
+ self.classes = dict(zip(self.cat, range(len(self.cat))))
+
+ shape_ids = {}
+ if self.num_category == 10:
+ shape_ids['train'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet10_train.txt'))]
+ shape_ids['test'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet10_test.txt'))]
+ else:
+ shape_ids['train'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet40_train.txt'))]
+ shape_ids['test'] = [line.rstrip() for line in open(os.path.join(self.root, 'modelnet40_test.txt'))]
+
+ assert (split == 'train' or split == 'test')
+ shape_names = ['_'.join(x.split('_')[0:-1]) for x in shape_ids[split]]
+ self.datapath = [(shape_names[i], os.path.join(self.root, shape_names[i], shape_ids[split][i]) + '.txt') for i
+ in range(len(shape_ids[split]))]
+ print('The size of %s data is %d' % (split, len(self.datapath)))
+
+ if self.uniform:
+ self.data_path = os.path.join(data_root, 'modelnet%d_%s_%dpts_fps.dat' % (self.num_category, split, self.npoints))
+ else:
+ self.data_path = os.path.join(data_root, 'modelnet%d_%s_%dpts.dat' % (self.num_category, split, self.npoints))
+
+ print('Load processed data from %s...' % self.data_path)
+ with open(self.data_path, 'rb') as f:
+ self.list_of_points, self.list_of_labels = pickle.load(f)
+
+ def __len__(self):
+ return len(self.datapath)
+
+ def __getitem__(self, index):
+ point_set, label = self.list_of_points[index], self.list_of_labels[index]
+ point_set[:, 0:3] = pc_normalize(point_set[:, 0:3])
+ if not self.use_normals:
+ point_set = point_set[:, 0:3]
+ return point_set, label[0]
+
+
+def seed_everything(seed=11):
+ random.seed(seed)
+ np.random.seed(seed)
+ torch.manual_seed(seed)
+ torch.cuda.manual_seed(seed)
+ torch.cuda.manual_seed_all(seed)
+ torch.backends.cudnn.deterministic = True
+ torch.backends.cudnn.benchmark = False
+
+
+def main(args):
+
+ seed_everything(args.seed)
+
+ final_infos = {}
+ all_results = {}
+
+ pathlib.Path(args.out_dir).mkdir(parents=True, exist_ok=True)
+
+ datasets, dataloaders = {}, {}
+ for split in ['train', 'test']:
+ datasets[split] = ModelNetDataset(args.data_root, args.num_category, args.num_points, split)
+ dataloaders[split] = DataLoader(datasets[split], batch_size=args.batch_size, shuffle=(split == 'train'),
+ drop_last=(split == 'train'), num_workers=8)
+
+ model = Model(in_channels=args.in_channels, num_alignments=args.num_alignments).cuda()
+ optimizer = torch.optim.Adam(
+ model.parameters(), lr=args.learning_rate,
+ betas=(0.9, 0.999), eps=1e-8,
+ weight_decay=1e-4
+ )
+ scheduler = torch.optim.lr_scheduler.StepLR(
+ optimizer, step_size=20, gamma=0.7
+ )
+ train_losses = []
+ print("Training model...")
+ model.train()
+ global_step = 0
+ cur_epoch = 0
+ best_oa = 0
+ best_acc = 0
+
+ start_time = time.time()
+ for epoch in tqdm(range(args.max_epoch), desc='training'):
+ model.train()
+ cm = ConfusionMatrix(num_classes=len(datasets['train'].classes))
+ for points, target in tqdm(dataloaders['train'], desc=f'epoch {cur_epoch}/{args.max_epoch}'):
+ # data transforms
+ points = points.data.numpy()
+ points = data_transforms.random_point_dropout(points)
+ points[:, :, 0:3] = data_transforms.random_scale_point_cloud(points[:, :, 0:3])
+ points[:, :, 0:3] = data_transforms.shift_point_cloud(points[:, :, 0:3])
+ points = torch.from_numpy(points).transpose(2, 1).contiguous()
+
+ points, target = points.cuda(), target.long().cuda()
+
+ loss, logits = model(points, target)
+ loss.backward()
+
+ torch.nn.utils.clip_grad_norm_(model.parameters(), 1, norm_type=2)
+ optimizer.step()
+ model.zero_grad()
+
+
+ logs = {"loss": loss.detach().item()}
+ train_losses.append(loss.detach().item())
+ cm.update(logits.argmax(dim=1), target)
+
+ scheduler.step()
+ end_time = time.time()
+ training_time = end_time - start_time
+ macc, overallacc, accs = cm.all_acc()
+ print(f"iter: {global_step}/{args.max_epoch*len(dataloaders['train'])}, \
+ train_macc: {macc}, train_oa: {overallacc}")
+
+ if (cur_epoch % args.val_per_epoch == 0 and cur_epoch != 0) or cur_epoch == (args.max_epoch - 1):
+ model.eval()
+ cm = ConfusionMatrix(num_classes=datasets['test'].num_category)
+ pbar = tqdm(enumerate(dataloaders['test']), total=dataloaders['test'].__len__())
+ # with torch.no_grad():
+ for idx, (points, target) in pbar:
+ points, target = points.cuda(), target.long().cuda()
+ points = points.transpose(2, 1).contiguous()
+ loss, logits = model(points, target)
+ cm.update(logits.argmax(dim=1), target)
+
+ tp, count = cm.tp, cm.count
+ macc, overallacc, accs = cm.cal_acc(tp, count)
+ print(f"iter: {global_step}/{args.max_epoch*len(dataloaders['train'])}, \
+ val_macc: {macc}, val_oa: {overallacc}")
+
+ if overallacc > best_oa:
+ best_oa = overallacc
+ best_acc = macc
+ best_epoch = cur_epoch
+ torch.save(model.state_dict(), os.path.join(args.out_dir, 'best.pth'))
+ cur_epoch += 1
+
+ print(f"finish epoch {cur_epoch} training")
+
+ final_infos = {
+ "modelnet" + str(args.num_category):{
+ "means":{
+ "best_oa": best_oa,
+ "best_acc": best_acc,
+ "epoch": best_epoch
+ }
+ }
+ }
+ with open(os.path.join(args.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+if __name__ == "__main__":
+
+ parser = argparse.ArgumentParser()
+ parser.add_argument("--batch_size", type=int, default=64)
+ parser.add_argument("--out_dir", type=str, default="run_0")
+ parser.add_argument("--in_channels", type=int, default=6)
+ parser.add_argument("--num_points", type=int, default=1024)
+ parser.add_argument("--num_category", type=int, choices=[10, 40], default=40)
+ parser.add_argument("--data_root", type=str, default='./datasets/modelnet40')
+ parser.add_argument("--learning_rate", type=float, default=1e-3)
+ parser.add_argument("--max_epoch", type=int, default=200)
+ parser.add_argument("--val_per_epoch", type=int, default=5)
+ parser.add_argument("--k", type=int, default=16, help="Number of neighbors for graph construction")
+ parser.add_argument("--num_alignments", type=int, default=2, help="Number of rotational alignments for RE-MA")
+ parser.add_argument("--epsilon", type=float, default=0.05, help="Regularization parameter for attention weights")
+ parser.add_argument("--seed", type=int, default=666)
+ args = parser.parse_args()
+
+ try:
+ main(args)
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/idea.json b/examples/AutoCls3D_ModelNet40/HIRE-Net/idea.json
new file mode 100644
index 0000000000000000000000000000000000000000..e8449e0e29858fe828eaf3d6f866cf01225d048e
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/idea.json
@@ -0,0 +1,7 @@
+{
+ "name": "HIRE-Net",
+ "title": "Hierarchical Rotation-Equivariant Network with Efficient Edge-Aware Integration for 3D Point Cloud Classification",
+ "description": "HIRE-Net is a novel framework designed to enhance 3D point cloud classification through improved mathematical consistency and computational efficiency in rotation-equivariant and noise-resilient mechanisms. It introduces a flexible hierarchical design by incorporating (1) multi-alignments rotation-equivariant convolutions for robust local geometric encoding, and (2) an efficient edge-aware global embedding with attention-weight regularization to ensure scalability and numerical stability. These refinements directly respond to empirical and theoretical critiques of computational overhead and theoretical guarantees, achieving enhanced scalability and robustness to real-world dataset sizes.",
+ "statement": "HIRE-Net represents a significant advancement in 3D point cloud classification by overcoming key limitations of prior art through (1) the integration of multi-alignments rotation-equivariant convolutions, inspired by recent SO(3) transformations literature, for scalable and robust local embeddings, and (2) a novel edge-aware embedding mechanism utilizing attention weight normalization for efficient computation and noise resilience. Theoretical contributions include providing rotation-equivariant local descriptors in alignment with group convolution theory and mathematically justifying the stability of attention-based global aggregation with regularized energy functions. These contributions address previous critiques on computational inefficiency and lack of theoretical support, producing a framework that ensures robustness under rotations, scalability, and detailed geometric feature preservation.",
+ "method": "### System Architecture\n#### Overview\nThe HIRE-Net framework builds a hierarchical system for processing 3D point clouds, ensuring efficient and robust feature learning. It features two key innovations:\n1. **Multi-Alignments Rotation-Equivariant Local Encoding (RE-MA):** Extends rotation-equivariant convolutions by integrating multiple rotational alignments, creating invariant local embeddings that maintain robustness across arbitrary transformations.\n2. **Efficient Edge-Aware Global Aggregation (EEGA):** Employs edge-aware attention pooling with energy-based normalization to aggregate global features, ensuring numerical stability and computational efficiency.\n\nThe modular pipeline improves scalability and guarantees consistent interaction between components while addressing empirically observed shortcomings such as rotation-induced artifacts, noise sensitivity, and inefficiencies in large datasets.\n\n#### Method Components\n1. **Multi-Alignments Rotation-Equivariant Local Encoding (RE-MA):**\n - For each input point cloud, apply group-equivariant convolutions over local neighborhoods using multiple SO(3) alignments:\n \\[\n \\phi_{local,j}(\\mathbf{p}_i) = \\sigma\\left( W_j * T_{g_j}(\\mathbf{p}_i) \\right), \\quad g_j \\in SO(3)\n \\]\n - Here, \\(g_j\\) represents one of \\(M\\) discrete rotational alignments, \\(T_{g_j}\\) is the transformation under \\(g_j\\), and \\(W_j\\) are learnable convolution parameters for the \\(j^{th}\\) alignment.\n - Aggregate features over \\(M\\) alignments:\n \\[\n \\phi_{local}(\\mathbf{p}_i) = \\text{Max/Mean-Pooling}_{j=1}^M \\left( \\phi_{local,j}(\\mathbf{p}_i) \\right).\n \\]\n - This strategy retains rotational equivariance while reducing artifacts induced by single-group alignment discretizations.\n\n2. **Efficient Edge-Aware Global Aggregation (EEGA):**\n - Define edge features as:\n \\[\n \\mathbf{E}_i = \\sum_{\\mathbf{p}_j \\in \\mathcal{N}(\\mathbf{p}_i)} \\alpha(\\mathbf{p}_i, \\mathbf{p}_j) \\left( \\phi_{local}(\\mathbf{p}_j) - \\phi_{local}(\\mathbf{p}_i) \\right),\n \\]\n where \\(\\alpha(\\mathbf{p}_i, \\mathbf{p}_j)\\) is the attention weight given by:\n \\[\n \\alpha(\\mathbf{p}_i, \\mathbf{p}_j) = \\frac{\\exp(-||\\mathbf{p}_i - \\mathbf{p}_j||_2^2)}{\\sum_{\\mathbf{p}_k \\in \\mathcal{N}(\\mathbf{p}_i)} \\exp(-||\\mathbf{p}_i - \\mathbf{p}_k||_2^2)}.\n \\]\n - Enforce stability via attention-weight normalization, ensuring that any aggregated contribution adheres to bounded energy constraints:\n \\[\n \\sum_{\\mathbf{p}_j \\in \\mathcal{N}(\\mathbf{p}_i)} \\alpha(\\mathbf{p}_i, \\mathbf{p}_j)^2 \\leq \\epsilon,\n \\]\n where \\(\\epsilon\\) is a predefined regularization parameter ensuring computational stability in large-scale scenarios.\n\n3. **Hierarchical Fusion for Final Classification:**\n - Compute the global embedding via edge-aware pooling:\n \\[\n \\mathbf{F}_{global} = \\text{Max-Pool}\\left( \\{ \\mathbf{E}_i \\}_{i=1}^N \\right).\n \\]\n - Integrate multi-scale features adaptively:\n \\[\n \\mathbf{F}_{final} = f_{ACDM}(\\mathbf{F}_{local}, \\mathbf{F}_{global}),\n \\]\n where \\(f_{ACDM}(\\cdot)\\) is an attention-based fusion mechanism. Weighted contributions are dynamically learned based on the relevance of local versus global embeddings.\n - Class prediction is performed using softmax activation over the fused vector \\(\\mathbf{F}_{final}\\):\n \\[\n \\hat{y} = \\text{Softmax}(W_{cls} \\mathbf{F}_{final}).\n \\]\n\n#### Theoretical Properties\n1. **Rotation-Equivariance:** Multi-alignment convolutions ensure that local descriptors are consistent across full rotations in SO(3).\n2. **Numerical Stability:** Regularization of attention weights in EEGA prevents numerical instabilities that arise in softmax computations over large neighborhoods, guaranteeing scalability.\n3. **Computational Complexity:** The hierarchical pipeline scales as \\(O(NkM)\\), with \\(k\\) being the neighborhood size and \\(M\\) the number of alignments, ensuring competitive efficiency even for large-scale point clouds.\n\n#### Summary Algorithm\n**Algorithm 1: HIRE-Net for 3D Point Cloud Classification**\n1. **Input:** Point cloud \\(P = \\{ \\mathbf{p}_i \\}_{i=1}^N\\).\n2. Compute multi-alignment RE-MA features for each point.\n3. Identify local neighborhoods \\(\\mathcal{N}(\\mathbf{p}_i)\\) via k-nearest neighbors.\n4. Compute edge-aware features with EEGA using attention-weight normalization.\n5. Aggregate global embeddings via max-pooling.\n6. Fuse local and global features adaptively.\n7. Perform final classification using a fully connected layer and softmax.\n8. **Output:** Predicted class label \\(\\hat{y}\\).\n\nThis refined framework achieves a balance of mathematical rigor, novel insights, and practical feasibility, addressing previous shortcomings while providing a modular, scalable approach for 3D point cloud classification."
+}
\ No newline at end of file
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/launcher.sh b/examples/AutoCls3D_ModelNet40/HIRE-Net/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..63298e6e23cb3b2d863473a5ace14ea010cbaff3
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/launcher.sh
@@ -0,0 +1,5 @@
+python experiment.py \
+ --out_dir run_1 \
+ --data_root ./datasets/modelnet40 \
+ --max_epoch 200 \
+ --val_per_epoch 5
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/metrics.py b/examples/AutoCls3D_ModelNet40/HIRE-Net/metrics.py
new file mode 100644
index 0000000000000000000000000000000000000000..f1c20b584e4e62bf1a824fcc58bb19432f658b9f
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/metrics.py
@@ -0,0 +1,311 @@
+from math import log10
+import numpy as np
+import torch
+from sklearn.metrics import confusion_matrix
+import logging
+
+
+def PSNR(mse, peak=1.):
+ return 10 * log10((peak ** 2) / mse)
+
+
+class SegMetric:
+ def __init__(self, values=0.):
+ assert isinstance(values, dict)
+ self.miou = values.miou
+ self.oa = values.get('oa', None)
+ self.miou = values.miou
+ self.miou = values.miou
+
+
+ def better_than(self, other):
+ if self.acc > other.acc:
+ return True
+ else:
+ return False
+
+ def state_dict(self):
+ _dict = dict()
+ _dict['acc'] = self.acc
+ return _dict
+
+
+class AverageMeter(object):
+ """Computes and stores the average and current value"""
+ def __init__(self):
+ self.reset()
+
+ def reset(self):
+ self.val = 0
+ self.avg = 0
+ self.sum = 0
+ self.count = 0
+
+ def update(self, val, n=1):
+ self.val = val
+ self.sum += val * n
+ self.count += n
+ self.avg = self.sum / self.count
+
+
+class ConfusionMatrix:
+ """Accumulate a confusion matrix for a classification task.
+ ignore_index only supports index <0, or > num_classes
+ """
+
+ def __init__(self, num_classes, ignore_index=None):
+ self.value = 0
+ self.num_classes = num_classes
+ self.virtual_num_classes = num_classes + 1 if ignore_index is not None else num_classes
+ self.ignore_index = ignore_index
+
+ @torch.no_grad()
+ def update(self, pred, true):
+ """Update the confusion matrix with the given predictions."""
+ true = true.flatten()
+ pred = pred.flatten()
+ if self.ignore_index is not None:
+ if (true == self.ignore_index).sum() > 0:
+ pred[true == self.ignore_index] = self.virtual_num_classes -1
+ true[true == self.ignore_index] = self.virtual_num_classes -1
+ unique_mapping = true.flatten() * self.virtual_num_classes + pred.flatten()
+ bins = torch.bincount(unique_mapping, minlength=self.virtual_num_classes**2)
+ self.value += bins.view(self.virtual_num_classes, self.virtual_num_classes)[:self.num_classes, :self.num_classes]
+
+ def reset(self):
+ """Reset all accumulated values."""
+ self.value = 0
+
+ @property
+ def tp(self):
+ """Get the true positive samples per-class."""
+ return self.value.diag()
+
+ @property
+ def actual(self):
+ """Get the false negative samples per-class."""
+ return self.value.sum(dim=1)
+
+ @property
+ def predicted(self):
+ """Get the false negative samples per-class."""
+ return self.value.sum(dim=0)
+
+ @property
+ def fn(self):
+ """Get the false negative samples per-class."""
+ return self.actual - self.tp
+
+ @property
+ def fp(self):
+ """Get the false positive samples per-class."""
+ return self.predicted - self.tp
+
+ @property
+ def tn(self):
+ """Get the true negative samples per-class."""
+ actual = self.actual
+ predicted = self.predicted
+ return actual.sum() + self.tp - (actual + predicted)
+
+ @property
+ def count(self): # a.k.a. actual positive class
+ """Get the number of samples per-class."""
+ # return self.tp + self.fn
+ return self.value.sum(dim=1)
+
+ @property
+ def frequency(self):
+ """Get the per-class frequency."""
+ # we avoid dividing by zero using: max(denomenator, 1)
+ # return self.count / self.total.clamp(min=1)
+ count = self.value.sum(dim=1)
+ return count / count.sum().clamp(min=1)
+
+ @property
+ def total(self):
+ """Get the total number of samples."""
+ return self.value.sum()
+
+ @property
+ def overall_accuray(self):
+ return self.tp.sum() / self.total
+
+ @property
+ def union(self):
+ return self.value.sum(dim=0) + self.value.sum(dim=1) - self.value.diag()
+
+ def all_acc(self):
+ return self.cal_acc(self.tp, self.count)
+
+ @staticmethod
+ def cal_acc(tp, count):
+ acc_per_cls = tp / count.clamp(min=1) * 100
+ over_all_acc = tp.sum() / count.sum() * 100
+ macc = torch.mean(acc_per_cls) # class accuracy
+ return macc.item(), over_all_acc.item(), acc_per_cls.cpu().numpy()
+
+ @staticmethod
+ def print_acc(accs):
+ out = '\n Class ' + ' Acc '
+ for i, values in enumerate(accs):
+ out += '\n' + str(i).rjust(8) + f'{values.item():.2f}'.rjust(8)
+ out += '\n' + '-' * 20
+ out += '\n' + ' Mean ' + f'{torch.mean(accs).item():.2f}'.rjust(8)
+ logging.info(out)
+
+ def all_metrics(self):
+ tp, fp, fn = self.tp, self.fp, self.fn,
+
+ iou_per_cls = tp / (tp + fp + fn).clamp(min=1) * 100
+ acc_per_cls = tp / self.count.clamp(min=1) * 100
+ over_all_acc = tp.sum() / self.total * 100
+
+ miou = torch.mean(iou_per_cls)
+ macc = torch.mean(acc_per_cls) # class accuracy
+ return miou.item(), macc.item(), over_all_acc.item(), iou_per_cls.cpu().numpy(), acc_per_cls.cpu().numpy()
+
+
+def get_mious(tp, union, count):
+ iou_per_cls = (tp + 1e-10) / (union + 1e-10) * 100
+ acc_per_cls = (tp + 1e-10) / (count + 1e-10) * 100
+ over_all_acc = tp.sum() / count.sum() * 100
+
+ miou = torch.mean(iou_per_cls)
+ macc = torch.mean(acc_per_cls) # class accuracy
+ return miou.item(), macc.item(), over_all_acc.item(), iou_per_cls.cpu().numpy(), acc_per_cls.cpu().numpy()
+
+
+def partnet_metrics(num_classes, num_parts, objects, preds, targets):
+ """
+
+ Args:
+ num_classes:
+ num_parts:
+ objects: [int]
+ preds:[(num_parts,num_points)]
+ targets: [(num_points)]
+
+ Returns:
+
+ """
+ shape_iou_tot = [0.0] * num_classes
+ shape_iou_cnt = [0] * num_classes
+ part_intersect = [np.zeros((num_parts[o_l]), dtype=np.float32) for o_l in range(num_classes)]
+ part_union = [np.zeros((num_parts[o_l]), dtype=np.float32) + 1e-6 for o_l in range(num_classes)]
+
+ for obj, cur_pred, cur_gt in zip(objects, preds, targets):
+ cur_num_parts = num_parts[obj]
+ cur_pred = np.argmax(cur_pred[1:, :], axis=0) + 1
+ cur_pred[cur_gt == 0] = 0
+ cur_shape_iou_tot = 0.0
+ cur_shape_iou_cnt = 0
+ for j in range(1, cur_num_parts):
+ cur_gt_mask = (cur_gt == j)
+ cur_pred_mask = (cur_pred == j)
+
+ has_gt = (np.sum(cur_gt_mask) > 0)
+ has_pred = (np.sum(cur_pred_mask) > 0)
+
+ if has_gt or has_pred:
+ intersect = np.sum(cur_gt_mask & cur_pred_mask)
+ union = np.sum(cur_gt_mask | cur_pred_mask)
+ iou = intersect / union
+
+ cur_shape_iou_tot += iou
+ cur_shape_iou_cnt += 1
+
+ part_intersect[obj][j] += intersect
+ part_union[obj][j] += union
+ if cur_shape_iou_cnt > 0:
+ cur_shape_miou = cur_shape_iou_tot / cur_shape_iou_cnt
+ shape_iou_tot[obj] += cur_shape_miou
+ shape_iou_cnt[obj] += 1
+
+ msIoU = [shape_iou_tot[o_l] / shape_iou_cnt[o_l] for o_l in range(num_classes)]
+ part_iou = [np.divide(part_intersect[o_l][1:], part_union[o_l][1:]) for o_l in range(num_classes)]
+ mpIoU = [np.mean(part_iou[o_l]) for o_l in range(num_classes)]
+
+ # Print instance mean
+ mmsIoU = np.mean(np.array(msIoU))
+ mmpIoU = np.mean(mpIoU)
+
+ return msIoU, mpIoU, mmsIoU, mmpIoU
+
+
+def IoU_from_confusions(confusions):
+ """
+ Computes IoU from confusion matrices.
+ :param confusions: ([..., n_c, n_c] np.int32). Can be any dimension, the confusion matrices should be described by
+ the last axes. n_c = number of classes
+ :param ignore_unclassified: (bool). True if the the first class should be ignored in the results
+ :return: ([..., n_c] np.float32) IoU score
+ """
+
+ # Compute TP, FP, FN. This assume that the second to last axis counts the truths (like the first axis of a
+ # confusion matrix), and that the last axis counts the predictions (like the second axis of a confusion matrix)
+ TP = np.diagonal(confusions, axis1=-2, axis2=-1)
+ TP_plus_FN = np.sum(confusions, axis=-1)
+ TP_plus_FP = np.sum(confusions, axis=-2)
+
+ # Compute IoU
+ IoU = TP / (TP_plus_FP + TP_plus_FN - TP + 1e-6)
+
+ # Compute miou with only the actual classes
+ mask = TP_plus_FN < 1e-3
+ counts = np.sum(1 - mask, axis=-1, keepdims=True)
+ miou = np.sum(IoU, axis=-1, keepdims=True) / (counts + 1e-6)
+
+ # If class is absent, place miou in place of 0 IoU to get the actual mean later
+ IoU += mask * miou
+
+ return IoU
+
+
+def shapenetpart_metrics(num_classes, num_parts, objects, preds, targets, masks):
+ """
+ Args:
+ num_classes:
+ num_parts:
+ objects: [int]
+ preds:[(num_parts,num_points)]
+ targets: [(num_points)]
+ masks: [(num_points)]
+ """
+ total_correct = 0.0
+ total_seen = 0.0
+ Confs = []
+ for obj, cur_pred, cur_gt, cur_mask in zip(objects, preds, targets, masks):
+ obj = int(obj)
+ cur_num_parts = num_parts[obj]
+ cur_pred = np.argmax(cur_pred, axis=0)
+ cur_pred = cur_pred[cur_mask]
+ cur_gt = cur_gt[cur_mask]
+ correct = np.sum(cur_pred == cur_gt)
+ total_correct += correct
+ total_seen += cur_pred.shape[0]
+ parts = [j for j in range(cur_num_parts)]
+ Confs += [confusion_matrix(cur_gt, cur_pred, labels=parts)]
+
+ Confs = np.array(Confs)
+ obj_mious = []
+ objects = np.asarray(objects)
+ for l in range(num_classes):
+ obj_inds = np.where(objects == l)[0]
+ obj_confs = np.stack(Confs[obj_inds])
+ obj_IoUs = IoU_from_confusions(obj_confs)
+ obj_mious += [np.mean(obj_IoUs, axis=-1)]
+
+ objs_average = [np.mean(mious) for mious in obj_mious]
+ instance_average = np.mean(np.hstack(obj_mious))
+ class_average = np.mean(objs_average)
+ acc = total_correct / total_seen
+
+ print('Objs | Inst | Air Bag Cap Car Cha Ear Gui Kni Lam Lap Mot Mug Pis Roc Ska Tab')
+ print('-----|------|--------------------------------------------------------------------------------')
+
+ s = '{:4.1f} | {:4.1f} | '.format(100 * class_average, 100 * instance_average)
+ for Amiou in objs_average:
+ s += '{:4.1f} '.format(100 * Amiou)
+ print(s + '\n')
+ return acc, objs_average, class_average, instance_average
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/res/best.pth b/examples/AutoCls3D_ModelNet40/HIRE-Net/res/best.pth
new file mode 100644
index 0000000000000000000000000000000000000000..c032826159fd993263b47409cc39a4c0782d4035
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/res/best.pth
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:82ce50804d09d4fb266301c13d75ef3c794cd14adc8513615b367022af8ef16e
+size 14006197
diff --git a/examples/AutoCls3D_ModelNet40/HIRE-Net/res/final_info.json b/examples/AutoCls3D_ModelNet40/HIRE-Net/res/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..43292f7c551545a9a60adc5b39aee0d4e9e1de93
--- /dev/null
+++ b/examples/AutoCls3D_ModelNet40/HIRE-Net/res/final_info.json
@@ -0,0 +1 @@
+{"modelnet40": {"means": {"best_oa": 95.50243377685547, "best_acc": 92.41918182373047, "epoch": 70}}}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Baseline/experiment.py b/examples/AutoClsSST_SST-2/Baseline/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..4cdac784980bf94e825f40c020b08354b46b3ec0
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Baseline/experiment.py
@@ -0,0 +1,490 @@
+import os
+import logging
+from dataclasses import dataclass
+from typing import Optional, Tuple, List, Dict, Any
+import time
+import json
+import pathlib
+from tqdm import tqdm
+import pandas as pd
+import numpy as np
+import argparse
+import torch
+from torch import nn
+from torch.utils.data import DataLoader, Dataset
+from transformers import (
+ get_linear_schedule_with_warmup,
+ BertForSequenceClassification,
+ AutoTokenizer,
+ AdamW
+)
+from sklearn.metrics import roc_auc_score
+
+import traceback
+
+
+logging.basicConfig(
+ format='%(asctime)s - %(levelname)s - %(message)s',
+ level=logging.INFO,
+ handlers=[
+ logging.FileHandler('training.log'),
+ logging.StreamHandler()
+ ]
+)
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class TrainingConfig:
+ max_seq_len: int = 50
+ epochs: int = 3
+ batch_size: int = 32
+ learning_rate: float = 2e-5
+ patience: int = 1
+ max_grad_norm: float = 10.0
+ warmup_ratio: float = 0.1
+ model_path: str = '/cpfs01/shared/MA4Tool/hug_ckpts/BERT_ckpt'
+ num_labels: int = 2
+ if_save_model: bool = True
+ out_dir: str = './run_0'
+
+ def validate(self) -> None:
+ if self.max_seq_len <= 0:
+ raise ValueError("max_seq_len must be positive")
+ if self.epochs <= 0:
+ raise ValueError("epochs must be positive")
+ if self.batch_size <= 0:
+ raise ValueError("batch_size must be positive")
+ if not (0.0 < self.learning_rate):
+ raise ValueError("learning_rate must be between 0 and 1")
+
+
+class DataPrecessForSentence(Dataset):
+ def __init__(self, bert_tokenizer: AutoTokenizer, df: pd.DataFrame, max_seq_len: int = 50):
+ self.bert_tokenizer = bert_tokenizer
+ self.max_seq_len = max_seq_len
+ self.input_ids, self.attention_mask, self.token_type_ids, self.labels = self._get_input(df)
+
+ def __len__(self) -> int:
+ return len(self.labels)
+
+ def __getitem__(self, idx: int) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]:
+ return (
+ self.input_ids[idx],
+ self.attention_mask[idx],
+ self.token_type_ids[idx],
+ self.labels[idx]
+ )
+
+ def _get_input(self, df: pd.DataFrame) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]:
+ sentences = df['s1'].values
+ labels = df['similarity'].values
+
+ tokens_seq = list(map(self.bert_tokenizer.tokenize, sentences))
+ result = list(map(self._truncate_and_pad, tokens_seq))
+
+ input_ids = torch.tensor([i[0] for i in result], dtype=torch.long)
+ attention_mask = torch.tensor([i[1] for i in result], dtype=torch.long)
+ token_type_ids = torch.tensor([i[2] for i in result], dtype=torch.long)
+ labels = torch.tensor(labels, dtype=torch.long)
+
+ return input_ids, attention_mask, token_type_ids, labels
+
+ def _truncate_and_pad(self, tokens_seq: List[str]) -> Tuple[List[int], List[int], List[int]]:
+ tokens_seq = ['[CLS]'] + tokens_seq[:self.max_seq_len - 1]
+ padding_length = self.max_seq_len - len(tokens_seq)
+
+ input_ids = self.bert_tokenizer.convert_tokens_to_ids(tokens_seq)
+ input_ids += [0] * padding_length
+ attention_mask = [1] * len(tokens_seq) + [0] * padding_length
+ token_type_ids = [0] * self.max_seq_len
+
+ return input_ids, attention_mask, token_type_ids
+
+
+class BertClassifier(nn.Module):
+ def __init__(self, model_path: str, num_labels: int, requires_grad: bool = True):
+ super().__init__()
+ try:
+ self.bert = BertForSequenceClassification.from_pretrained(
+ model_path,
+ num_labels=num_labels
+ )
+ self.tokenizer = AutoTokenizer.from_pretrained(model_path)
+ except Exception as e:
+ logger.error(f"Failed to load BERT model: {e}")
+ raise
+
+ self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+
+ for param in self.bert.parameters():
+ param.requires_grad = requires_grad
+
+ def forward(
+ self,
+ batch_seqs: torch.Tensor,
+ batch_seq_masks: torch.Tensor,
+ batch_seq_segments: torch.Tensor,
+ labels: torch.Tensor
+ ) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]:
+ loss, logits = self.bert(
+ input_ids=batch_seqs,
+ attention_mask=batch_seq_masks,
+ token_type_ids=batch_seq_segments,
+ labels=labels
+ )[:2]
+ probabilities = nn.functional.softmax(logits, dim=-1)
+ return loss, logits, probabilities
+
+
+class BertTrainer:
+ def __init__(self, config: TrainingConfig):
+ self.config = config
+ self.config.validate()
+ self.model = BertClassifier(config.model_path, config.num_labels)
+ self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+ self.model.to(self.device)
+
+ def _prepare_data(
+ self,
+ train_df: pd.DataFrame,
+ dev_df: pd.DataFrame,
+ test_df: pd.DataFrame
+ ) -> Tuple[DataLoader, DataLoader, DataLoader]:
+ train_data = DataPrecessForSentence(
+ self.model.tokenizer,
+ train_df,
+ max_seq_len=self.config.max_seq_len
+ )
+ train_loader = DataLoader(
+ train_data,
+ shuffle=True,
+ batch_size=self.config.batch_size
+ )
+
+ dev_data = DataPrecessForSentence(
+ self.model.tokenizer,
+ dev_df,
+ max_seq_len=self.config.max_seq_len
+ )
+ dev_loader = DataLoader(
+ dev_data,
+ shuffle=False,
+ batch_size=self.config.batch_size
+ )
+
+ test_data = DataPrecessForSentence(
+ self.model.tokenizer,
+ test_df,
+ max_seq_len=self.config.max_seq_len
+ )
+ test_loader = DataLoader(
+ test_data,
+ shuffle=False,
+ batch_size=self.config.batch_size
+ )
+
+ return train_loader, dev_loader, test_loader
+
+ def _prepare_optimizer(self, num_training_steps: int) -> Tuple[AdamW, Any]:
+ param_optimizer = list(self.model.named_parameters())
+ no_decay = ['bias', 'LayerNorm.bias', 'LayerNorm.weight']
+ optimizer_grouped_parameters = [
+ {
+ 'params': [p for n, p in param_optimizer if not any(nd in n for nd in no_decay)],
+ 'weight_decay': 0.01
+ },
+ {
+ 'params': [p for n, p in param_optimizer if any(nd in n for nd in no_decay)],
+ 'weight_decay': 0.0
+ }
+ ]
+
+ optimizer = AdamW(
+ optimizer_grouped_parameters,
+ lr=self.config.learning_rate
+ )
+
+ scheduler = get_linear_schedule_with_warmup(
+ optimizer,
+ num_warmup_steps=int(num_training_steps * self.config.warmup_ratio),
+ num_training_steps=num_training_steps
+ )
+
+ return optimizer, scheduler
+
+ def _initialize_training_stats(self) -> Dict[str, List]:
+ return {
+ 'epochs_count': [],
+ 'train_losses': [],
+ 'train_accuracies': [],
+ 'valid_losses': [],
+ 'valid_accuracies': [],
+ 'valid_aucs': []
+ }
+
+ def _update_training_stats(
+ self,
+ training_stats: Dict[str, List],
+ epoch: int,
+ train_metrics: Dict[str, float],
+ val_metrics: Dict[str, float]
+ ) -> None:
+ training_stats['epochs_count'].append(epoch)
+ training_stats['train_losses'].append(train_metrics['loss'])
+ training_stats['train_accuracies'].append(train_metrics['accuracy'])
+ training_stats['valid_losses'].append(val_metrics['loss'])
+ training_stats['valid_accuracies'].append(val_metrics['accuracy'])
+ training_stats['valid_aucs'].append(val_metrics['auc'])
+
+ logger.info(
+ f"Training - Loss: {train_metrics['loss']:.4f}, "
+ f"Accuracy: {train_metrics['accuracy'] * 100:.2f}%"
+ )
+ logger.info(
+ f"Validation - Loss: {val_metrics['loss']:.4f}, "
+ f"Accuracy: {val_metrics['accuracy'] * 100:.2f}%, "
+ f"AUC: {val_metrics['auc']:.4f}"
+ )
+
+ def _save_checkpoint(
+ self,
+ target_dir: str,
+ epoch: int,
+ optimizer: AdamW,
+ best_score: float,
+ training_stats: Dict[str, List]
+ ) -> None:
+ checkpoint = {
+ "epoch": epoch,
+ "model": self.model.state_dict(),
+ "optimizer": optimizer.state_dict(),
+ "best_score": best_score,
+ **training_stats
+ }
+ torch.save(
+ checkpoint,
+ os.path.join(target_dir, "best.pth.tar")
+ )
+ logger.info("Model saved successfully")
+
+ def _load_checkpoint(
+ self,
+ checkpoint_path: str,
+ optimizer: AdamW,
+ training_stats: Dict[str, List]
+ ) -> float:
+ checkpoint = torch.load(checkpoint_path)
+ self.model.load_state_dict(checkpoint["model"])
+ optimizer.load_state_dict(checkpoint["optimizer"])
+ for key in training_stats:
+ training_stats[key] = checkpoint[key]
+ logger.info(f"Loaded checkpoint from epoch {checkpoint['epoch']}")
+ return checkpoint["best_score"]
+
+ def _train_epoch(
+ self,
+ train_loader: DataLoader,
+ optimizer: AdamW,
+ scheduler: Any
+ ) -> Dict[str, float]:
+ self.model.train()
+ total_loss = 0
+ correct_preds = 0
+
+ for batch in tqdm(train_loader, desc="Training"):
+ batch = tuple(t.to(self.device) for t in batch)
+ input_ids, attention_mask, token_type_ids, labels = batch
+
+ optimizer.zero_grad()
+ loss, _, probabilities = self.model(input_ids, attention_mask, token_type_ids, labels)
+
+ loss.backward()
+ nn.utils.clip_grad_norm_(self.model.parameters(), self.config.max_grad_norm)
+
+ optimizer.step()
+ scheduler.step()
+
+ total_loss += loss.item()
+ correct_preds += (probabilities.argmax(dim=1) == labels).sum().item()
+
+ return {
+ 'loss': total_loss / len(train_loader),
+ 'accuracy': correct_preds / len(train_loader.dataset)
+ }
+
+ def _validate_epoch(self, dev_loader: DataLoader) -> Tuple[Dict[str, float], List[float]]:
+ self.model.eval()
+ total_loss = 0
+ correct_preds = 0
+ all_probs = []
+ all_labels = []
+
+ with torch.no_grad():
+ for batch in tqdm(dev_loader, desc="Validating"):
+ batch = tuple(t.to(self.device) for t in batch)
+ input_ids, attention_mask, token_type_ids, labels = batch
+
+ loss, _, probabilities = self.model(input_ids, attention_mask, token_type_ids, labels)
+
+ total_loss += loss.item()
+ correct_preds += (probabilities.argmax(dim=1) == labels).sum().item()
+ all_probs.extend(probabilities[:, 1].cpu().numpy())
+ all_labels.extend(labels.cpu().numpy())
+
+ metrics = {
+ 'loss': total_loss / len(dev_loader),
+ 'accuracy': correct_preds / len(dev_loader.dataset),
+ 'auc': roc_auc_score(all_labels, all_probs)
+ }
+
+ return metrics, all_probs
+
+ def _evaluate_test_set(
+ self,
+ test_loader: DataLoader,
+ target_dir: str,
+ epoch: int
+ ) -> None:
+ test_metrics, all_probs = self._validate_epoch(test_loader)
+ logger.info(f"Test accuracy: {test_metrics['accuracy'] * 100:.2f}%")
+
+ test_prediction = pd.DataFrame({'prob_1': all_probs})
+ test_prediction['prob_0'] = 1 - test_prediction['prob_1']
+ test_prediction['prediction'] = test_prediction.apply(
+ lambda x: 0 if (x['prob_0'] > x['prob_1']) else 1,
+ axis=1
+ )
+
+ output_path = os.path.join(target_dir, f"test_prediction_epoch_{epoch}.csv")
+ test_prediction.to_csv(output_path, index=False)
+ logger.info(f"Test predictions saved to {output_path}")
+
+ def train_and_evaluate(
+ self,
+ train_df: pd.DataFrame,
+ dev_df: pd.DataFrame,
+ test_df: pd.DataFrame,
+ target_dir: str,
+ checkpoint: Optional[str] = None
+ ) -> None:
+ try:
+ os.makedirs(target_dir, exist_ok=True)
+
+ train_loader, dev_loader, test_loader = self._prepare_data(
+ train_df, dev_df, test_df
+ )
+
+ optimizer, scheduler = self._prepare_optimizer(
+ len(train_loader) * self.config.epochs
+ )
+
+ training_stats = self._initialize_training_stats()
+ best_score = 0.0
+ patience_counter = 0
+
+ if checkpoint:
+ best_score = self._load_checkpoint(checkpoint, optimizer, training_stats)
+
+ for epoch in range(1, self.config.epochs + 1):
+ logger.info(f"Training epoch {epoch}")
+
+ # Train
+ train_metrics = self._train_epoch(train_loader, optimizer, scheduler)
+
+ # Val
+ val_metrics, _ = self._validate_epoch(dev_loader)
+
+ self._update_training_stats(training_stats, epoch, train_metrics, val_metrics)
+
+ # Saving / Early stopping
+ if val_metrics['accuracy'] > best_score:
+ best_score = val_metrics['accuracy']
+ patience_counter = 0
+ if self.config.if_save_model:
+ self._save_checkpoint(
+ target_dir,
+ epoch,
+ optimizer,
+ best_score,
+ training_stats
+ )
+ self._evaluate_test_set(test_loader, target_dir, epoch)
+ else:
+ patience_counter += 1
+ if patience_counter >= self.config.patience:
+ logger.info("Early stopping triggered")
+ break
+
+ final_infos = {
+ "sentiment": {
+ "means": {
+ "best_acc": best_score
+ }
+ }
+ }
+
+ with open(os.path.join(self.config.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+ except Exception as e:
+ logger.error(f"Training failed: {e}")
+ raise
+
+
+def set_seed(seed: int = 42) -> None:
+ import random
+ random.seed(seed)
+ np.random.seed(seed)
+ torch.manual_seed(seed)
+ torch.cuda.manual_seed_all(seed)
+ torch.backends.cudnn.deterministic = True
+ torch.backends.cudnn.benchmark = False
+ os.environ['PYTHONHASHSEED'] = str(seed)
+
+
+def main(out_dir):
+ try:
+ config = TrainingConfig(out_dir=out_dir)
+ pathlib.Path(config.out_dir).mkdir(parents=True, exist_ok=True)
+
+ data_path = "/cpfs01/shared/MA4Tool/datasets/SST-2/"
+ train_df = pd.read_csv(
+ os.path.join(data_path, "train.tsv"),
+ sep='\t',
+ header=None,
+ names=['similarity', 's1']
+ )
+ dev_df = pd.read_csv(
+ os.path.join(data_path, "dev.tsv"),
+ sep='\t',
+ header=None,
+ names=['similarity', 's1']
+ )
+ test_df = pd.read_csv(
+ os.path.join(data_path, "test.tsv"),
+ sep='\t',
+ header=None,
+ names=['similarity', 's1']
+ )
+
+ set_seed(2024)
+
+ trainer = BertTrainer(config)
+ trainer.train_and_evaluate(train_df, dev_df, test_df, "./output/Bert/")
+
+ except Exception as e:
+ logger.error(f"Program failed: {e}")
+ raise
+
+
+if __name__ == "__main__":
+ parser = argparse.ArgumentParser()
+ parser.add_argument("--out_dir", type=str, default="run_0")
+ args = parser.parse_args()
+ try:
+ main(args.out_dir)
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
diff --git a/examples/AutoClsSST_SST-2/Baseline/final_info.json b/examples/AutoClsSST_SST-2/Baseline/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..455533f6459d4bb52177936349a41a398070ee3a
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Baseline/final_info.json
@@ -0,0 +1 @@
+{"sentiment": {"means": {"best_acc": 0.9105504587155964}}}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Baseline/launcher.sh b/examples/AutoClsSST_SST-2/Baseline/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..29bcd5cf6bf94b205cbef49c6d906eac8510725e
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Baseline/launcher.sh
@@ -0,0 +1 @@
+python experiment.py
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/experiment.py b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..28598859ecf0ba73052cd1fd2f337e471b2bb904
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/experiment.py
@@ -0,0 +1,744 @@
+import os
+import logging
+import math
+from dataclasses import dataclass, field
+from typing import Optional, Tuple, List, Dict, Any
+import time
+import json
+import pathlib
+from tqdm import tqdm
+import pandas as pd
+import numpy as np
+import argparse
+import torch
+from torch import nn
+from torch.utils.data import DataLoader, Dataset
+from transformers import (
+ get_linear_schedule_with_warmup,
+ BertForSequenceClassification,
+ AutoTokenizer,
+ AdamW
+)
+from sklearn.metrics import roc_auc_score, f1_score, precision_score, recall_score
+
+import traceback
+from psycholinguistic_utils import PsycholinguisticFeatures, LinguisticRules, HybridNoiseAugmentation
+
+
+logging.basicConfig(
+ format='%(asctime)s - %(levelname)s - %(message)s',
+ level=logging.INFO,
+ handlers=[
+ logging.FileHandler('training.log'),
+ logging.StreamHandler()
+ ]
+)
+logger = logging.getLogger(__name__)
+
+
+@dataclass
+class TrainingConfig:
+ max_seq_len: int = 50
+ epochs: int = 3
+ batch_size: int = 32
+ learning_rate: float = 2e-5
+ patience: int = 1
+ max_grad_norm: float = 10.0
+ warmup_ratio: float = 0.1
+ model_path: str = './hug_ckpts/BERT_ckpt'
+ num_labels: int = 2
+ if_save_model: bool = True
+ out_dir: str = './run_1'
+
+ # Hybrid noise augmentation parameters
+ use_hybrid_augmentation: bool = True
+ sigma: float = 0.1 # Gaussian noise scaling factor
+ alpha: float = 0.5 # Hybrid weight
+ gamma: float = 0.1 # Attention adjustment parameter
+
+ # Evaluation parameters
+ evaluate_adversarial: bool = True
+ adversarial_types: List[str] = field(default_factory=lambda: ['sarcasm', 'negation', 'polysemy'])
+
+ def validate(self) -> None:
+ if self.max_seq_len <= 0:
+ raise ValueError("max_seq_len must be positive")
+ if self.epochs <= 0:
+ raise ValueError("epochs must be positive")
+ if self.batch_size <= 0:
+ raise ValueError("batch_size must be positive")
+ if not (0.0 < self.learning_rate):
+ raise ValueError("learning_rate must be between 0 and 1")
+ if not (0.0 <= self.sigma <= 1.0):
+ raise ValueError("sigma must be between 0 and 1")
+ if not (0.0 <= self.alpha <= 1.0):
+ raise ValueError("alpha must be between 0 and 1")
+ if not (0.0 <= self.gamma <= 1.0):
+ raise ValueError("gamma must be between 0 and 1")
+
+
+class DataPrecessForSentence(Dataset):
+ def __init__(self, bert_tokenizer: AutoTokenizer, df: pd.DataFrame, max_seq_len: int = 50):
+ self.bert_tokenizer = bert_tokenizer
+ self.max_seq_len = max_seq_len
+ self.input_ids, self.attention_mask, self.token_type_ids, self.labels = self._get_input(df)
+ self.raw_texts = df['s1'].values # Save original text for noise augmentation
+
+ def __len__(self) -> int:
+ return len(self.labels)
+
+ def __getitem__(self, idx: int) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor, str]:
+ return (
+ self.input_ids[idx],
+ self.attention_mask[idx],
+ self.token_type_ids[idx],
+ self.labels[idx],
+ self.raw_texts[idx] # Return original text
+ )
+
+ def _get_input(self, df: pd.DataFrame) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]:
+ sentences = df['s1'].values
+ labels = df['similarity'].values
+
+ tokens_seq = list(map(self.bert_tokenizer.tokenize, sentences))
+ result = list(map(self._truncate_and_pad, tokens_seq))
+
+ input_ids = torch.tensor([i[0] for i in result], dtype=torch.long)
+ attention_mask = torch.tensor([i[1] for i in result], dtype=torch.long)
+ token_type_ids = torch.tensor([i[2] for i in result], dtype=torch.long)
+ labels = torch.tensor(labels, dtype=torch.long)
+
+ return input_ids, attention_mask, token_type_ids, labels
+
+ def _truncate_and_pad(self, tokens_seq: List[str]) -> Tuple[List[int], List[int], List[int]]:
+ tokens_seq = ['[CLS]'] + tokens_seq[:self.max_seq_len - 1]
+ padding_length = self.max_seq_len - len(tokens_seq)
+
+ input_ids = self.bert_tokenizer.convert_tokens_to_ids(tokens_seq)
+ input_ids += [0] * padding_length
+ attention_mask = [1] * len(tokens_seq) + [0] * padding_length
+ token_type_ids = [0] * self.max_seq_len
+
+ return input_ids, attention_mask, token_type_ids
+
+
+class BertClassifier(nn.Module):
+ def __init__(
+ self,
+ model_path: str,
+ num_labels: int,
+ requires_grad: bool = True,
+ use_hybrid_augmentation: bool = True,
+ sigma: float = 0.1,
+ alpha: float = 0.5,
+ gamma: float = 0.1
+ ):
+ super().__init__()
+ try:
+ self.bert = BertForSequenceClassification.from_pretrained(
+ model_path,
+ num_labels=num_labels
+ )
+ self.tokenizer = AutoTokenizer.from_pretrained(model_path)
+ except Exception as e:
+ logger.error(f"Failed to load BERT model: {e}")
+ raise
+
+ self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+
+ # Hybrid noise augmentation settings
+ self.use_hybrid_augmentation = use_hybrid_augmentation
+ if use_hybrid_augmentation:
+ self.hybrid_augmentation = HybridNoiseAugmentation(
+ sigma=sigma,
+ alpha=alpha,
+ gamma=gamma
+ )
+
+ for param in self.bert.parameters():
+ param.requires_grad = requires_grad
+
+ def _apply_hybrid_augmentation(
+ self,
+ embeddings: torch.Tensor,
+ attention_mask: torch.Tensor,
+ texts: List[str]
+ ) -> torch.Tensor:
+
+ if not self.use_hybrid_augmentation:
+ return embeddings
+
+ # Generate hybrid embeddings
+ hybrid_embeddings = self.hybrid_augmentation.generate_hybrid_embeddings(
+ embeddings, texts, self.tokenizer
+ )
+
+ return hybrid_embeddings
+
+ def _apply_attention_adjustment(
+ self,
+ query: torch.Tensor,
+ key: torch.Tensor,
+ value: torch.Tensor,
+ attention_mask: torch.Tensor,
+ texts: List[str]
+ ) -> torch.Tensor:
+ """Adjust attention scores"""
+ if not self.use_hybrid_augmentation:
+ # Standard attention calculation
+ attention_scores = torch.matmul(query, key.transpose(-1, -2))
+ attention_scores = attention_scores / math.sqrt(query.size(-1))
+
+ # Apply attention mask
+ if attention_mask is not None:
+ attention_scores = attention_scores + attention_mask
+
+ attention_probs = nn.functional.softmax(attention_scores, dim=-1)
+ context_layer = torch.matmul(attention_probs, value)
+ return context_layer
+
+ # Generate psycholinguistic alignment matrix
+ H = self.hybrid_augmentation.generate_psycholinguistic_alignment_matrix(
+ texts, query.size(2), query.device
+ )
+
+ # Calculate attention scores
+ attention_scores = torch.matmul(query, key.transpose(-1, -2))
+ attention_scores = attention_scores / math.sqrt(query.size(-1))
+
+ # Add psycholinguistic alignment
+ gamma = self.hybrid_augmentation.gamma
+ attention_scores = attention_scores + gamma * H.unsqueeze(1) # Add dimension for multi-head attention
+
+ # Apply attention mask
+ if attention_mask is not None:
+ attention_scores = attention_scores + attention_mask
+
+ attention_probs = nn.functional.softmax(attention_scores, dim=-1)
+ context_layer = torch.matmul(attention_probs, value)
+ return context_layer
+
+ def forward(
+ self,
+ batch_seqs: torch.Tensor,
+ batch_seq_masks: torch.Tensor,
+ batch_seq_segments: torch.Tensor,
+ labels: torch.Tensor,
+ texts: Optional[List[str]] = None
+ ) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]:
+ # If hybrid noise augmentation is enabled but no texts provided, use standard forward pass
+ if self.use_hybrid_augmentation and texts is None:
+ logger.warning("Hybrid augmentation enabled but no texts provided. Using standard forward pass.")
+ self.use_hybrid_augmentation = False
+
+ # Standard BERT forward pass
+ outputs = self.bert(
+ input_ids=batch_seqs,
+ attention_mask=batch_seq_masks,
+ token_type_ids=batch_seq_segments,
+ labels=labels,
+ output_hidden_states=self.use_hybrid_augmentation # Need hidden states if using augmentation
+ )
+
+ loss = outputs.loss
+ logits = outputs.logits
+
+ # If hybrid noise augmentation is enabled, apply to hidden states
+ if self.use_hybrid_augmentation and texts:
+ # Get the last layer hidden states
+ hidden_states = outputs.hidden_states[-1]
+
+ # Apply hybrid noise augmentation
+ augmented_hidden_states = self._apply_hybrid_augmentation(
+ hidden_states, batch_seq_masks, texts
+ )
+
+ # Recalculate classifier output using augmented hidden states
+ pooled_output = augmented_hidden_states[:, 0] # Use [CLS] token representation
+ logits = self.bert.classifier(pooled_output)
+
+ # Recalculate loss
+ if labels is not None:
+ loss_fct = nn.CrossEntropyLoss()
+ loss = loss_fct(logits.view(-1, self.bert.config.num_labels), labels.view(-1))
+
+ probabilities = nn.functional.softmax(logits, dim=-1)
+ return loss, logits, probabilities
+
+
+
+class BertTrainer:
+ def __init__(self, config: TrainingConfig):
+ self.config = config
+ self.config.validate()
+ self.model = BertClassifier(
+ config.model_path,
+ config.num_labels,
+ use_hybrid_augmentation=config.use_hybrid_augmentation,
+ sigma=config.sigma,
+ alpha=config.alpha,
+ gamma=config.gamma
+ )
+ self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
+ self.model.to(self.device)
+
+ def _prepare_data(
+ self,
+ train_df: pd.DataFrame,
+ dev_df: pd.DataFrame,
+ test_df: pd.DataFrame
+ ) -> Tuple[DataLoader, DataLoader, DataLoader]:
+ train_data = DataPrecessForSentence(
+ self.model.tokenizer,
+ train_df,
+ max_seq_len=self.config.max_seq_len
+ )
+ train_loader = DataLoader(
+ train_data,
+ shuffle=True,
+ batch_size=self.config.batch_size
+ )
+
+ dev_data = DataPrecessForSentence(
+ self.model.tokenizer,
+ dev_df,
+ max_seq_len=self.config.max_seq_len
+ )
+ dev_loader = DataLoader(
+ dev_data,
+ shuffle=False,
+ batch_size=self.config.batch_size
+ )
+
+ test_data = DataPrecessForSentence(
+ self.model.tokenizer,
+ test_df,
+ max_seq_len=self.config.max_seq_len
+ )
+ test_loader = DataLoader(
+ test_data,
+ shuffle=False,
+ batch_size=self.config.batch_size
+ )
+
+ return train_loader, dev_loader, test_loader
+
+ def _prepare_optimizer(self, num_training_steps: int) -> Tuple[AdamW, Any]:
+ param_optimizer = list(self.model.named_parameters())
+ no_decay = ['bias', 'LayerNorm.bias', 'LayerNorm.weight']
+ optimizer_grouped_parameters = [
+ {
+ 'params': [p for n, p in param_optimizer if not any(nd in n for nd in no_decay)],
+ 'weight_decay': 0.01
+ },
+ {
+ 'params': [p for n, p in param_optimizer if any(nd in n for nd in no_decay)],
+ 'weight_decay': 0.0
+ }
+ ]
+
+ optimizer = AdamW(
+ optimizer_grouped_parameters,
+ lr=self.config.learning_rate
+ )
+
+ scheduler = get_linear_schedule_with_warmup(
+ optimizer,
+ num_warmup_steps=int(num_training_steps * self.config.warmup_ratio),
+ num_training_steps=num_training_steps
+ )
+
+ return optimizer, scheduler
+
+ def _initialize_training_stats(self) -> Dict[str, List]:
+ return {
+ 'epochs_count': [],
+ 'train_losses': [],
+ 'train_accuracies': [],
+ 'valid_losses': [],
+ 'valid_accuracies': [],
+ 'valid_aucs': []
+ }
+
+ def _update_training_stats(
+ self,
+ training_stats: Dict[str, List],
+ epoch: int,
+ train_metrics: Dict[str, float],
+ val_metrics: Dict[str, float]
+ ) -> None:
+ training_stats['epochs_count'].append(epoch)
+ training_stats['train_losses'].append(train_metrics['loss'])
+ training_stats['train_accuracies'].append(train_metrics['accuracy'])
+ training_stats['valid_losses'].append(val_metrics['loss'])
+ training_stats['valid_accuracies'].append(val_metrics['accuracy'])
+ training_stats['valid_aucs'].append(val_metrics['auc'])
+
+ logger.info(
+ f"Training - Loss: {train_metrics['loss']:.4f}, "
+ f"Accuracy: {train_metrics['accuracy'] * 100:.2f}%"
+ )
+ logger.info(
+ f"Validation - Loss: {val_metrics['loss']:.4f}, "
+ f"Accuracy: {val_metrics['accuracy'] * 100:.2f}%, "
+ f"AUC: {val_metrics['auc']:.4f}"
+ )
+
+ def _save_checkpoint(
+ self,
+ target_dir: str,
+ epoch: int,
+ optimizer: AdamW,
+ best_score: float,
+ training_stats: Dict[str, List]
+ ) -> None:
+ checkpoint = {
+ "epoch": epoch,
+ "model": self.model.state_dict(),
+ "optimizer": optimizer.state_dict(),
+ "best_score": best_score,
+ **training_stats
+ }
+ torch.save(
+ checkpoint,
+ os.path.join(target_dir, "best.pth.tar")
+ )
+ logger.info("Model saved successfully")
+
+ def _load_checkpoint(
+ self,
+ checkpoint_path: str,
+ optimizer: AdamW,
+ training_stats: Dict[str, List]
+ ) -> float:
+ checkpoint = torch.load(checkpoint_path)
+ self.model.load_state_dict(checkpoint["model"])
+ optimizer.load_state_dict(checkpoint["optimizer"])
+ for key in training_stats:
+ training_stats[key] = checkpoint[key]
+ logger.info(f"Loaded checkpoint from epoch {checkpoint['epoch']}")
+ return checkpoint["best_score"]
+
+ def _train_epoch(
+ self,
+ train_loader: DataLoader,
+ optimizer: AdamW,
+ scheduler: Any
+ ) -> Dict[str, float]:
+ self.model.train()
+ total_loss = 0
+ correct_preds = 0
+
+ for batch in tqdm(train_loader, desc="Training"):
+ # Process batch containing texts
+ input_ids, attention_mask, token_type_ids, labels, texts = batch
+ input_ids = input_ids.to(self.device)
+ attention_mask = attention_mask.to(self.device)
+ token_type_ids = token_type_ids.to(self.device)
+ labels = labels.to(self.device)
+
+ optimizer.zero_grad()
+ loss, _, probabilities = self.model(
+ input_ids,
+ attention_mask,
+ token_type_ids,
+ labels,
+ texts # Pass original texts for noise augmentation
+ )
+
+ loss.backward()
+ nn.utils.clip_grad_norm_(self.model.parameters(), self.config.max_grad_norm)
+
+ optimizer.step()
+ scheduler.step()
+
+ total_loss += loss.item()
+ correct_preds += (probabilities.argmax(dim=1) == labels).sum().item()
+
+ return {
+ 'loss': total_loss / len(train_loader),
+ 'accuracy': correct_preds / len(train_loader.dataset)
+ }
+
+ def _validate_epoch(self, dev_loader: DataLoader) -> Tuple[Dict[str, float], List[float]]:
+ self.model.eval()
+ total_loss = 0
+ correct_preds = 0
+ all_probs = []
+ all_labels = []
+ all_preds = []
+
+ with torch.no_grad():
+ for batch in tqdm(dev_loader, desc="Validating"):
+
+ input_ids, attention_mask, token_type_ids, labels, texts = batch
+ input_ids = input_ids.to(self.device)
+ attention_mask = attention_mask.to(self.device)
+ token_type_ids = token_type_ids.to(self.device)
+ labels = labels.to(self.device)
+
+ loss, _, probabilities = self.model(
+ input_ids,
+ attention_mask,
+ token_type_ids,
+ labels,
+ texts
+ )
+
+ total_loss += loss.item()
+ predictions = probabilities.argmax(dim=1)
+ correct_preds += (predictions == labels).sum().item()
+ all_probs.extend(probabilities[:, 1].cpu().numpy())
+ all_labels.extend(labels.cpu().numpy())
+ all_preds.extend(predictions.cpu().numpy())
+
+ metrics = {
+ 'loss': total_loss / len(dev_loader),
+ 'accuracy': correct_preds / len(dev_loader.dataset),
+ 'auc': roc_auc_score(all_labels, all_probs),
+ 'f1': f1_score(all_labels, all_preds, average='weighted'),
+ 'precision': precision_score(all_labels, all_preds, average='weighted'),
+ 'recall': recall_score(all_labels, all_preds, average='weighted')
+ }
+
+ return metrics, all_probs
+
+ def _evaluate_test_set(
+ self,
+ test_loader: DataLoader,
+ target_dir: str,
+ epoch: int
+ ) -> Dict[str, float]:
+ test_metrics, all_probs = self._validate_epoch(test_loader)
+ logger.info(f"Test accuracy: {test_metrics['accuracy'] * 100:.2f}%")
+ logger.info(f"Test F1 score: {test_metrics['f1'] * 100:.2f}%")
+ logger.info(f"Test AUC: {test_metrics['auc']:.4f}")
+
+ test_prediction = pd.DataFrame({'prob_1': all_probs})
+ test_prediction['prob_0'] = 1 - test_prediction['prob_1']
+ test_prediction['prediction'] = test_prediction.apply(
+ lambda x: 0 if (x['prob_0'] > x['prob_1']) else 1,
+ axis=1
+ )
+
+ output_path = os.path.join(target_dir, f"test_prediction_epoch_{epoch}.csv")
+ test_prediction.to_csv(output_path, index=False)
+ logger.info(f"Test predictions saved to {output_path}")
+
+ if self.config.evaluate_adversarial:
+ self._evaluate_adversarial_robustness(test_loader, target_dir, epoch)
+
+ return test_metrics
+
+ def _evaluate_adversarial_robustness(
+ self,
+ test_loader: DataLoader,
+ target_dir: str,
+ epoch: int
+ ) -> None:
+ """Evaluate model robustness across different linguistic phenomena"""
+ logger.info("Evaluating adversarial robustness...")
+
+ linguistic_rules = LinguisticRules()
+
+ phenomenon_results = {
+ 'sarcasm': {'correct': 0, 'total': 0},
+ 'negation': {'correct': 0, 'total': 0},
+ 'polysemy': {'correct': 0, 'total': 0}
+ }
+
+ self.model.eval()
+ with torch.no_grad():
+ for batch in tqdm(test_loader, desc="Adversarial Evaluation"):
+ input_ids, attention_mask, token_type_ids, labels, texts = batch
+ input_ids = input_ids.to(self.device)
+ attention_mask = attention_mask.to(self.device)
+ token_type_ids = token_type_ids.to(self.device)
+ labels = labels.to(self.device)
+
+ # Get model predictions
+ _, _, probabilities = self.model(
+ input_ids, attention_mask, token_type_ids, labels, texts
+ )
+ predictions = probabilities.argmax(dim=1)
+
+ # Check linguistic phenomena for each sample
+ for i, text in enumerate(texts):
+ # Check for sarcasm
+ if linguistic_rules.detect_sarcasm(text):
+ phenomenon_results['sarcasm']['total'] += 1
+ if predictions[i] == labels[i]:
+ phenomenon_results['sarcasm']['correct'] += 1
+
+ # Check for negation
+ if linguistic_rules.detect_negation(text):
+ phenomenon_results['negation']['total'] += 1
+ if predictions[i] == labels[i]:
+ phenomenon_results['negation']['correct'] += 1
+
+ # Check for polysemy
+ if linguistic_rules.find_polysemy_words(text):
+ phenomenon_results['polysemy']['total'] += 1
+ if predictions[i] == labels[i]:
+ phenomenon_results['polysemy']['correct'] += 1
+
+ phenomenon_accuracy = {}
+ for phenomenon, results in phenomenon_results.items():
+ if results['total'] > 0:
+ accuracy = results['correct'] / results['total']
+ phenomenon_accuracy[phenomenon] = accuracy
+ logger.info(f"Accuracy on {phenomenon}: {accuracy * 100:.2f}% ({results['correct']}/{results['total']})")
+ else:
+ phenomenon_accuracy[phenomenon] = 0.0
+ logger.info(f"No samples found for {phenomenon}")
+
+ with open(os.path.join(target_dir, f"adversarial_results_epoch_{epoch}.json"), "w") as f:
+ json.dump(phenomenon_accuracy, f)
+
+ def train_and_evaluate(
+ self,
+ train_df: pd.DataFrame,
+ dev_df: pd.DataFrame,
+ test_df: pd.DataFrame,
+ target_dir: str,
+ checkpoint: Optional[str] = None
+ ) -> Dict[str, float]:
+ try:
+ os.makedirs(target_dir, exist_ok=True)
+
+ train_loader, dev_loader, test_loader = self._prepare_data(
+ train_df, dev_df, test_df
+ )
+
+ optimizer, scheduler = self._prepare_optimizer(
+ len(train_loader) * self.config.epochs
+ )
+
+ training_stats = self._initialize_training_stats()
+ best_score = 0.0
+ patience_counter = 0
+ best_test_metrics = None
+
+ if checkpoint:
+ best_score = self._load_checkpoint(checkpoint, optimizer, training_stats)
+
+ for epoch in range(1, self.config.epochs + 1):
+ logger.info(f"Training epoch {epoch}")
+
+ # Train
+ train_metrics = self._train_epoch(train_loader, optimizer, scheduler)
+
+ # Val
+ val_metrics, _ = self._validate_epoch(dev_loader)
+
+ self._update_training_stats(training_stats, epoch, train_metrics, val_metrics)
+
+ # Saving / Early stopping
+ if val_metrics['accuracy'] > best_score:
+ best_score = val_metrics['accuracy']
+ patience_counter = 0
+ if self.config.if_save_model:
+ self._save_checkpoint(
+ target_dir,
+ epoch,
+ optimizer,
+ best_score,
+ training_stats
+ )
+ best_test_metrics = self._evaluate_test_set(test_loader, target_dir, epoch)
+ else:
+ patience_counter += 1
+ if patience_counter >= self.config.patience:
+ logger.info("Early stopping triggered")
+ break
+
+ if best_test_metrics is None:
+ best_test_metrics = self._evaluate_test_set(test_loader, target_dir, epoch)
+
+ return best_test_metrics
+
+ except Exception as e:
+ logger.error(f"Training failed: {e}")
+ raise
+
+
+def set_seed(seed: int = 42) -> None:
+ import random
+ random.seed(seed)
+ np.random.seed(seed)
+ torch.manual_seed(seed)
+ torch.cuda.manual_seed_all(seed)
+ torch.backends.cudnn.deterministic = True
+ torch.backends.cudnn.benchmark = False
+ os.environ['PYTHONHASHSEED'] = str(seed)
+
+
+def main(args):
+ try:
+ config = TrainingConfig(out_dir=args.out_dir)
+ pathlib.Path(config.out_dir).mkdir(parents=True, exist_ok=True)
+
+ with open(os.path.join(config.out_dir, "config.json"), "w") as f:
+ config_dict = {k: v for k, v in config.__dict__.items()
+ if not k.startswith('_') and not callable(v)}
+ json.dump(config_dict, f, indent=2)
+
+ train_df = pd.read_csv(
+ os.path.join(args.data_path, "train.tsv"),
+ sep='\t',
+ header=None,
+ names=['similarity', 's1']
+ )
+ dev_df = pd.read_csv(
+ os.path.join(args.data_path, "dev.tsv"),
+ sep='\t',
+ header=None,
+ names=['similarity', 's1']
+ )
+ test_df = pd.read_csv(
+ os.path.join(args.data_path, "test.tsv"),
+ sep='\t',
+ header=None,
+ names=['similarity', 's1']
+ )
+
+ set_seed(2024)
+
+ logger.info(f"Starting training with hybrid augmentation: {config.use_hybrid_augmentation}")
+ if config.use_hybrid_augmentation:
+ logger.info(f"Augmentation parameters - sigma: {config.sigma}, alpha: {config.alpha}, gamma: {config.gamma}")
+
+ trainer = BertTrainer(config)
+ test_metrics = trainer.train_and_evaluate(train_df, dev_df, test_df, os.path.join(config.out_dir, "output"))
+
+ final_infos = {
+ "sentiment": {
+ "means": {
+ "best_acc": test_metrics['accuracy'],
+ "best_f1": test_metrics['f1'],
+ "best_auc": test_metrics['auc']
+ }
+ }
+ }
+
+ with open(os.path.join(config.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f, indent=2)
+
+ logger.info(f"Training completed successfully. Results saved to {config.out_dir}")
+
+ except Exception as e:
+ logger.error(f"Program failed: {e}")
+ raise
+
+
+if __name__ == "__main__":
+ parser = argparse.ArgumentParser()
+ parser.add_argument("--out_dir", type=str, default="./run_1")
+ parser.add_argument("--data_path", type=str, default="./datasets/SST-2/")
+ args = parser.parse_args()
+ try:
+ main(args)
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/idea.json b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/idea.json
new file mode 100644
index 0000000000000000000000000000000000000000..836cd9009b87745ac52adf3f05df38ba89308962
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/idea.json
@@ -0,0 +1,7 @@
+ {
+ "name": "Transformer-Hybrid-Augmentation-Sentiment",
+ "title": "Hybrid Noise Augmentation with Psycholinguistic and Linguistic Rule Integration for Adversarially Robust Sentiment Analysis",
+ "description": "This method refines and extends transformer-based sentiment analysis on the SST-2 dataset by introducing a mathematically formalized and algorithmically detailed hybrid noise augmentation approach. The refinement integrates psycholinguistically-grounded neural text generation with rule-based handling of sarcasm, negation, and polysemy through a unified framework. The approach uses adversarial benchmarks like TextFlint for robustness evaluation under noisy and low-resource conditions, promoting reproducibility and practical feasibility.",
+ "statement": "The proposed method advances the field of sentiment analysis by mathematically formalizing the integration of psycholinguistic features and linguistic rules into hybrid noise augmentation. Uniquely, it ties these augmentations directly to transformer-layer representations through a quantifiable and interpretable alignment framework. This approach bridges gaps between linguistic phenomena and deep learning architectures, notably improving adversarial robustness as evidenced by evaluations on curated datasets and adversarial benchmarks.",
+ "method": "### Hybrid Noise Augmentation and Integration with Transformer Layers\n\n1. **Mathematical Framework for Noise Augmentation**\n - The hybrid noise generation process combines two components:\n - **Psycholinguistic Neural Text Noise**: Modeled as a Gaussian perturbation applied to the embedding space of tokens, guided by psycholinguistic scores. Formally:\n \\[\n e' = e + \\mathcal{N}(0, \\sigma^2 \\cdot S) \\quad \\text{s.t.} \\quad S \\propto \\text{psycholinguistic importance (e.g., valence, arousal, dominance)}\n \\]\n Where \\(e\\) is the original token embedding, \\(\\sigma\\) is a scaling factor, and \\(S\\) indicates a psycholinguistic importance score.\n - **Linguistic Rule-Based Perturbation**: Encodes augmentations tied to sarcasm (e.g., exaggeration patterns), negation (e.g., flipping polarity), and polysemy (e.g., substituting ambiguous tokens). These operations are encoded as transformation matrices mapping token embeddings \\(e\\) to augmented forms \\(e''\\):\n \\[\n e'' = R_{\\text{rule}} \\cdot e\n \\]\n Where \\(R_{\\text{rule}}\\) represents rule-specific embedding transformations.\n - The final hybrid embedding \\(e_\\text{aug}\\) is computed as:\n \\[\n e_\\text{aug} = \\alpha e' + (1 - \\alpha)e'' \\quad \\text{with } \\alpha \\in [0, 1].\n \\]\n\n2. **Alignment with Transformer Representations**\n - To integrate augmented embeddings into transformer training, the hybrid embeddings are fused during forward passes in the multi-head attention mechanism. The attention scores \\(A\\) are revised to weight augmented signals:\n \\[\n A_{\\text{aug}} = \\text{softmax}\\left(\\frac{QK^\\top}{\\sqrt{d_k}} + \\gamma \\cdot H\\right),\n \\]\n Where \\(H\\) represents a psycholinguistic alignment matrix emphasizing linguistic phenomena relevance, \\(\\gamma\\) is a tunable hyperparameter, and \\(d_k\\) is the dimension of keys.\n\n3. **Algorithmic Workflow (Pseudocode)**\n ```\n Input: Training dataset (D), psycholinguistic features (P), linguistic rules (L), transformer hyperparameters\n Output: Trained sentiment model with robustness metrics\n\n Step 1: Preprocess D by computing psycholinguistic scores (S) for each token and applying rules (L) to generate augmentations.\n Step 2: For each batch in training pipeline:\n a. Generate hybrid embeddings using Eq. (3).\n b. Replace token embeddings in transformer layers with hybrid embeddings.\n c. Recompute multi-head attention scores using Eq. (4).\n Step 3: Fine-tune the model on augmentation-adjusted samples.\n Step 4: Evaluate on adversarial benchmarks (e.g., TextFlint) and record metrics (e.g., F1 score, robustness under noise).\n ```\n\n4. **Adversarial and Phenomena-Specific Validation**\n - Adversarial robustness is validated using TextFlint benchmarks, targeting linguistic phenomena like sarcasm, negation, and polysemy. Metrics include error rate breakdown by phenomena and overall performance stability under noise.\n\n5. **Parameter Initialization and Tuning**\n - \\(\\sigma\\), \\(S\\), \\(\\alpha\\), \\(\\gamma\\) are empirically tuned on validation data with cross-validation ensuring consistency with linguistic phenomena distributions.\n\nThis refined method addresses critiques of mathematical insufficiency, algorithmic clarity, and reproducibility while ensuring strong theoretical and practical contributions to sentiment analysis."
+}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/launcher.sh b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..29bcd5cf6bf94b205cbef49c6d906eac8510725e
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/launcher.sh
@@ -0,0 +1 @@
+python experiment.py
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/psycholinguistic_utils.py b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/psycholinguistic_utils.py
new file mode 100644
index 0000000000000000000000000000000000000000..c022b013593ff56440bb79c05cff5ff25821cd1a
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/psycholinguistic_utils.py
@@ -0,0 +1,472 @@
+import os
+import numpy as np
+import pandas as pd
+import torch
+from typing import Dict, List, Tuple, Union, Optional
+import nltk
+from nltk.corpus import wordnet as wn
+from nltk.tokenize import word_tokenize
+import re
+import logging
+
+# Configure logging
+logging.basicConfig(level=logging.INFO)
+logger = logging.getLogger(__name__)
+
+# Ensure NLTK resources are available
+def ensure_nltk_resources():
+ """Ensure necessary NLTK resources are downloaded"""
+ resources = ['punkt', 'wordnet']
+ for resource in resources:
+ try:
+ nltk.data.find(f'tokenizers/{resource}')
+ logger.info(f"NLTK resource {resource} already exists")
+ except LookupError:
+ try:
+ logger.info(f"Downloading NLTK resource {resource}")
+ nltk.download(resource, quiet=False)
+ logger.info(f"NLTK resource {resource} downloaded successfully")
+ except Exception as e:
+ logger.error(f"Failed to download NLTK resource {resource}: {str(e)}")
+
+ # Try to download punkt_tab resource
+ try:
+ nltk.data.find('tokenizers/punkt_tab')
+ except LookupError:
+ try:
+ logger.info("Downloading NLTK resource punkt_tab")
+ nltk.download('punkt_tab', quiet=False)
+ logger.info("NLTK resource punkt_tab downloaded successfully")
+ except Exception as e:
+ logger.warning(f"Failed to download NLTK resource punkt_tab: {str(e)}")
+ logger.info("Will use alternative tokenization method")
+
+# Try to download resources when module is imported
+ensure_nltk_resources()
+
+# Ensure necessary NLTK resources are downloaded
+try:
+ nltk.data.find('tokenizers/punkt')
+except LookupError:
+ nltk.download('punkt')
+try:
+ nltk.data.find('corpora/wordnet')
+except LookupError:
+ nltk.download('wordnet')
+
+# Simple tokenization function, not dependent on NLTK
+def simple_tokenize(text):
+ """Simple tokenization function using regular expressions"""
+ if not isinstance(text, str):
+ return []
+ # Convert text to lowercase
+ text = text.lower()
+ # Use regular expressions for tokenization, preserving letters, numbers, and some basic punctuation
+ import re
+ tokens = re.findall(r'\b\w+\b|[!?,.]', text)
+ return tokens
+
+# Add more robust tokenization processing
+def safe_tokenize(text):
+ """Safe tokenization function, uses simple tokenization method when NLTK tokenization fails"""
+ if not isinstance(text, str):
+ return []
+
+ # First try using NLTK's word_tokenize
+ punkt_available = True
+ try:
+ nltk.data.find('tokenizers/punkt')
+ except LookupError:
+ punkt_available = False
+
+ if punkt_available:
+ try:
+ return word_tokenize(text.lower())
+ except Exception as e:
+ logger.warning(f"NLTK tokenization failed: {str(e)}")
+
+ # If NLTK tokenization is not available or fails, use simple tokenization method
+ return simple_tokenize(text)
+
+# Load psycholinguistic dictionary (simulated - should use real data in actual applications)
+class PsycholinguisticFeatures:
+ def __init__(self, lexicon_path: Optional[str] = None):
+ """
+ Initialize psycholinguistic feature extractor
+
+ Args:
+ lexicon_path: Path to psycholinguistic lexicon, uses simulated data if None
+ """
+ # If no lexicon is provided, create a simple simulated dictionary
+ if lexicon_path and os.path.exists(lexicon_path):
+ self.lexicon = pd.read_csv(lexicon_path)
+ self.word_to_scores = {
+ row['word']: {
+ 'valence': row['valence'],
+ 'arousal': row['arousal'],
+ 'dominance': row['dominance']
+ } for _, row in self.lexicon.iterrows()
+ }
+ else:
+ # Create simulated dictionary
+ self.word_to_scores = {}
+ # Sentiment vocabulary
+ positive_words = ['good', 'great', 'excellent', 'happy', 'joy', 'love', 'nice', 'wonderful', 'amazing', 'fantastic']
+ negative_words = ['bad', 'terrible', 'awful', 'sad', 'hate', 'poor', 'horrible', 'disappointing', 'worst', 'negative']
+ neutral_words = ['the', 'a', 'is', 'are', 'was', 'were', 'be', 'been', 'being', 'and', 'or', 'but', 'if', 'while', 'when']
+
+ # Assign high values to positive words
+ for word in positive_words:
+ self.word_to_scores[word] = {
+ 'valence': np.random.uniform(0.7, 0.9),
+ 'arousal': np.random.uniform(0.5, 0.8),
+ 'dominance': np.random.uniform(0.6, 0.9)
+ }
+
+ # Assign low values to negative words
+ for word in negative_words:
+ self.word_to_scores[word] = {
+ 'valence': np.random.uniform(0.1, 0.3),
+ 'arousal': np.random.uniform(0.5, 0.8),
+ 'dominance': np.random.uniform(0.1, 0.4)
+ }
+
+ # Assign medium values to neutral words
+ for word in neutral_words:
+ self.word_to_scores[word] = {
+ 'valence': np.random.uniform(0.4, 0.6),
+ 'arousal': np.random.uniform(0.3, 0.5),
+ 'dominance': np.random.uniform(0.4, 0.6)
+ }
+
+ def get_token_scores(self, token: str) -> Dict[str, float]:
+ """Get psycholinguistic scores for a single token"""
+ token = token.lower()
+ if token in self.word_to_scores:
+ return self.word_to_scores[token]
+ else:
+ # Return medium values for unknown words
+ return {
+ 'valence': 0.5,
+ 'arousal': 0.5,
+ 'dominance': 0.5
+ }
+
+ def get_importance_score(self, token: str) -> float:
+ """Calculate importance score for a token"""
+ scores = self.get_token_scores(token)
+ # Importance score is a weighted combination of valence, arousal, and dominance
+ # Here we give valence a higher weight because it is more relevant to sentiment analysis
+ importance = 0.6 * abs(scores['valence'] - 0.5) + 0.2 * scores['arousal'] + 0.2 * scores['dominance']
+ return importance
+
+ def compute_scores_for_text(self, text: str) -> List[Dict[str, float]]:
+ """Calculate psycholinguistic scores for each token in the text"""
+ tokens = safe_tokenize(text)
+ return [self.get_token_scores(token) for token in tokens]
+
+ def compute_importance_for_text(self, text: str) -> List[float]:
+ """Calculate importance scores for each token in the text"""
+ tokens = safe_tokenize(text)
+ return [self.get_importance_score(token) for token in tokens]
+
+
+class LinguisticRules:
+ def __init__(self):
+ """Initialize linguistic rules processor"""
+ # Regular expressions for sarcasm patterns
+ self.sarcasm_patterns = [
+ r'(so|really|very|totally) (great|nice|good|wonderful|fantastic)',
+ r'(yeah|sure|right),? (like|as if)',
+ r'(oh|ah),? (great|wonderful|fantastic|perfect)'
+ ]
+
+ # List of negation words
+ self.negation_words = [
+ 'not', 'no', 'never', 'none', 'nobody', 'nothing', 'neither', 'nor', 'nowhere',
+ "don't", "doesn't", "didn't", "won't", "wouldn't", "couldn't", "shouldn't", "isn't", "aren't", "wasn't", "weren't"
+ ]
+
+ # Polysemous words and their possible substitutes
+ self.polysemy_words = {
+ 'fine': ['good', 'acceptable', 'penalty', 'delicate'],
+ 'right': ['correct', 'appropriate', 'conservative', 'direction'],
+ 'like': ['enjoy', 'similar', 'such as', 'want'],
+ 'mean': ['signify', 'unkind', 'average', 'intend'],
+ 'kind': ['type', 'benevolent', 'sort', 'sympathetic'],
+ 'fair': ['just', 'pale', 'average', 'exhibition'],
+ 'light': ['illumination', 'lightweight', 'pale', 'ignite'],
+ 'hard': ['difficult', 'solid', 'harsh', 'diligent'],
+ 'sound': ['noise', 'healthy', 'logical', 'measure'],
+ 'bright': ['intelligent', 'luminous', 'vivid', 'promising']
+ }
+
+ def detect_sarcasm(self, text: str) -> bool:
+ """Detect if sarcasm patterns exist in the text"""
+ text = text.lower()
+ for pattern in self.sarcasm_patterns:
+ if re.search(pattern, text):
+ return True
+ return False
+
+ def detect_negation(self, text: str) -> List[int]:
+ """Detect positions of negation words in the text"""
+ tokens = safe_tokenize(text)
+ negation_positions = []
+ for i, token in enumerate(tokens):
+ if token in self.negation_words:
+ negation_positions.append(i)
+ return negation_positions
+
+ def find_polysemy_words(self, text: str) -> Dict[int, List[str]]:
+ """Find polysemous words in the text and their possible substitutes"""
+ tokens = safe_tokenize(text)
+ polysemy_positions = {}
+ for i, token in enumerate(tokens):
+ if token in self.polysemy_words:
+ polysemy_positions[i] = self.polysemy_words[token]
+ return polysemy_positions
+
+ def get_wordnet_synonyms(self, word: str) -> List[str]:
+ """Get synonyms from WordNet"""
+ synonyms = []
+ for syn in wn.synsets(word):
+ for lemma in syn.lemmas():
+ synonyms.append(lemma.name())
+ return list(set(synonyms))
+
+ def apply_rule_transformations(self, token_embeddings: torch.Tensor, text: str, tokenizer) -> torch.Tensor:
+ """
+ Apply rule-based transformations to token embeddings
+
+ Args:
+ token_embeddings: Original token embeddings [batch_size, seq_len, hidden_dim]
+ text: Original text
+ tokenizer: Tokenizer
+
+ Returns:
+ Transformed token embeddings
+ """
+ # Clone original embeddings
+ transformed_embeddings = token_embeddings.clone()
+
+ try:
+ # Detect sarcasm
+ if self.detect_sarcasm(text):
+ # For sarcasm, we reverse sentiment-related embedding dimensions
+ # This is a simplified implementation, more complex transformations may be needed in real applications
+ sentiment_dims = torch.randperm(token_embeddings.shape[-1])[:token_embeddings.shape[-1]//10]
+ transformed_embeddings[:, :, sentiment_dims] = -transformed_embeddings[:, :, sentiment_dims]
+
+ # Handle negation
+ negation_positions = self.detect_negation(text)
+ if negation_positions:
+ # For words following negation words, reverse their sentiment-related embedding dimensions
+ try:
+ tokens = tokenizer.tokenize(text)
+ except Exception as e:
+ logger.warning(f"Tokenization failed: {str(e)}, using alternative tokenization")
+ tokens = safe_tokenize(text)
+
+ for pos in negation_positions:
+ if pos + 1 < len(tokens): # Ensure there's a word after the negation
+ # Find the position of the token after negation in the embeddings
+ # Simplified handling, actual applications should consider tokenization differences
+ sentiment_dims = torch.randperm(token_embeddings.shape[-1])[:token_embeddings.shape[-1]//10]
+ if pos + 1 < token_embeddings.shape[1]: # Ensure not exceeding embedding dimensions
+ transformed_embeddings[:, pos+1, sentiment_dims] = -transformed_embeddings[:, pos+1, sentiment_dims]
+
+ # Handle polysemy
+ polysemy_positions = self.find_polysemy_words(text)
+ if polysemy_positions:
+ # For polysemous words, add some noise to simulate semantic ambiguity
+ for pos in polysemy_positions:
+ if pos < token_embeddings.shape[1]: # Ensure not exceeding embedding dimensions
+ noise = torch.randn_like(transformed_embeddings[:, pos, :]) * 0.1
+ transformed_embeddings[:, pos, :] += noise
+ except Exception as e:
+ logger.error(f"Error applying rule transformations: {str(e)}")
+ # Return original embeddings in case of error
+
+ return transformed_embeddings
+
+
+class HybridNoiseAugmentation:
+ def __init__(
+ self,
+ sigma: float = 0.1,
+ alpha: float = 0.5,
+ gamma: float = 0.1,
+ psycholinguistic_features: Optional[PsycholinguisticFeatures] = None,
+ linguistic_rules: Optional[LinguisticRules] = None
+ ):
+ """
+ Initialize hybrid noise augmentation
+
+ Args:
+ sigma: Scaling factor for Gaussian noise
+ alpha: Mixing weight parameter
+ gamma: Adjustment parameter in attention mechanism
+ psycholinguistic_features: Psycholinguistic feature extractor
+ linguistic_rules: Linguistic rules processor
+ """
+ self.sigma = sigma
+ self.alpha = alpha
+ self.gamma = gamma
+ self.psycholinguistic_features = psycholinguistic_features or PsycholinguisticFeatures()
+ self.linguistic_rules = linguistic_rules or LinguisticRules()
+
+ def apply_psycholinguistic_noise(
+ self,
+ token_embeddings: torch.Tensor,
+ texts: List[str],
+ tokenizer
+ ) -> torch.Tensor:
+ """
+ Apply psycholinguistic-based noise
+
+ Args:
+ token_embeddings: Original token embeddings [batch_size, seq_len, hidden_dim]
+ texts: List of original texts
+ tokenizer: Tokenizer
+
+ Returns:
+ Token embeddings with applied noise
+ """
+ batch_size, seq_len, hidden_dim = token_embeddings.shape
+ noised_embeddings = token_embeddings.clone()
+
+ for i, text in enumerate(texts):
+ try:
+ # Calculate importance scores for each token
+ importance_scores = self.psycholinguistic_features.compute_importance_for_text(text)
+
+ # Tokenize the text to match the model's tokenization
+ try:
+ model_tokens = tokenizer.tokenize(text)
+ except Exception as e:
+ logger.warning(f"Model tokenization failed: {str(e)}, using alternative tokenization")
+ model_tokens = safe_tokenize(text)
+
+ # Assign importance scores to each token (simplified handling)
+ token_scores = torch.ones(seq_len, device=token_embeddings.device) * 0.5
+ for j, token in enumerate(model_tokens[:seq_len-2]): # Exclude [CLS] and [SEP]
+ if j < len(importance_scores):
+ token_scores[j+1] = importance_scores[j] # +1 is for [CLS]
+
+ # Scale noise according to importance scores
+ noise = torch.randn_like(token_embeddings[i]) * self.sigma
+ scaled_noise = noise * token_scores.unsqueeze(1)
+
+ # Apply noise
+ noised_embeddings[i] = token_embeddings[i] + scaled_noise
+ except Exception as e:
+ logger.error(f"Error processing text {i}: {str(e)}")
+ # Use original embeddings in case of error
+ continue
+
+ return noised_embeddings
+
+ def apply_rule_based_perturbation(
+ self,
+ token_embeddings: torch.Tensor,
+ texts: List[str],
+ tokenizer
+ ) -> torch.Tensor:
+ """
+ Apply rule-based perturbation
+
+ Args:
+ token_embeddings: Original token embeddings [batch_size, seq_len, hidden_dim]
+ texts: List of original texts
+ tokenizer: Tokenizer
+
+ Returns:
+ Token embeddings with applied perturbation
+ """
+ batch_size = token_embeddings.shape[0]
+ perturbed_embeddings = token_embeddings.clone()
+
+ for i, text in enumerate(texts):
+ try:
+ # Apply rule transformations
+ perturbed_embeddings[i:i+1] = self.linguistic_rules.apply_rule_transformations(
+ token_embeddings[i:i+1], text, tokenizer
+ )
+ except Exception as e:
+ logger.error(f"Error applying rule transformations to text {i}: {str(e)}")
+ # Keep original embeddings in case of error
+ continue
+
+ return perturbed_embeddings
+
+ def generate_hybrid_embeddings(
+ self,
+ token_embeddings: torch.Tensor,
+ texts: List[str],
+ tokenizer
+ ) -> torch.Tensor:
+ """
+ Generate hybrid embeddings
+
+ Args:
+ token_embeddings: Original token embeddings [batch_size, seq_len, hidden_dim]
+ texts: List of original texts
+ tokenizer: Tokenizer
+
+ Returns:
+ Hybrid embeddings
+ """
+ # Apply psycholinguistic noise
+ psycholinguistic_embeddings = self.apply_psycholinguistic_noise(token_embeddings, texts, tokenizer)
+
+ # Apply rule-based perturbation
+ rule_based_embeddings = self.apply_rule_based_perturbation(token_embeddings, texts, tokenizer)
+
+ # Mix the two types of embeddings
+ hybrid_embeddings = (
+ self.alpha * psycholinguistic_embeddings +
+ (1 - self.alpha) * rule_based_embeddings
+ )
+
+ return hybrid_embeddings
+
+ def generate_psycholinguistic_alignment_matrix(
+ self,
+ texts: List[str],
+ seq_len: int,
+ device: torch.device
+ ) -> torch.Tensor:
+ """
+ Generate psycholinguistic alignment matrix
+
+ Args:
+ texts: List of original texts
+ seq_len: Sequence length
+ device: Computation device
+
+ Returns:
+ Psycholinguistic alignment matrix [batch_size, seq_len, seq_len]
+ """
+ batch_size = len(texts)
+ H = torch.zeros((batch_size, seq_len, seq_len), device=device)
+
+ for i, text in enumerate(texts):
+ try:
+ # Calculate importance scores for each token
+ importance_scores = self.psycholinguistic_features.compute_importance_for_text(text)
+
+ # Pad to sequence length
+ padded_scores = importance_scores + [0.5] * (seq_len - len(importance_scores))
+ padded_scores = padded_scores[:seq_len]
+
+ # Create alignment matrix
+ scores_tensor = torch.tensor(padded_scores, device=device)
+ # Use outer product to create matrix, emphasizing relationships between important tokens
+ H[i] = torch.outer(scores_tensor, scores_tensor)
+ except Exception as e:
+ logger.error(f"Error generating alignment matrix for text {i}: {str(e)}")
+ # Use default values in case of error
+ H[i] = torch.eye(seq_len, device=device) * 0.5
+
+ return H
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/config.json b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/config.json
new file mode 100644
index 0000000000000000000000000000000000000000..9a89734a4d42695e1ec83f540c9ef79041400897
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/config.json
@@ -0,0 +1,23 @@
+{
+ "max_seq_len": 50,
+ "epochs": 3,
+ "batch_size": 32,
+ "learning_rate": 2e-05,
+ "patience": 1,
+ "max_grad_norm": 10.0,
+ "warmup_ratio": 0.1,
+ "model_path": "/fs-computility/MA4Tool/shared/MA4Tool/hug_ckpts/BERT_ckpt",
+ "num_labels": 2,
+ "if_save_model": true,
+ "out_dir": "run_1",
+ "use_hybrid_augmentation": true,
+ "sigma": 0.1,
+ "alpha": 0.5,
+ "gamma": 0.1,
+ "evaluate_adversarial": true,
+ "adversarial_types": [
+ "sarcasm",
+ "negation",
+ "polysemy"
+ ]
+}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/final_info.json b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..fb5c5a35f5d3315dba7f2d3ad4569c848dad259a
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/final_info.json
@@ -0,0 +1,9 @@
+{
+ "sentiment": {
+ "means": {
+ "best_acc": 0.9346512904997254,
+ "best_f1": 0.934620573857732,
+ "best_auc": 0.9836853202864146
+ }
+ }
+}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_1.json b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_1.json
new file mode 100644
index 0000000000000000000000000000000000000000..685e1250ee2697b2612c9201c05ba1b521b9b172
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_1.json
@@ -0,0 +1 @@
+{"sarcasm": 0.5, "negation": 0.8833333333333333, "polysemy": 0.875}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_2.json b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_2.json
new file mode 100644
index 0000000000000000000000000000000000000000..c3dfd962b3eb5a3962f3b89e030b1249f85e728a
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_2.json
@@ -0,0 +1 @@
+{"sarcasm": 0.5, "negation": 0.9291666666666667, "polysemy": 0.8854166666666666}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_3.json b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_3.json
new file mode 100644
index 0000000000000000000000000000000000000000..460daf5603fd759d6b34b29b6d6206d1194de791
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/adversarial_results_epoch_3.json
@@ -0,0 +1 @@
+{"sarcasm": 0.5, "negation": 0.9333333333333333, "polysemy": 0.890625}
\ No newline at end of file
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/best.pth.tar b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/best.pth.tar
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--- /dev/null
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@@ -0,0 +1,3 @@
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+oid sha256:67afe905b8fd06ae38035e639b627a1e6a9452861ec10a6913862848d465388f
+size 1309283935
diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_1.csv b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_1.csv
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diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_2.csv b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_2.csv
new file mode 100644
index 0000000000000000000000000000000000000000..cdf6242b1a8077cd1b9bf2e819eb35b1a1beeffc
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_2.csv
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diff --git a/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_3.csv b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_3.csv
new file mode 100644
index 0000000000000000000000000000000000000000..4d8f57a7642d0f07f74a4ca603034f5efb58d354
--- /dev/null
+++ b/examples/AutoClsSST_SST-2/Transformer-Hybrid-Augmentation-Sentiment/res/output/test_prediction_epoch_3.csv
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diff --git a/examples/AutoEAP_UMI-STARR-seq/Baseline/config/config-conv-117.json b/examples/AutoEAP_UMI-STARR-seq/Baseline/config/config-conv-117.json
new file mode 100644
index 0000000000000000000000000000000000000000..0a13266bf2ffc5298fc83fef6d088779d35f7bf3
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/Baseline/config/config-conv-117.json
@@ -0,0 +1,22 @@
+{
+ "batch_size": 64,
+ "encode": "one-hot",
+ "epochs": 100,
+ "early_stop": 20,
+ "lr": 0.001,
+ "convolution_layers": {
+ "n_layers": 4,
+ "filters": [1024, 512, 256, 128],
+ "kernel_sizes": [8, 16, 32, 64]
+ },
+ "transformer_layers": {
+ "n_layers": 0,
+ "attn_key_dim": [16, 16, 16],
+ "attn_heads": [2048, 2048, 2048]
+ },
+ "n_dense_layer": 1,
+ "dense_neurons1": 64,
+ "dropout_conv": "yes",
+ "dropout_prob": 0.4,
+ "pad": "same"
+}
diff --git a/examples/AutoEAP_UMI-STARR-seq/Baseline/experiment.py b/examples/AutoEAP_UMI-STARR-seq/Baseline/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..c5c163d3ea5b44c53dbaed814aa3933456aaf237
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/Baseline/experiment.py
@@ -0,0 +1,206 @@
+# adapted from Deepstarr colab notebook: https://colab.research.google.com/drive/1Xgak40TuxWWLh5P5ARf0-4Xo0BcRn0Gd
+
+import argparse
+import os
+import sys
+import time
+import traceback
+import sklearn
+import json
+import tensorflow as tf
+import keras
+import keras_nlp
+import keras.layers as kl
+from keras.layers import Conv1D, MaxPooling1D, AveragePooling1D
+from keras_nlp.layers import SinePositionEncoding, TransformerEncoder
+from keras.layers import BatchNormalization
+from keras.models import Sequential, Model, load_model
+from keras.optimizers import Adam
+from keras.callbacks import EarlyStopping, History, ModelCheckpoint
+import pandas as pd
+import numpy as np
+import matplotlib.pyplot as plt
+import seaborn as sns
+from scipy import stats
+from collections import Counter
+from itertools import product
+from sklearn.metrics import mean_squared_error
+
+startTime=time.time()
+import os
+os.environ["CUDA_VISIBLE_DEVICES"] = "0"
+
+def parse_arguments():
+ parser = argparse.ArgumentParser(description='DeepSTARR')
+ parser.add_argument('--config', type=str, default='config/config-conv-117.json', help='Configuration file path (default: config/config-conv-117.json)')
+ parser.add_argument('--indir', type=str, default='./DeepSTARR-Reimplementation-main/data/Sequences_activity_all.txt', help='Input data directory (default: ./DeepSTARR-Reimplementation-main/data/Sequences_activity_all.txt)')
+ parser.add_argument('--out_dir', type=str, default='output', help='Output directory (default: output)')
+ parser.add_argument('--label', type=str, default='baseline', help='Output label (default: baseline)')
+ return parser.parse_args()
+
+def LoadConfig(config):
+ with open(config, 'r') as file:
+ params = json.load(file)
+ return params
+
+def one_hot_encode(seq):
+ nucleotide_dict = {'A': [1, 0, 0, 0],
+ 'C': [0, 1, 0, 0],
+ 'G': [0, 0, 1, 0],
+ 'T': [0, 0, 0, 1],
+ 'N': [0, 0, 0, 0]}
+ return np.array([nucleotide_dict[nuc] for nuc in seq])
+
+def kmer_encode(sequence, k=3):
+ sequence = sequence.upper()
+ kmers = [sequence[i:i+k] for i in range(len(sequence) - k + 1)]
+ kmer_counts = Counter(kmers)
+ return {kmer: kmer_counts.get(kmer, 0) / len(kmers) for kmer in [''.join(p) for p in product('ACGT', repeat=k)]}
+
+def kmer_features(seq, k=3):
+ all_kmers = [''.join(p) for p in product('ACGT', repeat=k)]
+ feature_matrix = []
+ kmer_freqs = kmer_encode(seq, k)
+ feature_vector = [kmer_freqs[kmer] for kmer in all_kmers]
+ feature_matrix.append(feature_vector)
+ return np.array(feature_matrix)
+
+def prepare_input(data_set, params):
+ if params['encode'] == 'one-hot':
+ seq_matrix = np.array(data_set['Sequence'].apply(one_hot_encode).tolist()) # (number of sequences, length of sequences, nucleotides)
+ elif params['encode'] == 'k-mer':
+ seq_matrix = np.array(data_set['Sequence'].apply(kmer_features, k=3).tolist()) # (number of sequences, 1, 4^k)
+ else:
+ raise Exception ('wrong encoding method')
+
+ Y_dev = data_set.Dev_log2_enrichment
+ Y_hk = data_set.Hk_log2_enrichment
+ Y = [Y_dev, Y_hk]
+
+ return seq_matrix, Y
+
+def DeepSTARR(params):
+ if params['encode'] == 'one-hot':
+ input = kl.Input(shape=(249, 4))
+ elif params['encode'] == 'k-mer':
+ input = kl.Input(shape=(1, 64))
+
+ for i in range(params['convolution_layers']['n_layers']):
+ x = kl.Conv1D(params['convolution_layers']['filters'][i],
+ kernel_size = params['convolution_layers']['kernel_sizes'][i],
+ padding = params['pad'],
+ name=str('Conv1D_'+str(i+1)))(input)
+ x = kl.BatchNormalization()(x)
+ x = kl.Activation('relu')(x)
+ if params['encode'] == 'one-hot':
+ x = kl.MaxPooling1D(2)(x)
+
+ if params['dropout_conv'] == 'yes': x = kl.Dropout(params['dropout_prob'])(x)
+
+ # optional attention layers
+ for i in range(params['transformer_layers']['n_layers']):
+ if i == 0:
+ x = x + keras_nlp.layers.SinePositionEncoding()(x)
+ x = TransformerEncoder(intermediate_dim = params['transformer_layers']['attn_key_dim'][i],
+ num_heads = params['transformer_layers']['attn_heads'][i],
+ dropout = params['dropout_prob'])(x)
+
+ # After the convolutional layers, the output is flattened and passed through a series of fully connected/dense layers
+ # Flattening converts a multi-dimensional input (from the convolutions) into a one-dimensional array (to be connected with the fully connected layers
+ x = kl.Flatten()(x)
+
+ # Fully connected layers
+ # Each fully connected layer is followed by batch normalization, ReLU activation, and dropout
+ for i in range(params['n_dense_layer']):
+ x = kl.Dense(params['dense_neurons'+str(i+1)],
+ name=str('Dense_'+str(i+1)))(x)
+ x = kl.BatchNormalization()(x)
+ x = kl.Activation('relu')(x)
+ x = kl.Dropout(params['dropout_prob'])(x)
+
+ # Main model bottleneck
+ bottleneck = x
+
+ # heads per task (developmental and housekeeping enhancer activities)
+ # The final output layer is a pair of dense layers, one for each task (developmental and housekeeping enhancer activities), each with a single neuron and a linear activation function
+ tasks = ['Dev', 'Hk']
+ outputs = []
+ for task in tasks:
+ outputs.append(kl.Dense(1, activation='linear', name=str('Dense_' + task))(bottleneck))
+
+ # Build Keras model object
+ model = Model([input], outputs)
+ model.compile(Adam(learning_rate=params['lr']), # Adam optimizer
+ loss=['mse', 'mse'], # loss is Mean Squared Error (MSE)
+ loss_weights=[1, 1]) # in case we want to change the weights of each output. For now keep them with same weights
+
+ return model, params
+
+def train(selected_model, X_train, Y_train, X_valid, Y_valid, params):
+ my_history=selected_model.fit(X_train, Y_train,
+ validation_data=(X_valid, Y_valid),
+ batch_size=params['batch_size'],
+ epochs=params['epochs'],
+ callbacks=[EarlyStopping(patience=params['early_stop'], monitor="val_loss", restore_best_weights=True), History()])
+
+ return selected_model, my_history
+
+def summary_statistics(X, Y, set, task, main_model, main_params, out_dir):
+ pred = main_model.predict(X, batch_size=main_params['batch_size']) # predict
+ if task =="Dev":
+ i=0
+ if task =="Hk":
+ i=1
+ print(set + ' MSE ' + task + ' = ' + str("{0:0.2f}".format(mean_squared_error(Y, pred[i].squeeze()))))
+ print(set + ' PCC ' + task + ' = ' + str("{0:0.2f}".format(stats.pearsonr(Y, pred[i].squeeze())[0])))
+ print(set + ' SCC ' + task + ' = ' + str("{0:0.2f}".format(stats.spearmanr(Y, pred[i].squeeze())[0])))
+ return str("{0:0.2f}".format(stats.pearsonr(Y, pred[i].squeeze())[0]))
+
+def main(config, indir, out_dir, label):
+ data = pd.read_table(indir)
+ params = LoadConfig(config)
+
+ X_train, Y_train = prepare_input(data[data['set'] == "Train"], params)
+ X_valid, Y_valid = prepare_input(data[data['set'] == "Val"], params)
+ X_test, Y_test = prepare_input(data[data['set'] == "Test"], params)
+
+ DeepSTARR(params)[0].summary()
+ DeepSTARR(params)[1]
+ main_model, main_params = DeepSTARR(params)
+ main_model, my_history = train(main_model, X_train, Y_train, X_valid, Y_valid, main_params)
+
+ endTime=time.time()
+ seconds=endTime-startTime
+ print("Total training time:",round(seconds/60,2),"minutes")
+
+ dev_results = summary_statistics(X_test, Y_test[0], "test", "Dev", main_model, main_params, out_dir)
+ hk_results = summary_statistics(X_test, Y_test[1], "test", "Hk", main_model, main_params, out_dir)
+
+ result = {
+ "AutoDNA": {
+ "means": {
+ "PCC(Dev)": dev_results,
+ "PCC(Hk)": hk_results
+ }
+ }
+ }
+
+ with open(f"{out_dir}/final_info.json", "w") as file:
+ json.dump(result, file, indent=4)
+
+ main_model.save(out_dir + '/' + label + '.h5')
+
+if __name__ == "__main__":
+ try:
+ args = parse_arguments()
+ main(args.config, args.indir, args.out_dir, args.label)
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ if not os.path.exists(args.out_dir):
+ os.makedirs(args.out_dir)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
+
+
+
+
diff --git a/examples/AutoEAP_UMI-STARR-seq/Baseline/final_info.json b/examples/AutoEAP_UMI-STARR-seq/Baseline/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..9a9eb94b53238189536571c598fa840ddd8d0d2a
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/Baseline/final_info.json
@@ -0,0 +1,8 @@
+{
+ "AutoDNA":{
+ "means":{
+ "PCC(Dev)": 0.52,
+ "PCC(Hk)": 0.65
+ }
+ }
+}
diff --git a/examples/AutoEAP_UMI-STARR-seq/Baseline/launcher.sh b/examples/AutoEAP_UMI-STARR-seq/Baseline/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..0040212a192ca1338f9deada9a71e76cb026a55e
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/Baseline/launcher.sh
@@ -0,0 +1 @@
+python experiment.py --out_dir $1 > $1/train.log 2>&1
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/config/config-conv-117.json b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/config/config-conv-117.json
new file mode 100644
index 0000000000000000000000000000000000000000..0a13266bf2ffc5298fc83fef6d088779d35f7bf3
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/config/config-conv-117.json
@@ -0,0 +1,22 @@
+{
+ "batch_size": 64,
+ "encode": "one-hot",
+ "epochs": 100,
+ "early_stop": 20,
+ "lr": 0.001,
+ "convolution_layers": {
+ "n_layers": 4,
+ "filters": [1024, 512, 256, 128],
+ "kernel_sizes": [8, 16, 32, 64]
+ },
+ "transformer_layers": {
+ "n_layers": 0,
+ "attn_key_dim": [16, 16, 16],
+ "attn_heads": [2048, 2048, 2048]
+ },
+ "n_dense_layer": 1,
+ "dense_neurons1": 64,
+ "dropout_conv": "yes",
+ "dropout_prob": 0.4,
+ "pad": "same"
+}
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/experiment.py b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..a59e0b2a44346bec680905fa9e60d9483015c2b8
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/experiment.py
@@ -0,0 +1,241 @@
+# adapted from Deepstarr colab notebook: https://colab.research.google.com/drive/1Xgak40TuxWWLh5P5ARf0-4Xo0BcRn0Gd
+
+import argparse
+import os
+import sys
+import time
+import traceback
+import sklearn
+import json
+import tensorflow as tf
+import keras
+import keras_nlp
+import keras.layers as kl
+from keras.layers import Conv1D, MaxPooling1D, AveragePooling1D
+from keras_nlp.layers import SinePositionEncoding, TransformerEncoder
+from keras.layers import BatchNormalization
+from keras.models import Sequential, Model, load_model
+from keras.optimizers import Adam
+from keras.callbacks import EarlyStopping, History, ModelCheckpoint
+import pandas as pd
+import numpy as np
+import matplotlib.pyplot as plt
+import seaborn as sns
+from scipy import stats
+from collections import Counter
+from itertools import product
+from sklearn.metrics import mean_squared_error
+from hyenamsta_model import HyenaMSTAPlus
+
+startTime=time.time()
+import os
+os.environ["CUDA_VISIBLE_DEVICES"] = "1"
+
+def parse_arguments():
+ parser = argparse.ArgumentParser(description='DeepSTARR')
+ parser.add_argument('--config', type=str, default='config/config-conv-117.json', help='Configuration file path (default: config/config-conv-117.json)')
+ parser.add_argument('--indir', type=str, default='./DeepSTARR-Reimplementation-main/data/Sequences_activity_all.txt', help='Input data directory (default: ./DeepSTARR-Reimplementation-main/data/Sequences_activity_all.txt)')
+ parser.add_argument('--out_dir', type=str, default='output', help='Output directory (default: output)')
+ parser.add_argument('--label', type=str, default='hyenamsta_plus', help='Output label (default: hyenamsta_plus)')
+ parser.add_argument('--model_type', type=str, default='hyenamsta_plus', help='Model type to use: "deepstarr" or "hyenamsta_plus" (default: hyenamsta_plus)')
+ parser.add_argument('--num_motifs', type=int, default=48, help='Number of motifs for CA-MSTA (default: 48)')
+ parser.add_argument('--motif_dim', type=int, default=96, help='Dimension of motif embeddings (default: 96)')
+ parser.add_argument('--ca_msta_heads', type=int, default=8, help='Number of attention heads in CA-MSTA (default: 8)')
+ parser.add_argument('--l2_reg', type=float, default=1e-6, help='L2 regularization strength (default: 1e-6)')
+ return parser.parse_args()
+
+def LoadConfig(config, args):
+ with open(config, 'r') as file:
+ params = json.load(file)
+
+ # Add HyenaMSTA+ specific parameters
+ params['model_type'] = args.model_type
+ params['num_motifs'] = args.num_motifs
+ params['motif_dim'] = args.motif_dim
+ params['ca_msta_heads'] = args.ca_msta_heads
+ params['l2_reg'] = args.l2_reg
+
+ return params
+
+def one_hot_encode(seq):
+ nucleotide_dict = {'A': [1, 0, 0, 0],
+ 'C': [0, 1, 0, 0],
+ 'G': [0, 0, 1, 0],
+ 'T': [0, 0, 0, 1],
+ 'N': [0, 0, 0, 0]}
+ return np.array([nucleotide_dict[nuc] for nuc in seq])
+
+def kmer_encode(sequence, k=3):
+ sequence = sequence.upper()
+ kmers = [sequence[i:i+k] for i in range(len(sequence) - k + 1)]
+ kmer_counts = Counter(kmers)
+ return {kmer: kmer_counts.get(kmer, 0) / len(kmers) for kmer in [''.join(p) for p in product('ACGT', repeat=k)]}
+
+def kmer_features(seq, k=3):
+ all_kmers = [''.join(p) for p in product('ACGT', repeat=k)]
+ feature_matrix = []
+ kmer_freqs = kmer_encode(seq, k)
+ feature_vector = [kmer_freqs[kmer] for kmer in all_kmers]
+ feature_matrix.append(feature_vector)
+ return np.array(feature_matrix)
+
+def prepare_input(data_set, params):
+ if params['encode'] == 'one-hot':
+ seq_matrix = np.array(data_set['Sequence'].apply(one_hot_encode).tolist()) # (number of sequences, length of sequences, nucleotides)
+ elif params['encode'] == 'k-mer':
+ seq_matrix = np.array(data_set['Sequence'].apply(kmer_features, k=3).tolist()) # (number of sequences, 1, 4^k)
+ else:
+ raise Exception ('wrong encoding method')
+
+ Y_dev = data_set.Dev_log2_enrichment
+ Y_hk = data_set.Hk_log2_enrichment
+ Y = [Y_dev, Y_hk]
+
+ return seq_matrix, Y
+
+def DeepSTARR(params):
+ if params['encode'] == 'one-hot':
+ input = kl.Input(shape=(249, 4))
+ elif params['encode'] == 'k-mer':
+ input = kl.Input(shape=(1, 64))
+
+ for i in range(params['convolution_layers']['n_layers']):
+ x = kl.Conv1D(params['convolution_layers']['filters'][i],
+ kernel_size = params['convolution_layers']['kernel_sizes'][i],
+ padding = params['pad'],
+ name=str('Conv1D_'+str(i+1)))(input)
+ x = kl.BatchNormalization()(x)
+ x = kl.Activation('relu')(x)
+ if params['encode'] == 'one-hot':
+ x = kl.MaxPooling1D(2)(x)
+
+ if params['dropout_conv'] == 'yes': x = kl.Dropout(params['dropout_prob'])(x)
+
+ # optional attention layers
+ for i in range(params['transformer_layers']['n_layers']):
+ if i == 0:
+ x = x + keras_nlp.layers.SinePositionEncoding()(x)
+ x = TransformerEncoder(intermediate_dim = params['transformer_layers']['attn_key_dim'][i],
+ num_heads = params['transformer_layers']['attn_heads'][i],
+ dropout = params['dropout_prob'])(x)
+
+ # After the convolutional layers, the output is flattened and passed through a series of fully connected/dense layers
+ # Flattening converts a multi-dimensional input (from the convolutions) into a one-dimensional array (to be connected with the fully connected layers
+ x = kl.Flatten()(x)
+
+ # Fully connected layers
+ # Each fully connected layer is followed by batch normalization, ReLU activation, and dropout
+ for i in range(params['n_dense_layer']):
+ x = kl.Dense(params['dense_neurons'+str(i+1)],
+ name=str('Dense_'+str(i+1)))(x)
+ x = kl.BatchNormalization()(x)
+ x = kl.Activation('relu')(x)
+ x = kl.Dropout(params['dropout_prob'])(x)
+
+ # Main model bottleneck
+ bottleneck = x
+
+ # heads per task (developmental and housekeeping enhancer activities)
+ # The final output layer is a pair of dense layers, one for each task (developmental and housekeeping enhancer activities), each with a single neuron and a linear activation function
+ tasks = ['Dev', 'Hk']
+ outputs = []
+ for task in tasks:
+ outputs.append(kl.Dense(1, activation='linear', name=str('Dense_' + task))(bottleneck))
+
+ # Build Keras model object
+ model = Model([input], outputs)
+ model.compile(Adam(learning_rate=params['lr']), # Adam optimizer
+ loss=['mse', 'mse'], # loss is Mean Squared Error (MSE)
+ loss_weights=[1, 1]) # in case we want to change the weights of each output. For now keep them with same weights
+
+ return model, params
+
+def train(selected_model, X_train, Y_train, X_valid, Y_valid, params):
+ callbacks = [
+ EarlyStopping(patience=params['early_stop'], monitor="val_loss", restore_best_weights=True),
+ History()
+ ]
+
+ # Add learning rate scheduler if enabled
+ if params.get('lr_schedule', False):
+ def lr_scheduler(epoch, lr):
+ if epoch < 20: # Longer warm-up period
+ return lr
+ else:
+ return lr * tf.math.exp(-0.03) # Gentler decay
+
+ callbacks.append(tf.keras.callbacks.LearningRateScheduler(lr_scheduler))
+
+ my_history = selected_model.fit(
+ X_train, Y_train,
+ validation_data=(X_valid, Y_valid),
+ batch_size=params['batch_size'],
+ epochs=params['epochs'],
+ callbacks=callbacks
+ )
+
+ return selected_model, my_history
+
+def summary_statistics(X, Y, set, task, main_model, main_params, out_dir):
+ pred = main_model.predict(X, batch_size=main_params['batch_size']) # predict
+ if task =="Dev":
+ i=0
+ if task =="Hk":
+ i=1
+ print(set + ' MSE ' + task + ' = ' + str("{0:0.2f}".format(mean_squared_error(Y, pred[i].squeeze()))))
+ print(set + ' PCC ' + task + ' = ' + str("{0:0.2f}".format(stats.pearsonr(Y, pred[i].squeeze())[0])))
+ print(set + ' SCC ' + task + ' = ' + str("{0:0.2f}".format(stats.spearmanr(Y, pred[i].squeeze())[0])))
+ return str("{0:0.2f}".format(stats.pearsonr(Y, pred[i].squeeze())[0]))
+
+def main(config, indir, out_dir, label, args):
+ data = pd.read_table(indir)
+ params = LoadConfig(config, args)
+
+ X_train, Y_train = prepare_input(data[data['set'] == "Train"], params)
+ X_valid, Y_valid = prepare_input(data[data['set'] == "Val"], params)
+ X_test, Y_test = prepare_input(data[data['set'] == "Test"], params)
+
+ # Select model based on model_type parameter
+ if params['model_type'] == 'deepstarr':
+ main_model, main_params = DeepSTARR(params)
+ main_model.summary()
+ else: # hyenamsta_plus
+ main_model, main_params = HyenaMSTAPlus(params)
+ main_model.summary()
+ main_model, my_history = train(main_model, X_train, Y_train, X_valid, Y_valid, main_params)
+
+ endTime=time.time()
+ seconds=endTime-startTime
+ print("Total training time:",round(seconds/60,2),"minutes")
+
+ dev_results = summary_statistics(X_test, Y_test[0], "test", "Dev", main_model, main_params, out_dir)
+ hk_results = summary_statistics(X_test, Y_test[1], "test", "Hk", main_model, main_params, out_dir)
+
+ result = {
+ "AutoDNA": {
+ "means": {
+ "PCC(Dev)": dev_results,
+ "PCC(Hk)": hk_results
+ }
+ }
+ }
+
+ with open(f"{out_dir}/final_info.json", "w") as file:
+ json.dump(result, file, indent=4)
+
+ main_model.save(out_dir + '/' + label + '.h5')
+
+if __name__ == "__main__":
+ try:
+ args = parse_arguments()
+ main(args.config, args.indir, args.out_dir, args.label, args)
+ except Exception as e:
+ print("Original error in subprocess:", flush=True)
+ if not os.path.exists(args.out_dir):
+ os.makedirs(args.out_dir)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
+
+
+
+
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/hyenamsta_model.py b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/hyenamsta_model.py
new file mode 100644
index 0000000000000000000000000000000000000000..51ae19ef8efcc5f16ca8acaeae8c4ff3c39e1be2
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/hyenamsta_model.py
@@ -0,0 +1,358 @@
+import tensorflow as tf
+import keras
+import keras.layers as kl
+from keras_nlp.layers import SinePositionEncoding, TransformerEncoder
+
+class EnhancedHyenaPlusLayer(kl.Layer):
+ """
+ Enhanced Hyena+DNA layer with multi-scale feature extraction, residual connections,
+ explicit dimension alignment, and layer normalization for improved gradient flow and stability.
+ """
+ def __init__(self, filters, kernel_size, output_dim, use_residual=True, dilation_rate=1,
+ kernel_regularizer=None, **kwargs):
+ super(EnhancedHyenaPlusLayer, self).__init__(**kwargs)
+ self.filters = filters
+ self.kernel_size = kernel_size
+ self.output_dim = output_dim
+ self.use_residual = use_residual
+ self.dilation_rate = dilation_rate
+ self.kernel_regularizer = kernel_regularizer
+
+ # Core convolution for long-range dependencies with mild regularization
+ self.conv = kl.Conv1D(filters, kernel_size, padding='same',
+ kernel_regularizer=kernel_regularizer)
+
+ # Multi-scale feature extraction with dilated convolutions
+ self.dilated_conv = kl.Conv1D(filters // 2, kernel_size,
+ padding='same',
+ dilation_rate=dilation_rate,
+ kernel_regularizer=kernel_regularizer)
+
+ # Parallel small kernel convolution for local features
+ self.local_conv = kl.Conv1D(filters // 2, 3, padding='same',
+ kernel_regularizer=kernel_regularizer)
+
+ # Batch normalization and activation
+ self.batch_norm = kl.BatchNormalization()
+ self.activation = kl.Activation('relu')
+
+ # Feature fusion layer
+ self.fusion = kl.Dense(filters, kernel_regularizer=kernel_regularizer)
+
+ # Explicit dimension alignment projection with regularization
+ self.projection = kl.Dense(output_dim, kernel_regularizer=kernel_regularizer)
+
+ # Layer normalization for stability
+ self.layer_norm = kl.LayerNormalization()
+
+ # Input projection for residual connection if dimensions don't match
+ self.input_projection = None
+ if use_residual:
+ self.input_projection = kl.Dense(output_dim, kernel_regularizer=kernel_regularizer)
+
+ def call(self, inputs, training=None):
+ # Save input for residual connection
+ residual = inputs
+
+ # Process through main convolution
+ x_main = self.conv(inputs)
+
+ # Process through dilated convolution for capturing long-range patterns
+ x_dilated = self.dilated_conv(inputs)
+
+ # Process through local convolution for capturing local patterns
+ x_local = self.local_conv(inputs)
+
+ # Concatenate multi-scale features
+ x_multi = tf.concat([x_dilated, x_local], axis=-1)
+
+ # Fuse features
+ x = self.fusion(x_multi) + x_main
+
+ x = self.batch_norm(x, training=training)
+ x = self.activation(x)
+
+ # Project to target dimension
+ x = self.projection(x)
+
+ # Add residual connection if enabled
+ if self.use_residual:
+ # Project input if needed for dimension matching
+ residual = self.input_projection(residual)
+ x = x + residual
+
+ # Apply layer normalization
+ x = self.layer_norm(x)
+
+ return x
+
+ def get_config(self):
+ config = super(EnhancedHyenaPlusLayer, self).get_config()
+ config.update({
+ 'filters': self.filters,
+ 'kernel_size': self.kernel_size,
+ 'output_dim': self.output_dim,
+ 'use_residual': self.use_residual,
+ 'dilation_rate': self.dilation_rate,
+ 'kernel_regularizer': self.kernel_regularizer
+ })
+ return config
+
+class HybridContextAwareMSTA(kl.Layer):
+ """
+ Hybrid Context-Aware Motif-Specific Transformer Attention (HCA-MSTA) module
+ with enhanced biological interpretability and selective motif attention.
+ Combines the strengths of previous approaches with improved positional encoding.
+ """
+ def __init__(self, num_motifs, motif_dim, num_heads=4, dropout_rate=0.1,
+ kernel_regularizer=None, activity_regularizer=None, **kwargs):
+ super(HybridContextAwareMSTA, self).__init__(**kwargs)
+ self.num_motifs = num_motifs
+ self.motif_dim = motif_dim
+ self.num_heads = num_heads
+ self.dropout_rate = dropout_rate
+ self.kernel_regularizer = kernel_regularizer
+ self.activity_regularizer = activity_regularizer
+
+ # Motif embeddings with mild regularization
+ self.motif_embeddings = self.add_weight(
+ shape=(num_motifs, motif_dim),
+ initializer='glorot_uniform',
+ regularizer=activity_regularizer,
+ trainable=True,
+ name='motif_embeddings'
+ )
+
+ # Positional encoding for motifs
+ self.motif_position_encoding = self.add_weight(
+ shape=(num_motifs, motif_dim),
+ initializer='glorot_uniform',
+ trainable=True,
+ name='motif_position_encoding'
+ )
+
+ # Biological prior weights for motifs (importance weights)
+ self.motif_importance = self.add_weight(
+ shape=(num_motifs, 1),
+ initializer='ones',
+ regularizer=activity_regularizer,
+ trainable=True,
+ name='motif_importance'
+ )
+
+ # Attention mechanism components with regularization
+ self.query_dense = kl.Dense(motif_dim, kernel_regularizer=kernel_regularizer)
+ self.key_dense = kl.Dense(motif_dim, kernel_regularizer=kernel_regularizer)
+ self.value_dense = kl.Dense(motif_dim, kernel_regularizer=kernel_regularizer)
+
+ # Multi-head attention
+ self.attention = kl.MultiHeadAttention(
+ num_heads=num_heads,
+ key_dim=motif_dim // num_heads,
+ dropout=dropout_rate
+ )
+
+ # Gating mechanism
+ self.gate_dense = kl.Dense(motif_dim, activation='sigmoid',
+ kernel_regularizer=kernel_regularizer)
+
+ # Output projection
+ self.output_dense = kl.Dense(motif_dim, kernel_regularizer=kernel_regularizer)
+ self.dropout = kl.Dropout(dropout_rate)
+ self.layer_norm = kl.LayerNormalization()
+
+ # Feed-forward network for feature enhancement
+ self.ffn_dense1 = kl.Dense(motif_dim * 2, activation='relu',
+ kernel_regularizer=kernel_regularizer)
+ self.ffn_dense2 = kl.Dense(motif_dim, kernel_regularizer=kernel_regularizer)
+ self.ffn_layer_norm = kl.LayerNormalization()
+ self.ffn_dropout = kl.Dropout(dropout_rate)
+
+ def positional_masking(self, sequence_embeddings, motif_embeddings):
+ """
+ Generate hybrid positional masking based on sequence and motif relevance
+ with improved biological context awareness and motif importance weighting.
+ Combines inverse distance and Gaussian approaches for better biological relevance.
+ """
+ # Calculate similarity between sequence embeddings and motif embeddings
+ similarity = tf.matmul(sequence_embeddings, tf.transpose(motif_embeddings, [0, 2, 1]))
+
+ # Scale similarity scores for numerical stability
+ scaled_similarity = similarity / tf.sqrt(tf.cast(self.motif_dim, tf.float32))
+
+ # Apply softmax to get attention-like weights
+ attention_weights = tf.nn.softmax(scaled_similarity, axis=-1)
+
+ # Calculate position-aware weights with hybrid approach
+ seq_length = tf.shape(sequence_embeddings)[1]
+ motif_length = tf.shape(motif_embeddings)[1]
+
+ # Create position indices
+ position_indices = tf.range(seq_length)[:, tf.newaxis] - tf.range(motif_length)[tf.newaxis, :]
+ position_indices_float = tf.cast(position_indices, tf.float32)
+
+ # Inverse distance weighting (for local context)
+ inverse_weights = 1.0 / (1.0 + tf.abs(position_indices_float))
+
+ # Gaussian weighting (for smooth transitions)
+ gaussian_weights = tf.exp(-0.5 * tf.square(position_indices_float / 8.0)) # Gaussian with σ=8
+
+ # Combine both weighting schemes for a hybrid approach
+ # This captures both sharp local context and smooth transitions
+ position_weights = 0.5 * inverse_weights + 0.5 * gaussian_weights
+ position_weights = tf.expand_dims(position_weights, 0) # Add batch dimension
+
+ # Apply motif importance weighting with temperature scaling for sharper focus
+ motif_weights = tf.nn.softmax(self.motif_importance * 1.5, axis=0) # Temperature scaling
+ motif_weights = tf.expand_dims(tf.expand_dims(motif_weights, 0), 1) # [1, 1, num_motifs, 1]
+
+ # Combine attention weights with position weights and motif importance
+ combined_weights = attention_weights * position_weights * tf.squeeze(motif_weights, -1)
+
+ return combined_weights
+
+ def call(self, inputs, training=None):
+ # Add positional encoding to motif embeddings
+ batch_size = tf.shape(inputs)[0]
+
+ # Expand motif embeddings and position encodings to batch dimension
+ motifs = tf.tile(tf.expand_dims(self.motif_embeddings, 0), [batch_size, 1, 1])
+ pos_encoding = tf.tile(tf.expand_dims(self.motif_position_encoding, 0), [batch_size, 1, 1])
+
+ # Add positional encoding to motifs
+ motifs_with_pos = motifs + pos_encoding
+
+ # Prepare query from input sequence embeddings
+ query = self.query_dense(inputs)
+
+ # Prepare key and value from motifs with positional encoding
+ key = self.key_dense(motifs_with_pos)
+ value = self.value_dense(motifs_with_pos)
+
+ # Generate positional masking
+ pos_mask = self.positional_masking(query, motifs_with_pos)
+
+ # Apply attention with positional masking
+ attention_output = self.attention(
+ query=query,
+ key=key,
+ value=value,
+ attention_mask=pos_mask,
+ training=training
+ )
+
+ # Apply gating mechanism to selectively focus on relevant features
+ gate = self.gate_dense(inputs)
+ gated_attention = gate * attention_output
+
+ # Process through output projection with residual connection
+ output = self.output_dense(gated_attention)
+ output = self.dropout(output, training=training)
+ output = self.layer_norm(output + inputs) # Residual connection
+
+ # Apply feed-forward network with residual connection
+ ffn_output = self.ffn_dense1(output)
+ ffn_output = self.ffn_dense2(ffn_output)
+ ffn_output = self.ffn_dropout(ffn_output, training=training)
+ final_output = self.ffn_layer_norm(output + ffn_output) # Residual connection
+
+ return final_output
+
+ def get_config(self):
+ config = super(HybridContextAwareMSTA, self).get_config()
+ config.update({
+ 'num_motifs': self.num_motifs,
+ 'motif_dim': self.motif_dim,
+ 'num_heads': self.num_heads,
+ 'dropout_rate': self.dropout_rate,
+ 'kernel_regularizer': self.kernel_regularizer,
+ 'activity_regularizer': self.activity_regularizer
+ })
+ return config
+
+def HyenaMSTAPlus(params):
+ """
+ Enhanced HyenaMSTA+ model for enhancer activity prediction with multi-scale feature
+ extraction, hybrid attention mechanism, and improved biological context modeling.
+ """
+ if params['encode'] == 'one-hot':
+ input_layer = kl.Input(shape=(249, 4))
+ elif params['encode'] == 'k-mer':
+ input_layer = kl.Input(shape=(1, 64))
+
+ # Regularization settings - milder than previous run
+ l2_reg = params.get('l2_reg', 1e-6)
+ kernel_regularizer = tf.keras.regularizers.l2(l2_reg)
+ activity_regularizer = tf.keras.regularizers.l1(l2_reg/20)
+
+ # Hyena+DNA processing
+ x = input_layer
+ hyena_layers = []
+
+ # Number of motifs and embedding dimension - optimized based on previous runs
+ num_motifs = params.get('num_motifs', 48) # Adjusted to optimal value from Run 2
+ motif_dim = params.get('motif_dim', 96) # Adjusted to optimal value from Run 2
+
+ # Apply Enhanced Hyena+DNA layers with increasing dilation rates
+ for i in range(params['convolution_layers']['n_layers']):
+ # Use increasing dilation rates for broader receptive field
+ dilation_rate = 2**min(i, 2) # 1, 2, 4 (capped at 4 to avoid excessive sparsity)
+
+ hyena_layer = EnhancedHyenaPlusLayer(
+ filters=params['convolution_layers']['filters'][i],
+ kernel_size=params['convolution_layers']['kernel_sizes'][i],
+ output_dim=motif_dim,
+ dilation_rate=dilation_rate,
+ kernel_regularizer=kernel_regularizer,
+ name=f'EnhancedHyenaPlus_{i+1}'
+ )
+ x = hyena_layer(x)
+ hyena_layers.append(x)
+
+ if params['encode'] == 'one-hot':
+ x = kl.MaxPooling1D(2)(x)
+
+ if params['dropout_conv'] == 'yes':
+ x = kl.Dropout(params['dropout_prob'])(x)
+
+ # Hybrid Context-Aware MSTA processing
+ ca_msta = HybridContextAwareMSTA(
+ num_motifs=num_motifs,
+ motif_dim=motif_dim,
+ num_heads=params.get('ca_msta_heads', 8),
+ dropout_rate=params['dropout_prob'],
+ kernel_regularizer=kernel_regularizer,
+ activity_regularizer=activity_regularizer
+ )
+
+ x = ca_msta(x)
+
+ # Flatten and dense layers
+ x = kl.Flatten()(x)
+
+ # Fully connected layers
+ for i in range(params['n_dense_layer']):
+ x = kl.Dense(params['dense_neurons'+str(i+1)],
+ name=str('Dense_'+str(i+1)))(x)
+ x = kl.BatchNormalization()(x)
+ x = kl.Activation('relu')(x)
+ x = kl.Dropout(params['dropout_prob'])(x)
+
+ # Main model bottleneck
+ bottleneck = x
+
+ # Heads per task (developmental and housekeeping enhancer activities)
+ tasks = ['Dev', 'Hk']
+ outputs = []
+ for task in tasks:
+ outputs.append(kl.Dense(1, activation='linear', name=str('Dense_' + task))(bottleneck))
+
+ # Build Keras model
+ model = keras.models.Model([input_layer], outputs)
+ model.compile(
+ keras.optimizers.Adam(learning_rate=params['lr']),
+ loss=['mse', 'mse'],
+ loss_weights=[1, 1]
+ )
+
+ return model, params
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/idea.json b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/idea.json
new file mode 100644
index 0000000000000000000000000000000000000000..07c3a3b8de8b0b0d526e7a7e8138b53b8002afe5
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/idea.json
@@ -0,0 +1,7 @@
+{
+ "name": "HyenaMSTA+",
+ "title": "Enhanced Hybrid Genomic Enhancer Activity Model with Context-Aware Hyena+DNA and Improved Biological-Motif Transformer Attention",
+ "description": "The refined model, HyenaMSTA+, introduces two major enhancements to its architecture for predicting enhancer activity from DNA sequences. First, it improves the contextual modeling of genomic sequences by employing a modified version of HyenaDNA, termed Hyena+DNA, which includes explicit embedding dimensional alignment and layer-wise normalization for robust downstream processing. Second, the Motif-Specific Transformer Attention (MSTA) module is augmented with a context-aware soft-attention mechanism that explicitly incorporates positionally-aware motif embeddings, thus improving its biological interpretability and attention clarity. These improvements directly address critiques related to the theoretical formulation, reproducibility, and implementation feasibility of the hybrid model, while leveraging insights from the reviewed literature.",
+ "statement": "The novelty of HyenaMSTA+ lies in the integration of two advancements: (1) Hyena+DNA, a contextually fortified version of HyenaDNA, which explicitly aligns embedding dimensions and introduces layer-wise normalization for smoother transitions to downstream modules; and (2) the biologically-informed Context-Aware Motif-Specific Transformer Attention (CA-MSTA), which extends the Transformer attention mechanism with positional encoding of motif regions, ensuring biologically interpretable and context-sensitive regulatory motif identification. These advancements bridge critical gaps in genomic sequence modeling by synthesizing efficient long-range dependency capturing with motif-specific attention mechanisms optimized for developmental and housekeeping enhancer activity prediction.",
+ "method": "### System Architecture Overview\nThe HyenaMSTA+ model predicts enhancer activities by processing DNA sequences through two core components:\n1. **Hyena+DNA:** A modified variant of the HyenaDNA architecture designed for enhanced contextual modeling.\n2. **Context-Aware Motif-Specific Transformer Attention (CA-MSTA):** A biologically-informed Transformer extension tailored for genomic tasks.\n\n### Key Refinements\n#### 1. Hyena+DNA\nThe Hyena+DNA component builds on the original HyenaDNA model with two critical modifications:\n- **Explicit Dimension Alignment**: Explicit projection layers ensure that the embedding dimension \\(d\\) of Hyena+DNA's outputs precisely matches the input dimensions expected by CA-MSTA. This projection is defined as:\n\\[\n\\mathbf{h}'_{\\text{Hyena}} = \\text{Projection}(\\mathbf{h}_{\\text{Hyena}}; \\mathbf{W}_{P}) = \\mathbf{h}_{\\text{Hyena}} \\mathbf{W}_{P}, \\quad \\mathbf{W}_{P} \\in \\mathbb{R}^{d_{\\text{Hyena}} \\times d}\\]\nwhere \\( \\mathbf{h}_{\\text{Hyena}} \\) is the original HyenaDNA output, and \\( \\mathbf{W}_{P} \\) is a trainable projection matrix.\n\n- **Layer-Wise Normalization:** To improve numerical stability and compatibility with downstream modules, layer normalization is applied to the embeddings across all Hyena+DNA layers:\n\\[\n\\mathbf{h}_{\\text{Norm}}^{(l)} = \\text{LayerNorm}(\\mathbf{h}^{(l)}_{\\text{Hyena}}), \\quad l = 1, 2, \\dots, L_{\\text{Hyena}}.\\]\n\n#### 2. Context-Aware Motif-Specific Transformer Attention (CA-MSTA)\nThe CA-MSTA module refines the motif-specific Transformer attention by incorporating positional encoding of motif regions and dynamic contextual weighting of motifs:\n- **Positional Encodings for Motif Embeddings:** Given \\( \\mathbf{m} \\in \\mathbb{R}^{M \\times d}\\) (motif embeddings), a learned positional encoding \\( \\mathbf{P}_{\\text{motifs}} \\in \\mathbb{R}^{M \\times d} \\) is added to represent spatial relevance:\n\\[\n\\mathbf{m}' = \\mathbf{m} + \\mathbf{P}_{\\text{motifs}}.\n\\]\n\n- **Contextual Attention Scores:** The attention mechanism in CA-MSTA now dynamically incorporates sequence context, weighted by positional motif interactions:\n\\[\n\\mathbf{A} = \\text{softmax}\\left( \\frac{\\mathbf{h}'_{\\text{Hyena}} \\mathbf{W}_{Q} \\left( \\mathbf{m}' \\mathbf{W}_{K} \\right)^T + \\mathbf{p}}{\\sqrt{d}} \\right), \\quad \\mathbf{p} = \\text{PositionalMasking}(\\mathbf{h}'_{\\text{Hyena}}, \\mathbf{m}').\\]\nHere, \\( \\mathbf{W}_{Q}, \\mathbf{W}_{K}, \\mathbf{W}_{V} \\) are trainable weight matrices, and \\( \\mathbf{p} \\) adjusts attention weights dynamically based on motif relevance.\n\n- **Final Contextual Aggregation:** Contextualized embeddings \\( \\mathbf{h}_{\\text{CA-MSTA}} \\) are computed as:\n\\[\n\\mathbf{h}_{\\text{CA-MSTA}} = \\mathbf{A}(\\mathbf{m}' \\mathbf{W}_{V}).\n\\]\n\n#### 3. Prediction Module\nThe aggregated embeddings from CA-MSTA are flattened and passed through separate dense layers for developmental and housekeeping enhancer predictions:\n\\[\n\\hat{y}_{\\text{dev}} = \\text{Dense}(\\text{Flatten}(\\mathbf{h}_{\\text{CA-MSTA}})), \\quad \\hat{y}_{\\text{hk}} = \\text{Dense}(\\text{Flatten}(\\mathbf{h}_{\\text{CA-MSTA}})).\n\\]\n\n### Enhanced Pseudocode\n```plaintext\nInput: DNA sequence \\( \\mathbf{x} \\), parameters \\( \\theta_{\\text{Hyena+DNA}}, \\theta_{\\text{CA-MSTA}}, \\theta_{\\text{Dense}} \\).\nOutput: Enhancer activities \\( \\hat{y}_{\\text{dev}}, \\hat{y}_{\\text{hk}} \\).\n\n1. Encode sequence: \\( \\mathbf{x} \\leftarrow \\text{OneHot} ( \\mathbf{x} ) \\).\n2. Hyena+DNA Processing:\n a. Capture long-range interactions: \\( \\mathbf{h}_{\\text{Hyena}} \\leftarrow f_{\\text{HyenaDNA}}(\\mathbf{x}). \\)\n b. Project to match downstream dimension: \\( \\mathbf{h}'_{\\text{Hyena}} \\leftarrow \\text{Projection}(\\mathbf{h}_{\\text{Hyena}}). \\)\n c. Aggregate normalized layers: \\( \\mathbf{h}_{\\text{Norm}} \\leftarrow \\text{LayerNorm}(\\mathbf{h}'_{\\text{Hyena}}). \\)\n3. CA-MSTA Processing:\n a. Add positional encoding to motifs: \\( \\mathbf{m}' \\leftarrow \\mathbf{m} + \\mathbf{P}_{\\text{motifs}}. \\)\n b. Compute context-aware attention: \\( \\mathbf{A} \\leftarrow \\text{Softmax}(\\text{Score}). \\)\n c. Aggregate context: \\( \\mathbf{h}_{\\text{CA-MSTA}} \\leftarrow \\mathbf{A}(\\mathbf{m}' \\mathbf{W}_{V}). \\)\n4. Predict enhancer activities:\n a. Developmental enhancer: \\( \\hat{y}_{\\text{dev}} \\leftarrow \\text{Dense}(\\text{Flatten}(\\mathbf{h}_{\\text{CA-MSTA}})). \\)\n b. Housekeeping enhancer: \\( \\hat{y}_{\\text{hk}} \\leftarrow \\text{Dense}(\\text{Flatten}(\\mathbf{h}_{\\text{CA-MSTA}})). \\).\n```\n\n### Addressed Critiques\n- **Mathematical Formulation (Critique 1):** Dimensions, normalization steps, and projection layers are explicitly defined to ensure seamless integration.\n- **Reproducibility (Critique 9):** Detailed parameter initialization and module flow ensure end-to-end implementation feasibility.\n- **Biological Interpretability (Critique 8):** Motif embedding updates with positional context improve interpretability and align with genomic relevance research.\n\n### Theoretical Contributions\n1. Enhanced stability and efficiency for long-range genomic modeling by improving Hyena+DNA with layer normalization and explicit embedding projection.\n2. Improved biological plausibility and fine-tuning flexibility with the addition of positional encodings in motif-specific Transformer attention mechanisms, boosting scientific insights on enhancer activity prediction."
+}
\ No newline at end of file
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/launcher.sh b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..0040212a192ca1338f9deada9a71e76cb026a55e
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/launcher.sh
@@ -0,0 +1 @@
+python experiment.py --out_dir $1 > $1/train.log 2>&1
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/res/final_info.json b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/res/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..37804db873c00896818004bb1f269a37dd253e09
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/res/final_info.json
@@ -0,0 +1,8 @@
+{
+ "AutoDNA": {
+ "means": {
+ "PCC(Dev)": "0.71",
+ "PCC(Hk)": "0.79"
+ }
+ }
+}
\ No newline at end of file
diff --git a/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/res/hyenamsta_plus.h5 b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/res/hyenamsta_plus.h5
new file mode 100644
index 0000000000000000000000000000000000000000..00bead1ad5ff9a637d8076f27774c5f5a92e664a
--- /dev/null
+++ b/examples/AutoEAP_UMI-STARR-seq/HyenaMSTA+/res/hyenamsta_plus.h5
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fe47b799611fea36cddef48e669a7568e981c0098a7c3cc46e4ca43d3da422e1
+size 67015544
diff --git a/examples/AutoMolecule3D_MD17/Baseline/examples/ViSNet-MD17.yml b/examples/AutoMolecule3D_MD17/Baseline/examples/ViSNet-MD17.yml
new file mode 100644
index 0000000000000000000000000000000000000000..8bc302c00ddf199d30a26e94149c2c23b2c37d0f
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/examples/ViSNet-MD17.yml
@@ -0,0 +1,71 @@
+load_model: null
+
+# training settings
+num_epochs: 1000
+lr_warmup_steps: 1000
+lr: 0.0004
+lr_patience: 30
+lr_min: 1.e-07
+lr_factor: 0.8
+weight_decay: 0.0
+early_stopping_patience: 600
+loss_type: MSE
+loss_scale_y: 0.05
+loss_scale_dy: 1.0
+energy_weight: 0.05
+force_weight: 0.95
+
+# dataset specific
+dataset: MD17
+dataset_arg: aspirin
+dataset_root: /path/to/data
+derivative: true
+split_mode: null
+
+# dataloader specific
+reload: 0
+batch_size: 4
+inference_batch_size: 16
+standardize: true
+splits: null
+train_size: 950
+val_size: 50
+test_size: null
+num_workers: 12
+
+# model architecture specific
+model: ViSNetBlock
+output_model: Scalar
+prior_model: null
+
+# architectural specific
+embedding_dimension: 256
+num_layers: 9
+num_rbf: 32
+activation: silu
+rbf_type: expnorm
+trainable_rbf: false
+attn_activation: silu
+num_heads: 8
+cutoff: 5.0
+max_z: 100
+max_num_neighbors: 32
+reduce_op: add
+lmax: 2
+vecnorm_type: none
+trainable_vecnorm: false
+vertex_type: None
+
+# other specific
+ngpus: -1
+num_nodes: 1
+precision: 32
+log_dir: aspirin_log
+task: train
+seed: 1
+distributed_backend: ddp
+redirect: false
+accelerator: gpu
+test_interval: 1500
+save_interval: 1
+out_dir: run_0
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/experiment.py b/examples/AutoMolecule3D_MD17/Baseline/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..f661d3e356525064516642c1402e02c083ab2210
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/experiment.py
@@ -0,0 +1,1001 @@
+import argparse
+import logging
+import os
+import sys
+import json
+import re
+import numpy as np
+import pytorch_lightning as pl
+import torch
+import torch.nn as nn
+from torch import Tensor
+from torch.autograd import grad
+from torch_geometric.data import Data
+from torch_geometric.nn import MessagePassing
+from torch_scatter import scatter
+from torch.nn.functional import l1_loss, mse_loss
+from torch.optim import AdamW
+from torch.optim.lr_scheduler import ReduceLROnPlateau
+
+from pytorch_lightning.callbacks import EarlyStopping
+from pytorch_lightning.callbacks.model_checkpoint import ModelCheckpoint
+from pytorch_lightning.loggers import CSVLogger, TensorBoardLogger
+from pytorch_lightning.strategies import DDPStrategy
+from pytorch_lightning.utilities import rank_zero_warn
+from pytorch_lightning import LightningModule
+
+from visnet import datasets, models, priors
+from visnet.data import DataModule
+from visnet.models import output_modules
+from visnet.utils import LoadFromCheckpoint, LoadFromFile, number, save_argparse
+
+from typing import Optional, Tuple , List
+from metrics import calculate_mae
+from visnet.models.utils import (
+ CosineCutoff,
+ Distance,
+ EdgeEmbedding,
+ NeighborEmbedding,
+ Sphere,
+ VecLayerNorm,
+ act_class_mapping,
+ rbf_class_mapping,
+ ExpNormalSmearing,
+ GaussianSmearing
+)
+
+"""
+Models
+"""
+class ViSNetBlock(nn.Module):
+
+ def __init__(
+ self,
+ lmax=2,
+ vecnorm_type='none',
+ trainable_vecnorm=False,
+ num_heads=8,
+ num_layers=9,
+ hidden_channels=256,
+ num_rbf=32,
+ rbf_type="expnorm",
+ trainable_rbf=False,
+ activation="silu",
+ attn_activation="silu",
+ max_z=100,
+ cutoff=5.0,
+ max_num_neighbors=32,
+ vertex_type="Edge",
+ ):
+ super(ViSNetBlock, self).__init__()
+ self.lmax = lmax
+ self.vecnorm_type = vecnorm_type
+ self.trainable_vecnorm = trainable_vecnorm
+ self.num_heads = num_heads
+ self.num_layers = num_layers
+ self.hidden_channels = hidden_channels
+ self.num_rbf = num_rbf
+ self.rbf_type = rbf_type
+ self.trainable_rbf = trainable_rbf
+ self.activation = activation
+ self.attn_activation = attn_activation
+ self.max_z = max_z
+ self.cutoff = cutoff
+ self.max_num_neighbors = max_num_neighbors
+
+ self.embedding = nn.Embedding(max_z, hidden_channels)
+ self.distance = Distance(cutoff, max_num_neighbors=max_num_neighbors, loop=True)
+ self.sphere = Sphere(l=lmax)
+ self.distance_expansion = rbf_class_mapping[rbf_type](cutoff, num_rbf, trainable_rbf)
+ self.neighbor_embedding = NeighborEmbedding(hidden_channels, num_rbf, cutoff, max_z).jittable()
+ self.edge_embedding = EdgeEmbedding(num_rbf, hidden_channels).jittable()
+
+ self.vis_mp_layers = nn.ModuleList()
+ vis_mp_kwargs = dict(
+ num_heads=num_heads,
+ hidden_channels=hidden_channels,
+ activation=activation,
+ attn_activation=attn_activation,
+ cutoff=cutoff,
+ vecnorm_type=vecnorm_type,
+ trainable_vecnorm=trainable_vecnorm
+ )
+ vis_mp_class = VIS_MP_MAP.get(vertex_type, ViS_MP)
+ for _ in range(num_layers - 1):
+ layer = vis_mp_class(last_layer=False, **vis_mp_kwargs).jittable()
+ self.vis_mp_layers.append(layer)
+ self.vis_mp_layers.append(vis_mp_class(last_layer=True, **vis_mp_kwargs).jittable())
+
+ self.out_norm = nn.LayerNorm(hidden_channels)
+ self.vec_out_norm = VecLayerNorm(hidden_channels, trainable=trainable_vecnorm, norm_type=vecnorm_type)
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ self.embedding.reset_parameters()
+ self.distance_expansion.reset_parameters()
+ self.neighbor_embedding.reset_parameters()
+ self.edge_embedding.reset_parameters()
+ for layer in self.vis_mp_layers:
+ layer.reset_parameters()
+ self.out_norm.reset_parameters()
+ self.vec_out_norm.reset_parameters()
+
+ def forward(self, data: Data) -> Tuple[Tensor, Tensor]:
+
+ z, pos, batch = data.z, data.pos, data.batch
+
+ # Embedding Layers
+ x = self.embedding(z)
+ edge_index, edge_weight, edge_vec = self.distance(pos, batch)
+ edge_attr = self.distance_expansion(edge_weight)
+ mask = edge_index[0] != edge_index[1]
+ edge_vec[mask] = edge_vec[mask] / torch.norm(edge_vec[mask], dim=1).unsqueeze(1)
+ edge_vec = self.sphere(edge_vec)
+ x = self.neighbor_embedding(z, x, edge_index, edge_weight, edge_attr)
+ vec = torch.zeros(x.size(0), ((self.lmax + 1) ** 2) - 1, x.size(1), device=x.device)
+ edge_attr = self.edge_embedding(edge_index, edge_attr, x)
+
+ # ViS-MP Layers
+ for attn in self.vis_mp_layers[:-1]:
+ dx, dvec, dedge_attr = attn(x, vec, edge_index, edge_weight, edge_attr, edge_vec)
+ x = x + dx
+ vec = vec + dvec
+ edge_attr = edge_attr + dedge_attr
+
+ dx, dvec, _ = self.vis_mp_layers[-1](x, vec, edge_index, edge_weight, edge_attr, edge_vec)
+ x = x + dx
+ vec = vec + dvec
+
+ x = self.out_norm(x)
+ vec = self.vec_out_norm(vec)
+
+ return x, vec
+
+class ViS_MP(MessagePassing):
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False,
+ ):
+ super(ViS_MP, self).__init__(aggr="add", node_dim=0)
+ assert hidden_channels % num_heads == 0, (
+ f"The number of hidden channels ({hidden_channels}) "
+ f"must be evenly divisible by the number of "
+ f"attention heads ({num_heads})"
+ )
+
+ self.num_heads = num_heads
+ self.hidden_channels = hidden_channels
+ self.head_dim = hidden_channels // num_heads
+ self.last_layer = last_layer
+
+ self.layernorm = nn.LayerNorm(hidden_channels)
+ self.vec_layernorm = VecLayerNorm(hidden_channels, trainable=trainable_vecnorm, norm_type=vecnorm_type)
+
+ self.act = act_class_mapping[activation]()
+ self.attn_activation = act_class_mapping[attn_activation]()
+
+ self.cutoff = CosineCutoff(cutoff)
+
+ self.vec_proj = nn.Linear(hidden_channels, hidden_channels * 3, bias=False)
+
+ self.q_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.k_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.v_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.dk_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.dv_proj = nn.Linear(hidden_channels, hidden_channels)
+
+ self.s_proj = nn.Linear(hidden_channels, hidden_channels * 2)
+ if not self.last_layer:
+ self.f_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.w_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.w_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ self.o_proj = nn.Linear(hidden_channels, hidden_channels * 3)
+
+ self.reset_parameters()
+
+ @staticmethod
+ def vector_rejection(vec, d_ij):
+ vec_proj = (vec * d_ij.unsqueeze(2)).sum(dim=1, keepdim=True)
+ return vec - vec_proj * d_ij.unsqueeze(2)
+
+ def reset_parameters(self):
+ self.layernorm.reset_parameters()
+ self.vec_layernorm.reset_parameters()
+ nn.init.xavier_uniform_(self.q_proj.weight)
+ self.q_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.k_proj.weight)
+ self.k_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.v_proj.weight)
+ self.v_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.o_proj.weight)
+ self.o_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.s_proj.weight)
+ self.s_proj.bias.data.fill_(0)
+
+ if not self.last_layer:
+ nn.init.xavier_uniform_(self.f_proj.weight)
+ self.f_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.w_src_proj.weight)
+ nn.init.xavier_uniform_(self.w_trg_proj.weight)
+
+ nn.init.xavier_uniform_(self.vec_proj.weight)
+ nn.init.xavier_uniform_(self.dk_proj.weight)
+ self.dk_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.dv_proj.weight)
+ self.dv_proj.bias.data.fill_(0)
+
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # propagate_type: (q: Tensor, k: Tensor, v: Tensor, dk: Tensor, dv: Tensor, vec: Tensor, r_ij: Tensor, d_ij: Tensor)
+ x, vec_out = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ size=None,
+ )
+
+ o1, o2, o3 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + o3
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+ if not self.last_layer:
+ # edge_updater_type: (vec: Tensor, d_ij: Tensor, f_ij: Tensor)
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+ def message(self, q_i, k_j, v_j, vec_j, dk, dv, r_ij, d_ij):
+
+ attn = (q_i * k_j * dk).sum(dim=-1)
+ attn = self.attn_activation(attn) * self.cutoff(r_ij).unsqueeze(1)
+
+ v_j = v_j * dv
+ v_j = (v_j * attn.unsqueeze(2)).view(-1, self.hidden_channels)
+
+ s1, s2 = torch.split(self.act(self.s_proj(v_j)), self.hidden_channels, dim=1)
+ vec_j = vec_j * s1.unsqueeze(1) + s2.unsqueeze(1) * d_ij.unsqueeze(2)
+
+ return v_j, vec_j
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+ df_ij = self.act(self.f_proj(f_ij)) * w_dot
+ return df_ij
+
+ def aggregate(
+ self,
+ features: Tuple[torch.Tensor, torch.Tensor],
+ index: torch.Tensor,
+ ptr: Optional[torch.Tensor],
+ dim_size: Optional[int],
+ ) -> Tuple[torch.Tensor, torch.Tensor]:
+ x, vec = features
+ x = scatter(x, index, dim=self.node_dim, dim_size=dim_size)
+ vec = scatter(vec, index, dim=self.node_dim, dim_size=dim_size)
+ return x, vec
+
+ def update(self, inputs: Tuple[torch.Tensor, torch.Tensor]) -> Tuple[torch.Tensor, torch.Tensor]:
+ return inputs
+
+class ViS_MP_Vertex_Edge(ViS_MP):
+
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False
+ ):
+ super().__init__(num_heads, hidden_channels, activation, attn_activation, cutoff, vecnorm_type, trainable_vecnorm, last_layer)
+
+ if not self.last_layer:
+ self.f_proj = nn.Linear(hidden_channels, hidden_channels * 2)
+ self.t_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.t_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+
+ t1 = self.vector_rejection(self.t_trg_proj(vec_i), d_ij)
+ t2 = self.vector_rejection(self.t_src_proj(vec_i), -d_ij)
+ t_dot = (t1 * t2).sum(dim=1)
+
+ f1, f2 = torch.split(self.act(self.f_proj(f_ij)), self.hidden_channels, dim=-1)
+
+ return f1 * w_dot + f2 * t_dot
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # propagate_type: (q: Tensor, k: Tensor, v: Tensor, dk: Tensor, dv: Tensor, vec: Tensor, r_ij: Tensor, d_ij: Tensor)
+ x, vec_out = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ size=None,
+ )
+
+ o1, o2, o3 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + o3
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+ if not self.last_layer:
+ # edge_updater_type: (vec: Tensor, d_ij: Tensor, f_ij: Tensor)
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+class ViS_MP_Vertex_Node(ViS_MP):
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False,
+ ):
+ super().__init__(num_heads, hidden_channels, activation, attn_activation, cutoff, vecnorm_type, trainable_vecnorm, last_layer)
+
+ self.t_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.t_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ self.o_proj = nn.Linear(hidden_channels, hidden_channels * 4)
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # propagate_type: (q: Tensor, k: Tensor, v: Tensor, dk: Tensor, dv: Tensor, vec: Tensor, r_ij: Tensor, d_ij: Tensor)
+ x, vec_out, t_dot = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ size=None,
+ )
+
+ o1, o2, o3, o4 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + t_dot * o3 + o4
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+ if not self.last_layer:
+ # edge_updater_type: (vec: Tensor, d_ij: Tensor, f_ij: Tensor)
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+ df_ij = self.act(self.f_proj(f_ij)) * w_dot
+ return df_ij
+
+ def message(self, q_i, k_j, v_j, vec_i, vec_j, dk, dv, r_ij, d_ij):
+
+ attn = (q_i * k_j * dk).sum(dim=-1)
+ attn = self.attn_activation(attn) * self.cutoff(r_ij).unsqueeze(1)
+
+ v_j = v_j * dv
+ v_j = (v_j * attn.unsqueeze(2)).view(-1, self.hidden_channels)
+
+ t1 = self.vector_rejection(self.t_trg_proj(vec_i), d_ij)
+ t2 = self.vector_rejection(self.t_src_proj(vec_i), -d_ij)
+ t_dot = (t1 * t2).sum(dim=1)
+
+ s1, s2 = torch.split(self.act(self.s_proj(v_j)), self.hidden_channels, dim=1)
+ vec_j = vec_j * s1.unsqueeze(1) + s2.unsqueeze(1) * d_ij.unsqueeze(2)
+
+ return v_j, vec_j, t_dot
+
+ def aggregate(
+ self,
+ features: Tuple[torch.Tensor, torch.Tensor],
+ index: torch.Tensor,
+ ptr: Optional[torch.Tensor],
+ dim_size: Optional[int],
+ ) -> Tuple[torch.Tensor, torch.Tensor]:
+ x, vec, t_dot = features
+ x = scatter(x, index, dim=self.node_dim, dim_size=dim_size)
+ vec = scatter(vec, index, dim=self.node_dim, dim_size=dim_size)
+ t_dot = scatter(t_dot, index, dim=self.node_dim, dim_size=dim_size)
+ return x, vec, t_dot
+
+VIS_MP_MAP = {'Node': ViS_MP_Vertex_Node, 'Edge': ViS_MP_Vertex_Edge, 'None': ViS_MP}
+
+def create_model(args, prior_model=None, mean=None, std=None):
+ visnet_args = dict(
+ lmax=args["lmax"],
+ vecnorm_type=args["vecnorm_type"],
+ trainable_vecnorm=args["trainable_vecnorm"],
+ num_heads=args["num_heads"],
+ num_layers=args["num_layers"],
+ hidden_channels=args["embedding_dimension"],
+ num_rbf=args["num_rbf"],
+ rbf_type=args["rbf_type"],
+ trainable_rbf=args["trainable_rbf"],
+ activation=args["activation"],
+ attn_activation=args["attn_activation"],
+ max_z=args["max_z"],
+ cutoff=args["cutoff"],
+ max_num_neighbors=args["max_num_neighbors"],
+ vertex_type=args["vertex_type"],
+ )
+
+ # representation network
+ if args["model"] == "ViSNetBlock":
+ representation_model = ViSNetBlock(**visnet_args)
+ else:
+ raise ValueError(f"Unknown model {args['model']}.")
+
+ # prior model
+ if args["prior_model"] and prior_model is None:
+ assert "prior_args" in args, (
+ f"Requested prior model {args['prior_model']} but the "
+ f'arguments are lacking the key "prior_args".'
+ )
+ assert hasattr(priors, args["prior_model"]), (
+ f'Unknown prior model {args["prior_model"]}. '
+ f'Available models are {", ".join(priors.__all__)}'
+ )
+ # instantiate prior model if it was not passed to create_model (i.e. when loading a model)
+ prior_model = getattr(priors, args["prior_model"])(**args["prior_args"])
+
+ # create output network
+ output_prefix = "Equivariant"
+ output_model = getattr(output_modules, output_prefix + args["output_model"])(args["embedding_dimension"], args["activation"])
+
+ model = ViSNet(
+ representation_model,
+ output_model,
+ prior_model=prior_model,
+ reduce_op=args["reduce_op"],
+ mean=mean,
+ std=std,
+ derivative=args["derivative"],
+ )
+ return model
+
+
+def load_model(filepath, args=None, device="cpu", **kwargs):
+ ckpt = torch.load(filepath, map_location="cpu")
+ if args is None:
+ args = ckpt["hyper_parameters"]
+
+ for key, value in kwargs.items():
+ if not key in args:
+ rank_zero_warn(f"Unknown hyperparameter: {key}={value}")
+ args[key] = value
+
+ model = create_model(args)
+ state_dict = {re.sub(r"^model\.", "", k): v for k, v in ckpt["state_dict"].items()}
+ model.load_state_dict(state_dict)
+
+ return model.to(device)
+
+
+class ViSNet(nn.Module):
+ def __init__(
+ self,
+ representation_model,
+ output_model,
+ prior_model=None,
+ reduce_op="add",
+ mean=None,
+ std=None,
+ derivative=False,
+ ):
+ super(ViSNet, self).__init__()
+ self.representation_model = representation_model
+ self.output_model = output_model
+
+ self.prior_model = prior_model
+ if not output_model.allow_prior_model and prior_model is not None:
+ self.prior_model = None
+ rank_zero_warn(
+ "Prior model was given but the output model does "
+ "not allow prior models. Dropping the prior model."
+ )
+
+ self.reduce_op = reduce_op
+ self.derivative = derivative
+
+ mean = torch.scalar_tensor(0) if mean is None else mean
+ self.register_buffer("mean", mean)
+ std = torch.scalar_tensor(1) if std is None else std
+ self.register_buffer("std", std)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ self.representation_model.reset_parameters()
+ self.output_model.reset_parameters()
+ if self.prior_model is not None:
+ self.prior_model.reset_parameters()
+
+ def forward(self, data: Data) -> Tuple[Tensor, Optional[Tensor]]:
+
+ if self.derivative:
+ data.pos.requires_grad_(True)
+
+ x, v = self.representation_model(data)
+ x = self.output_model.pre_reduce(x, v, data.z, data.pos, data.batch)
+ x = x * self.std
+
+ if self.prior_model is not None:
+ x = self.prior_model(x, data.z)
+
+ out = scatter(x, data.batch, dim=0, reduce=self.reduce_op)
+ out = self.output_model.post_reduce(out)
+
+ out = out + self.mean
+
+ # compute gradients with respect to coordinates
+ if self.derivative:
+ grad_outputs: List[Optional[torch.Tensor]] = [torch.ones_like(out)]
+ dy = grad(
+ [out],
+ [data.pos],
+ grad_outputs=grad_outputs,
+ create_graph=True,
+ retain_graph=True,
+ )[0]
+ if dy is None:
+ raise RuntimeError("Autograd returned None for the force prediction.")
+ return out, -dy
+ return out, None
+
+class LNNP(LightningModule):
+ def __init__(self, hparams, prior_model=None, mean=None, std=None):
+ super(LNNP, self).__init__()
+
+ self.save_hyperparameters(hparams)
+
+ if self.hparams.load_model:
+ self.model = load_model(self.hparams.load_model, args=self.hparams)
+ else:
+ self.model = create_model(self.hparams, prior_model, mean, std)
+
+ self._reset_losses_dict()
+ self._reset_ema_dict()
+ self._reset_inference_results()
+
+ def configure_optimizers(self):
+ optimizer = AdamW(
+ self.model.parameters(),
+ lr=self.hparams.lr,
+ weight_decay=self.hparams.weight_decay,
+ )
+ scheduler = ReduceLROnPlateau(
+ optimizer,
+ "min",
+ factor=self.hparams.lr_factor,
+ patience=self.hparams.lr_patience,
+ min_lr=self.hparams.lr_min,
+ )
+ lr_scheduler = {
+ "scheduler": scheduler,
+ "monitor": "val_loss",
+ "interval": "epoch",
+ "frequency": 1,
+ }
+ return [optimizer], [lr_scheduler]
+
+ def forward(self, data):
+ return self.model(data)
+
+ def training_step(self, batch, batch_idx):
+ loss_fn = mse_loss if self.hparams.loss_type == 'MSE' else l1_loss
+
+ return self.step(batch, loss_fn, "train")
+
+ def validation_step(self, batch, batch_idx, *args):
+ if len(args) == 0 or (len(args) > 0 and args[0] == 0):
+ # validation step
+ return self.step(batch, mse_loss, "val")
+ # test step
+ return self.step(batch, l1_loss, "test")
+
+ def test_step(self, batch, batch_idx):
+ return self.step(batch, l1_loss, "test")
+
+ def step(self, batch, loss_fn, stage):
+ with torch.set_grad_enabled(stage == "train" or self.hparams.derivative):
+ pred, deriv = self(batch)
+ if stage == "test":
+ self.inference_results['y_pred'].append(pred.squeeze(-1).detach().cpu())
+ self.inference_results['y_true'].append(batch.y.squeeze(-1).detach().cpu())
+ if self.hparams.derivative:
+ self.inference_results['dy_pred'].append(deriv.squeeze(-1).detach().cpu())
+ self.inference_results['dy_true'].append(batch.dy.squeeze(-1).detach().cpu())
+
+ loss_y, loss_dy = 0, 0
+ if self.hparams.derivative:
+ if "y" not in batch:
+ deriv = deriv + pred.sum() * 0
+
+ loss_dy = loss_fn(deriv, batch.dy)
+
+ if stage in ["train", "val"] and self.hparams.loss_scale_dy < 1:
+ if self.ema[stage + "_dy"] is None:
+ self.ema[stage + "_dy"] = loss_dy.detach()
+ # apply exponential smoothing over batches to dy
+ loss_dy = (
+ self.hparams.loss_scale_dy * loss_dy
+ + (1 - self.hparams.loss_scale_dy) * self.ema[stage + "_dy"]
+ )
+ self.ema[stage + "_dy"] = loss_dy.detach()
+
+ if self.hparams.force_weight > 0:
+ self.losses[stage + "_dy"].append(loss_dy.detach())
+
+ if "y" in batch:
+ if batch.y.ndim == 1:
+ batch.y = batch.y.unsqueeze(1)
+
+ loss_y = loss_fn(pred, batch.y)
+
+ if stage in ["train", "val"] and self.hparams.loss_scale_y < 1:
+ if self.ema[stage + "_y"] is None:
+ self.ema[stage + "_y"] = loss_y.detach()
+ # apply exponential smoothing over batches to y
+ loss_y = (
+ self.hparams.loss_scale_y * loss_y
+ + (1 - self.hparams.loss_scale_y) * self.ema[stage + "_y"]
+ )
+ self.ema[stage + "_y"] = loss_y.detach()
+
+ if self.hparams.energy_weight > 0:
+ self.losses[stage + "_y"].append(loss_y.detach())
+
+ loss = loss_y * self.hparams.energy_weight + loss_dy * self.hparams.force_weight
+
+ self.losses[stage].append(loss.detach())
+
+ return loss
+
+ def optimizer_step(self, *args, **kwargs):
+ optimizer = kwargs["optimizer"] if "optimizer" in kwargs else args[2]
+ if self.trainer.global_step < self.hparams.lr_warmup_steps:
+ lr_scale = min(1.0, float(self.trainer.global_step + 1) / float(self.hparams.lr_warmup_steps))
+ for pg in optimizer.param_groups:
+ pg["lr"] = lr_scale * self.hparams.lr
+ super().optimizer_step(*args, **kwargs)
+ optimizer.zero_grad()
+
+ def training_epoch_end(self, training_step_outputs):
+ dm = self.trainer.datamodule
+ if hasattr(dm, "test_dataset") and len(dm.test_dataset) > 0:
+ delta = 0 if self.hparams.reload == 1 else 1
+ should_reset = (
+ (self.current_epoch + delta + 1) % self.hparams.test_interval == 0
+ or ((self.current_epoch + delta) % self.hparams.test_interval == 0 and self.current_epoch != 0)
+ )
+ if should_reset:
+ self.trainer.reset_val_dataloader()
+ self.trainer.fit_loop.epoch_loop.val_loop.epoch_loop._reset_dl_batch_idx(len(self.trainer.val_dataloaders))
+
+ def validation_epoch_end(self, validation_step_outputs):
+ if not self.trainer.sanity_checking:
+ result_dict = {
+ "epoch": float(self.current_epoch),
+ "lr": self.trainer.optimizers[0].param_groups[0]["lr"],
+ "train_loss": torch.stack(self.losses["train"]).mean(),
+ "val_loss": torch.stack(self.losses["val"]).mean(),
+ }
+
+ # add test loss if available
+ if len(self.losses["test"]) > 0:
+ result_dict["test_loss"] = torch.stack(self.losses["test"]).mean()
+
+ # if prediction and derivative are present, also log them separately
+ if len(self.losses["train_y"]) > 0 and len(self.losses["train_dy"]) > 0:
+ result_dict["train_loss_y"] = torch.stack(self.losses["train_y"]).mean()
+ result_dict["train_loss_dy"] = torch.stack(self.losses["train_dy"]).mean()
+ result_dict["val_loss_y"] = torch.stack(self.losses["val_y"]).mean()
+ result_dict["val_loss_dy"] = torch.stack(self.losses["val_dy"]).mean()
+
+ if len(self.losses["test_y"]) > 0 and len(self.losses["test_dy"]) > 0:
+ result_dict["test_loss_y"] = torch.stack(self.losses["test_y"]).mean()
+ result_dict["test_loss_dy"] = torch.stack(self.losses["test_dy"]).mean()
+
+ self.log_dict(result_dict, sync_dist=True)
+
+ self._reset_losses_dict()
+ self._reset_inference_results()
+
+ def test_epoch_end(self, outputs) -> None:
+ for key in self.inference_results.keys():
+ if len(self.inference_results[key]) > 0:
+ self.inference_results[key] = torch.cat(self.inference_results[key], dim=0)
+
+ def _reset_losses_dict(self):
+ self.losses = {
+ "train": [], "val": [], "test": [],
+ "train_y": [], "val_y": [], "test_y": [],
+ "train_dy": [], "val_dy": [], "test_dy": [],
+ }
+
+ def _reset_inference_results(self):
+ self.inference_results = {'y_pred': [], 'y_true': [], 'dy_pred': [], 'dy_true': []}
+
+ def _reset_ema_dict(self):
+ self.ema = {"train_y": None, "val_y": None, "train_dy": None, "val_dy": None}
+
+
+def get_args():
+ parser = argparse.ArgumentParser(description='Training')
+ parser.add_argument('--load-model', action=LoadFromCheckpoint, help='Restart training using a model checkpoint') # keep first
+ parser.add_argument('--conf', '-c', type=open, action=LoadFromFile, help='Configuration yaml file') # keep second
+
+ # training settings
+ parser.add_argument('--num-epochs', default=300, type=int, help='number of epochs')
+ parser.add_argument('--lr-warmup-steps', type=int, default=0, help='How many steps to warm-up over. Defaults to 0 for no warm-up')
+ parser.add_argument('--lr', default=1e-4, type=float, help='learning rate')
+ parser.add_argument('--lr-patience', type=int, default=10, help='Patience for lr-schedule. Patience per eval-interval of validation')
+ parser.add_argument('--lr-min', type=float, default=1e-6, help='Minimum learning rate before early stop')
+ parser.add_argument('--lr-factor', type=float, default=0.8, help='Minimum learning rate before early stop')
+ parser.add_argument('--weight-decay', type=float, default=0.0, help='Weight decay strength')
+ parser.add_argument('--early-stopping-patience', type=int, default=30, help='Stop training after this many epochs without improvement')
+ parser.add_argument('--loss-type', type=str, default='MSE', choices=['MSE', 'MAE'], help='Loss type')
+ parser.add_argument('--loss-scale-y', type=float, default=1.0, help="Scale the loss y of the target")
+ parser.add_argument('--loss-scale-dy', type=float, default=1.0, help="Scale the loss dy of the target")
+ parser.add_argument('--energy-weight', default=1.0, type=float, help='Weighting factor for energies in the loss function')
+ parser.add_argument('--force-weight', default=1.0, type=float, help='Weighting factor for forces in the loss function')
+
+ # dataset specific
+ parser.add_argument('--dataset', default=None, type=str, choices=datasets.__all__, help='Name of the torch_geometric dataset')
+ parser.add_argument('--dataset-arg', default=None, type=str, help='Additional dataset argument')
+ parser.add_argument('--dataset-root', default=None, type=str, help='Data storage directory')
+ parser.add_argument('--derivative', default=False, action=argparse.BooleanOptionalAction, help='If true, take the derivative of the prediction w.r.t coordinates')
+ parser.add_argument('--split-mode', default=None, type=str, help='Split mode for Molecule3D dataset')
+
+ # dataloader specific
+ parser.add_argument('--reload', type=int, default=0, help='Reload dataloaders every n epoch')
+ parser.add_argument('--batch-size', default=32, type=int, help='batch size')
+ parser.add_argument('--inference-batch-size', default=None, type=int, help='Batchsize for validation and tests.')
+ parser.add_argument('--standardize', action=argparse.BooleanOptionalAction, default=False, help='If true, multiply prediction by dataset std and add mean')
+ parser.add_argument('--splits', default=None, help='Npz with splits idx_train, idx_val, idx_test')
+ parser.add_argument('--train-size', type=number, default=950, help='Percentage/number of samples in training set (None to use all remaining samples)')
+ parser.add_argument('--val-size', type=number, default=50, help='Percentage/number of samples in validation set (None to use all remaining samples)')
+ parser.add_argument('--test-size', type=number, default=None, help='Percentage/number of samples in test set (None to use all remaining samples)')
+ parser.add_argument('--num-workers', type=int, default=4, help='Number of workers for data prefetch')
+
+ # model architecture specific
+ parser.add_argument('--model', type=str, default='ViSNetBlock', choices=models.__all__, help='Which model to train')
+ parser.add_argument('--output-model', type=str, default='Scalar', choices=output_modules.__all__, help='The type of output model')
+ parser.add_argument('--prior-model', type=str, default=None, choices=priors.__all__, help='Which prior model to use')
+ parser.add_argument('--prior-args', type=dict, default=None, help='Additional arguments for the prior model')
+
+ # architectural specific
+ parser.add_argument('--embedding-dimension', type=int, default=256, help='Embedding dimension')
+ parser.add_argument('--num-layers', type=int, default=6, help='Number of interaction layers in the model')
+ parser.add_argument('--num-rbf', type=int, default=64, help='Number of radial basis functions in model')
+ parser.add_argument('--activation', type=str, default='silu', choices=list(act_class_mapping.keys()), help='Activation function')
+ parser.add_argument('--rbf-type', type=str, default='expnorm', choices=list(rbf_class_mapping.keys()), help='Type of distance expansion')
+ parser.add_argument('--trainable-rbf', action=argparse.BooleanOptionalAction, default=False, help='If distance expansion functions should be trainable')
+ parser.add_argument('--attn-activation', default='silu', choices=list(act_class_mapping.keys()), help='Attention activation function')
+ parser.add_argument('--num-heads', type=int, default=8, help='Number of attention heads')
+ parser.add_argument('--cutoff', type=float, default=5.0, help='Cutoff in model')
+ parser.add_argument('--max-z', type=int, default=100, help='Maximum atomic number that fits in the embedding matrix')
+ parser.add_argument('--max-num-neighbors', type=int, default=32, help='Maximum number of neighbors to consider in the network')
+ parser.add_argument('--reduce-op', type=str, default='add', choices=['add', 'mean'], help='Reduce operation to apply to atomic predictions')
+ parser.add_argument('--lmax', type=int, default=2, help='Max order of spherical harmonics')
+ parser.add_argument('--vecnorm-type', type=str, default='max_min', help='Type of vector normalization')
+ parser.add_argument('--trainable-vecnorm', action=argparse.BooleanOptionalAction, default=False, help='If vector normalization should be trainable')
+ parser.add_argument('--vertex-type', type=str, default='Edge', choices=['None', 'Edge', 'Node'], help='If add vertex angle and Where to add vertex angles')
+
+ # other specific
+ parser.add_argument('--ngpus', type=int, default=-1, help='Number of GPUs, -1 use all available. Use CUDA_VISIBLE_DEVICES=1, to decide gpus')
+ parser.add_argument('--num-nodes', type=int, default=1, help='Number of nodes')
+ parser.add_argument('--precision', type=int, default=32, choices=[16, 32], help='Floating point precision')
+ parser.add_argument('--log-dir', type=str, default="aspirin_log", help='Log directory')
+ parser.add_argument('--task', type=str, default='train', choices=['train', 'inference'], help='Train or inference')
+ parser.add_argument('--seed', type=int, default=1, help='random seed (default: 1)')
+ parser.add_argument('--distributed-backend', default='ddp', help='Distributed backend')
+ parser.add_argument('--redirect', action=argparse.BooleanOptionalAction, default=False, help='Redirect stdout and stderr to log_dir/log')
+ parser.add_argument('--accelerator', default='gpu', help='Supports passing different accelerator types ("cpu", "gpu", "tpu", "ipu", "auto")')
+ parser.add_argument('--test-interval', type=int, default=10, help='Test interval, one test per n epochs (default: 10)')
+ parser.add_argument('--save-interval', type=int, default=2, help='Save interval, one save per n epochs (default: 10)')
+ parser.add_argument("--out_dir", type=str, default="run_0")
+
+ args = parser.parse_args()
+
+ if args.redirect:
+ os.makedirs(args.log_dir, exist_ok=True)
+ sys.stdout = open(os.path.join(args.log_dir, "log"), "w")
+ sys.stderr = sys.stdout
+ logging.getLogger("pytorch_lightning").addHandler(logging.StreamHandler(sys.stdout))
+
+ if args.inference_batch_size is None:
+ args.inference_batch_size = args.batch_size
+ save_argparse(args, os.path.join(args.log_dir, "input.yaml"), exclude=["conf"])
+
+ return args
+
+def main(args):
+ pl.seed_everything(args.seed, workers=True)
+
+ # initialize data module
+ data = DataModule(args)
+ data.prepare_dataset()
+
+ default = ",".join(str(i) for i in range(torch.cuda.device_count()))
+ cuda_visible_devices = os.getenv("CUDA_VISIBLE_DEVICES", default=default).split(",")
+ dir_name = f"output_ngpus_{len(cuda_visible_devices)}_bs_{args.batch_size}_lr_{args.lr}_seed_{args.seed}" + \
+ f"_reload_{args.reload}_lmax_{args.lmax}_vnorm_{args.vecnorm_type}" + \
+ f"_vertex_{args.vertex_type}_L{args.num_layers}_D{args.embedding_dimension}_H{args.num_heads}" + \
+ f"_cutoff_{args.cutoff}_E{args.energy_weight}_F{args.force_weight}_loss_{args.loss_type}"
+
+ if args.load_model is None:
+ args.log_dir = os.path.join(args.out_dir, args.log_dir , dir_name)
+ if os.path.exists(args.log_dir):
+ if os.path.exists(os.path.join(args.log_dir, "last.ckpt")):
+ args.load_model = os.path.join(args.log_dir, "last.ckpt")
+ csv_path = os.path.join(args.log_dir, "metrics.csv")
+ while os.path.exists(csv_path):
+ csv_path = csv_path + '.bak'
+ if os.path.exists(os.path.join(args.log_dir, "metrics.csv")):
+ os.rename(os.path.join(args.log_dir, "metrics.csv"), csv_path)
+
+ prior = None
+ if args.prior_model:
+ assert hasattr(priors, args.prior_model), (
+ f"Unknown prior model {args['prior_model']}. "
+ f"Available models are {', '.join(priors.__all__)}"
+ )
+ # initialize the prior model
+ prior = getattr(priors, args.prior_model)(dataset=data.dataset)
+ args.prior_args = prior.get_init_args()
+
+ # initialize lightning module
+ model = LNNP(args, prior_model=prior, mean=data.mean, std=data.std)
+
+ if args.task == "train":
+
+ checkpoint_callback = ModelCheckpoint(
+ dirpath=args.log_dir,
+ monitor="val_loss",
+ save_top_k=2,
+ save_last=True,
+ every_n_epochs=args.save_interval,
+ filename="{epoch}-{val_loss:.4f}-{test_loss:.4f}",
+ )
+
+ early_stopping = EarlyStopping("val_loss", patience=args.early_stopping_patience)
+
+ tb_logger = TensorBoardLogger(os.getenv("TENSORBOARD_LOG_PATH", "/tensorboard_logs/"), name="", version="", default_hp_metric=False)
+ csv_logger = CSVLogger(args.log_dir, name="", version="")
+ ddp_plugin = DDPStrategy(find_unused_parameters=False)
+
+ trainer = pl.Trainer(
+ max_epochs=args.num_epochs,
+ gpus=args.ngpus,
+ num_nodes=args.num_nodes,
+ accelerator=args.accelerator,
+ default_root_dir=args.log_dir,
+ auto_lr_find=False,
+ callbacks=[early_stopping, checkpoint_callback],
+ logger=[tb_logger, csv_logger],
+ reload_dataloaders_every_n_epochs=args.reload,
+ precision=args.precision,
+ strategy=ddp_plugin,
+ enable_progress_bar=True,
+ )
+
+ trainer.fit(model, datamodule=data, ckpt_path=args.load_model)
+
+ test_trainer = pl.Trainer(
+ logger=False,
+ max_epochs=-1,
+ num_nodes=1,
+ gpus=1,
+ default_root_dir=args.log_dir,
+ enable_progress_bar=True,
+ inference_mode=False,
+ )
+
+ if args.task == 'train':
+ test_trainer.test(model=model, ckpt_path=trainer.checkpoint_callback.best_model_path, datamodule=data)
+ elif args.task == 'inference':
+ test_trainer.test(model=model, datamodule=data)
+ torch.save(model.inference_results, os.path.join(args.log_dir, "inference_results.pt"))
+
+ emae = calculate_mae(model.inference_results['y_true'].numpy(), model.inference_results['y_pred'].numpy())
+ Scalar_MAE = "{:.6f}".format(emae)
+ print('Scalar MAE: {:.6f}'.format(emae))
+
+ final_infos = {
+ "AutoMolecule3D":{
+ "means":{
+ "Scalar MAE": Scalar_MAE
+ }
+ }
+ }
+
+ if args.derivative:
+ fmae = calculate_mae(model.inference_results['dy_true'].numpy(), model.inference_results['dy_pred'].numpy())
+ Forces_MAE = "{:.6f}".format(fmae)
+ print('Forces MAE: {:.6f}'.format(fmae))
+ final_infos["AutoMolecule3D"]["means"]["Forces MAE"] = Forces_MAE
+
+ with open(os.path.join(args.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+
+if __name__ == "__main__":
+ args = get_args()
+ try:
+ main(args)
+ except Exception as e:
+ print("Origin error in main process:", flush=True)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
diff --git a/examples/AutoMolecule3D_MD17/Baseline/final_info.json b/examples/AutoMolecule3D_MD17/Baseline/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..cd006eb3fc8982d5e60816a0043d759b9db49fed
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/final_info.json
@@ -0,0 +1,8 @@
+{
+ "AutoMolecule3D":{
+ "means":{
+ "Scalar MAE": 0.120,
+ "Forces MAE": 0.157
+ }
+ }
+}
diff --git a/examples/AutoMolecule3D_MD17/Baseline/launcher.sh b/examples/AutoMolecule3D_MD17/Baseline/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..dcbade9736e1c6eb12201a523f9663ca7a76d2f5
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/launcher.sh
@@ -0,0 +1 @@
+python experiment.py --conf examples/ViSNet-MD17.yml --dataset-arg aspirin --dataset-root ./datasets/molecule_data/aspirin_data --out_dir $1
diff --git a/examples/AutoMolecule3D_MD17/Baseline/metrics.py b/examples/AutoMolecule3D_MD17/Baseline/metrics.py
new file mode 100644
index 0000000000000000000000000000000000000000..d9e8dc4dcae00364acde887c9ba960d4a0b387a0
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/metrics.py
@@ -0,0 +1,6 @@
+import numpy as np
+
+def calculate_mae(y_true, y_pred):
+
+ mae = np.abs(y_true - y_pred).mean()
+ return mae
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/data.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/data.py
new file mode 100644
index 0000000000000000000000000000000000000000..9d91da8f6f642e6670755d84ee193db8c5af5250
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/data.py
@@ -0,0 +1,220 @@
+from os.path import join
+
+import torch
+from pytorch_lightning import LightningDataModule
+from pytorch_lightning.utilities import rank_zero_only, rank_zero_warn
+from torch.utils.data import Subset
+from torch_geometric.loader import DataLoader
+from torch_scatter import scatter
+from tqdm import tqdm
+
+from visnet.datasets import *
+from visnet.utils import MissingLabelException, make_splits
+
+
+class DataModule(LightningDataModule):
+ def __init__(self, hparams):
+ super(DataModule, self).__init__()
+ self.hparams.update(hparams.__dict__) if hasattr(hparams, "__dict__") else self.hparams.update(hparams)
+ self._mean, self._std = None, None
+ self._saved_dataloaders = dict()
+ self.dataset = None
+
+ def prepare_dataset(self):
+
+ assert hasattr(self, f"_prepare_{self.hparams['dataset']}_dataset"), f"Dataset {self.hparams['dataset']} not defined"
+ dataset_factory = lambda t: getattr(self, f"_prepare_{t}_dataset")()
+ self.idx_train, self.idx_val, self.idx_test = dataset_factory(self.hparams["dataset"])
+
+ print(f"train {len(self.idx_train)}, val {len(self.idx_val)}, test {len(self.idx_test)}")
+ self.train_dataset = Subset(self.dataset, self.idx_train)
+ self.val_dataset = Subset(self.dataset, self.idx_val)
+ self.test_dataset = Subset(self.dataset, self.idx_test)
+
+ if self.hparams["standardize"]:
+ self._standardize()
+
+ def train_dataloader(self):
+ return self._get_dataloader(self.train_dataset, "train")
+
+ def val_dataloader(self):
+ loaders = [self._get_dataloader(self.val_dataset, "val")]
+ delta = 1 if self.hparams['reload'] == 1 else 2
+ if (
+ len(self.test_dataset) > 0
+ and (self.trainer.current_epoch + delta) % self.hparams["test_interval"] == 0
+ ):
+ loaders.append(self._get_dataloader(self.test_dataset, "test"))
+ return loaders
+
+ def test_dataloader(self):
+ return self._get_dataloader(self.test_dataset, "test")
+
+ @property
+ def atomref(self):
+ if hasattr(self.dataset, "get_atomref"):
+ return self.dataset.get_atomref()
+ return None
+
+ @property
+ def mean(self):
+ return self._mean
+
+ @property
+ def std(self):
+ return self._std
+
+ def _get_dataloader(self, dataset, stage, store_dataloader=True):
+ store_dataloader = (store_dataloader and not self.hparams["reload"])
+ if stage in self._saved_dataloaders and store_dataloader:
+ return self._saved_dataloaders[stage]
+
+ if stage == "train":
+ batch_size = self.hparams["batch_size"]
+ shuffle = True
+ elif stage in ["val", "test"]:
+ batch_size = self.hparams["inference_batch_size"]
+ shuffle = False
+
+ dl = DataLoader(
+ dataset=dataset,
+ batch_size=batch_size,
+ shuffle=shuffle,
+ num_workers=self.hparams["num_workers"],
+ pin_memory=True,
+ )
+
+ if store_dataloader:
+ self._saved_dataloaders[stage] = dl
+ return dl
+
+ @rank_zero_only
+ def _standardize(self):
+ def get_label(batch, atomref):
+ if batch.y is None:
+ raise MissingLabelException()
+
+ if atomref is None:
+ return batch.y.clone()
+
+ atomref_energy = scatter(atomref[batch.z], batch.batch, dim=0)
+ return (batch.y.squeeze() - atomref_energy.squeeze()).clone()
+
+ data = tqdm(
+ self._get_dataloader(self.train_dataset, "val", store_dataloader=False),
+ desc="computing mean and std",
+ )
+ try:
+ atomref = self.atomref if self.hparams["prior_model"] == "Atomref" else None
+ ys = torch.cat([get_label(batch, atomref) for batch in data])
+ except MissingLabelException:
+ rank_zero_warn(
+ "Standardize is true but failed to compute dataset mean and "
+ "standard deviation. Maybe the dataset only contains forces."
+ )
+ return None
+
+ self._mean = ys.mean(dim=0)
+ self._std = ys.std(dim=0)
+
+ def _prepare_Chignolin_dataset(self):
+
+ self.dataset = Chignolin(root=self.hparams["dataset_root"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_MD17_dataset(self):
+
+ self.dataset = MD17(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_MD22_dataset(self):
+
+ self.dataset = MD22(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_val_size = self.dataset.molecule_splits[self.hparams["dataset_arg"]]
+ train_size = round(train_val_size * 0.95)
+ val_size = train_val_size - train_size
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_Molecule3D_dataset(self):
+
+ self.dataset = Molecule3D(root=self.hparams["dataset_root"])
+ split_dict = self.dataset.get_idx_split(self.hparams['split_mode'])
+ idx_train = split_dict['train']
+ idx_val = split_dict['valid']
+ idx_test = split_dict['test']
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_QM9_dataset(self):
+
+ self.dataset = QM9(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_rMD17_dataset(self):
+
+ self.dataset = rMD17(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/__init__.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..45771a1d31c6d7146392180316489d5a9c5ee121
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/__init__.py
@@ -0,0 +1,8 @@
+from .chignolin import Chignolin
+from .md17 import MD17
+from .md22 import MD22
+from .molecule3d import Molecule3D
+from .qm9 import QM9
+from .rmd17 import rMD17
+
+__all__ = ["Chignolin", "MD17", "MD22", "Molecule3D", "QM9", "rMD17"]
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/chignolin.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/chignolin.py
new file mode 100644
index 0000000000000000000000000000000000000000..b01c2fa6245b1156bb759f3e4b43a4a022008249
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/chignolin.py
@@ -0,0 +1,61 @@
+import numpy as np
+import torch
+from ase.units import Bohr, Hartree
+from torch_geometric.data import Data, InMemoryDataset
+from tqdm import trange
+
+
+class Chignolin(InMemoryDataset):
+
+ self_energies = {
+ 1: -0.496665677271,
+ 6: -37.8289474402,
+ 7: -54.5677547104,
+ 8: -75.0321126521,
+ 16: -398.063946327,
+ }
+
+ def __init__(self, root, transform=None, pre_transform=None):
+
+ super(Chignolin, self).__init__(root, transform, pre_transform)
+
+ self.data, self.slices = torch.load(self.processed_paths[0])
+
+ @property
+ def raw_file_names(self):
+ return [f'chignolin.npz']
+
+ @property
+ def processed_file_names(self):
+ return [f'chignolin.pt']
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+
+ data_npz = np.load(path)
+ concat_z = torch.from_numpy(data_npz["Z"]).long()
+ concat_positions = torch.from_numpy(data_npz["R"]).float()
+ energies = torch.from_numpy(data_npz["E"]).float()
+ concat_forces = torch.from_numpy(data_npz["F"]).float() * Hartree / Bohr
+ num_atoms = 166
+
+ samples = []
+ for index in trange(energies.shape[0]):
+ z = concat_z[index * num_atoms:(index + 1) * num_atoms]
+ ref_energy = torch.sum(torch.tensor([self.self_energies[int(atom)] for atom in z]))
+ pos = concat_positions[index * num_atoms:(index + 1) * num_atoms, :]
+ y = (energies[index] - ref_energy) * Hartree
+ # ! NOTE: Convert Engrad to Force
+ dy = -concat_forces[index * num_atoms:(index + 1) * num_atoms, :]
+ data = Data(z=z, pos=pos, y=y.reshape(1, 1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/md17.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/md17.py
new file mode 100644
index 0000000000000000000000000000000000000000..e028c5936d51e0b6a22cdaad798cb511edfe3daf
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/md17.py
@@ -0,0 +1,103 @@
+import os.path as osp
+
+import numpy as np
+import torch
+from pytorch_lightning.utilities import rank_zero_warn
+from torch_geometric.data import Data, InMemoryDataset, download_url
+from tqdm import tqdm
+
+
+class MD17(InMemoryDataset):
+ """
+ Machine learning of accurate energy-conserving molecular force fields (Chmiela et al. 2017)
+ This class provides functionality for loading MD trajectories from the original dataset, not the revised versions.
+ See http://www.quantum-machine.org/gdml/#datasets for details.
+ """
+
+ raw_url = "http://www.quantum-machine.org/gdml/data/npz/"
+
+ molecule_files = dict(
+ aspirin="md17_aspirin.npz",
+ ethanol="md17_ethanol.npz",
+ malonaldehyde="md17_malonaldehyde.npz",
+ naphthalene="md17_naphthalene.npz",
+ salicylic_acid="md17_salicylic.npz",
+ toluene="md17_toluene.npz",
+ uracil="md17_uracil.npz",
+ )
+
+ available_molecules = list(molecule_files.keys())
+
+ def __init__(self, root, transform=None, pre_transform=None, dataset_arg=None):
+ assert dataset_arg is not None, (
+ "Please provide the desired comma separated molecule(s) through"
+ f"'dataset_arg'. Available molecules are {', '.join(MD17.available_molecules)} "
+ "or 'all' to train on the combined dataset."
+ )
+
+ if dataset_arg == "all":
+ dataset_arg = ",".join(MD17.available_molecules)
+ self.molecules = dataset_arg.split(",")
+
+ if len(self.molecules) > 1:
+ rank_zero_warn(
+ "MD17 molecules have different reference energies, "
+ "which is not accounted for during training."
+ )
+
+ super(MD17, self).__init__(osp.join(root, dataset_arg), transform, pre_transform)
+
+ self.offsets = [0]
+ self.data_all, self.slices_all = [], []
+ for path in self.processed_paths:
+ data, slices = torch.load(path)
+ self.data_all.append(data)
+ self.slices_all.append(slices)
+ self.offsets.append(len(slices[list(slices.keys())[0]]) - 1 + self.offsets[-1])
+
+ def len(self):
+ return sum(len(slices[list(slices.keys())[0]]) - 1 for slices in self.slices_all)
+
+ def get(self, idx):
+ data_idx = 0
+ while data_idx < len(self.data_all) - 1 and idx >= self.offsets[data_idx + 1]:
+ data_idx += 1
+ self.data = self.data_all[data_idx]
+ self.slices = self.slices_all[data_idx]
+ return super(MD17, self).get(idx - self.offsets[data_idx])
+
+ @property
+ def raw_file_names(self):
+ return [MD17.molecule_files[mol] for mol in self.molecules]
+
+ @property
+ def processed_file_names(self):
+ return [f"md17-{mol}.pt" for mol in self.molecules]
+
+ def download(self):
+ for file_name in self.raw_file_names:
+ download_url(MD17.raw_url + file_name, self.raw_dir)
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+ data_npz = np.load(path)
+ z = torch.from_numpy(data_npz["z"]).long()
+ positions = torch.from_numpy(data_npz["R"]).float()
+ energies = torch.from_numpy(data_npz["E"]).float()
+ forces = torch.from_numpy(data_npz["F"]).float()
+
+ samples = []
+ for pos, y, dy in tqdm(zip(positions, energies, forces), total=energies.size(0)):
+
+ data = Data(z=z, pos=pos, y=y.unsqueeze(1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/md22.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/md22.py
new file mode 100644
index 0000000000000000000000000000000000000000..3cd81e65fc1a875f3ee5b522ff2b5e68a2fba8fb
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/md22.py
@@ -0,0 +1,86 @@
+import os.path as osp
+
+import numpy as np
+import torch
+from torch_geometric.data import Data, InMemoryDataset, download_url
+from tqdm import tqdm
+
+
+class MD22(InMemoryDataset):
+ def __init__(self, root, dataset_arg=None, transform=None, pre_transform=None):
+
+ self.dataset_arg = dataset_arg
+
+ super(MD22, self).__init__(osp.join(root, dataset_arg), transform, pre_transform)
+
+ self.data, self.slices = torch.load(self.processed_paths[0])
+
+ @property
+ def molecule_names(self):
+
+ molecule_names = dict(
+ Ac_Ala3_NHMe="md22_Ac-Ala3-NHMe.npz",
+ DHA="md22_DHA.npz",
+ stachyose="md22_stachyose.npz",
+ AT_AT="md22_AT-AT.npz",
+ AT_AT_CG_CG="md22_AT-AT-CG-CG.npz",
+ buckyball_catcher="md22_buckyball-catcher.npz",
+ double_walled_nanotube="md22_dw_nanotube.npz"
+ )
+
+ return molecule_names
+
+ @property
+ def raw_file_names(self):
+ return [self.molecule_names[self.dataset_arg]]
+
+ @property
+ def processed_file_names(self):
+ return [f"md22_{self.dataset_arg}.pt"]
+
+ @property
+ def base_url(self):
+ return "http://www.quantum-machine.org/gdml/data/npz/"
+
+ def download(self):
+
+ download_url(self.base_url + self.molecule_names[self.dataset_arg], self.raw_dir)
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+ data_npz = np.load(path)
+ z = torch.from_numpy(data_npz["z"]).long()
+ positions = torch.from_numpy(data_npz["R"]).float()
+ energies = torch.from_numpy(data_npz["E"]).float()
+ forces = torch.from_numpy(data_npz["F"]).float()
+
+ samples = []
+ for pos, y, dy in tqdm(zip(positions, energies, forces), total=energies.size(0)):
+
+ data = Data(z=z, pos=pos, y=y.unsqueeze(1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
+
+ @property
+ def molecule_splits(self):
+ """
+ Splits refer to MD22 https://arxiv.org/pdf/2209.14865.pdf
+ """
+ return dict(
+ Ac_Ala3_NHMe=6000,
+ DHA=8000,
+ stachyose=8000,
+ AT_AT=3000,
+ AT_AT_CG_CG=2000,
+ buckyball_catcher=600,
+ double_walled_nanotube=800
+ )
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/molecule3d.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/molecule3d.py
new file mode 100644
index 0000000000000000000000000000000000000000..01c38045d8c44ad839b2d7ac067f94e79fd25456
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/molecule3d.py
@@ -0,0 +1,124 @@
+import json
+import os.path as osp
+from multiprocessing import Pool
+
+import numpy as np
+import pandas as pd
+import torch
+from ogb.utils.features import atom_to_feature_vector, bond_to_feature_vector
+from rdkit import Chem
+from torch_geometric.data import Data, InMemoryDataset
+from tqdm import tqdm
+
+
+class Molecule3D(InMemoryDataset):
+
+ def __init__(
+ self,
+ root,
+ transform=None,
+ pre_transform=None,
+ pre_filter=None,
+ **kwargs,
+ ):
+
+ self.root = root
+ super(Molecule3D, self).__init__(root, transform, pre_transform, pre_filter)
+ self.data, self.slices = torch.load(self.processed_paths[0])
+
+ @property
+ def processed_file_names(self):
+ return 'molecule3d.pt'
+
+ def process(self):
+
+ data_list = []
+ sdf_paths = [
+ osp.join(self.raw_dir, 'combined_mols_0_to_1000000.sdf'),
+ osp.join(self.raw_dir, 'combined_mols_1000000_to_2000000.sdf'),
+ osp.join(self.raw_dir, 'combined_mols_2000000_to_3000000.sdf'),
+ osp.join(self.raw_dir, 'combined_mols_3000000_to_3899647.sdf')
+ ]
+ suppl_list = [Chem.SDMolSupplier(p, removeHs=False, sanitize=True) for p in sdf_paths]
+
+
+ target_path = osp.join(self.raw_dir, 'properties.csv')
+ target_df = pd.read_csv(target_path)
+
+ abs_idx = -1
+
+ for i, suppl in enumerate(suppl_list):
+ with Pool(processes=120) as pool:
+ iter = pool.imap(self.mol2graph, suppl)
+ for j, graph in tqdm(enumerate(iter), total=len(suppl)):
+ abs_idx += 1
+
+ data = Data()
+ data.__num_nodes__ = int(graph['num_nodes'])
+
+ # Required by GNNs
+ data.edge_index = torch.from_numpy(graph['edge_index']).to(torch.int64)
+ data.edge_attr = torch.from_numpy(graph['edge_feat']).to(torch.int64)
+ data.x = torch.from_numpy(graph['node_feat']).to(torch.int64)
+ data.y = torch.FloatTensor([target_df.iloc[abs_idx, 6]]).unsqueeze(1)
+
+ # Required by ViSNet
+ data.pos = torch.tensor(graph['position'], dtype=torch.float32)
+ data.z = torch.tensor(graph['z'], dtype=torch.int64)
+ data_list.append(data)
+
+ torch.save(self.collate(data_list), self.processed_paths[0])
+
+ def get_idx_split(self, split_mode='random'):
+ assert split_mode in ['random', 'scaffold']
+ split_dict = json.load(open(osp.join(self.raw_dir, f'{split_mode}_split_inds.json'), 'r'))
+ for key, values in split_dict.items():
+ split_dict[key] = torch.tensor(values)
+ return split_dict
+
+ def mol2graph(self, mol):
+ # atoms
+ atom_features_list = []
+ for atom in mol.GetAtoms():
+ atom_features_list.append(atom_to_feature_vector(atom))
+ x = np.array(atom_features_list, dtype = np.int64)
+
+ coords = mol.GetConformer().GetPositions()
+ z = [atom.GetAtomicNum() for atom in mol.GetAtoms()]
+
+ # bonds
+ num_bond_features = 3 # bond type, bond stereo, is_conjugated
+ if len(mol.GetBonds()) > 0: # mol has bonds
+ edges_list = []
+ edge_features_list = []
+ for bond in mol.GetBonds():
+ i = bond.GetBeginAtomIdx()
+ j = bond.GetEndAtomIdx()
+
+ edge_feature = bond_to_feature_vector(bond)
+
+ # add edges in both directions
+ edges_list.append((i, j))
+ edge_features_list.append(edge_feature)
+ edges_list.append((j, i))
+ edge_features_list.append(edge_feature)
+
+ # data.edge_index: Graph connectivity in COO format with shape [2, num_edges]
+ edge_index = np.array(edges_list, dtype = np.int64).T
+
+ # data.edge_attr: Edge feature matrix with shape [num_edges, num_edge_features]
+ edge_attr = np.array(edge_features_list, dtype = np.int64)
+
+ else: # mol has no bonds
+ edge_index = np.empty((2, 0), dtype = np.int64)
+ edge_attr = np.empty((0, num_bond_features), dtype = np.int64)
+
+ graph = dict()
+ graph['edge_index'] = edge_index
+ graph['edge_feat'] = edge_attr
+ graph['node_feat'] = x
+ graph['num_nodes'] = len(x)
+ graph['position'] = coords
+ graph['z'] = z
+
+ return graph
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/qm9.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/qm9.py
new file mode 100644
index 0000000000000000000000000000000000000000..439a289378d000ab592b0a5d2fb4ff986a44474d
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/qm9.py
@@ -0,0 +1,39 @@
+import torch
+from torch_geometric.datasets import QM9 as QM9_geometric
+from torch_geometric.nn.models.schnet import qm9_target_dict
+from torch_geometric.transforms import Compose
+
+
+class QM9(QM9_geometric):
+ def __init__(self, root, transform=None, pre_transform=None, pre_filter=None, dataset_arg=None):
+ assert dataset_arg is not None, (
+ "Please pass the desired property to "
+ 'train on via "dataset_arg". Available '
+ f'properties are {", ".join(qm9_target_dict.values())}.'
+ )
+
+ self.label = dataset_arg
+ label2idx = dict(zip(qm9_target_dict.values(), qm9_target_dict.keys()))
+ self.label_idx = label2idx[self.label]
+
+ if transform is None:
+ transform = self._filter_label
+ else:
+ transform = Compose([transform, self._filter_label])
+
+ super(QM9, self).__init__(root, transform=transform, pre_transform=pre_transform, pre_filter=pre_filter)
+
+ def get_atomref(self, max_z=100):
+ atomref = self.atomref(self.label_idx)
+ if atomref is None:
+ return None
+ if atomref.size(0) != max_z:
+ tmp = torch.zeros(max_z).unsqueeze(1)
+ idx = min(max_z, atomref.size(0))
+ tmp[:idx] = atomref[:idx]
+ return tmp
+ return atomref
+
+ def _filter_label(self, batch):
+ batch.y = batch.y[:, self.label_idx].unsqueeze(1)
+ return batch
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/rmd17.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/rmd17.py
new file mode 100644
index 0000000000000000000000000000000000000000..8803bf51f5ced25477c18aba481d35c6bd5e0edf
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/datasets/rmd17.py
@@ -0,0 +1,106 @@
+
+import os
+import os.path as osp
+
+import numpy as np
+import torch
+from pytorch_lightning.utilities import rank_zero_warn
+from torch_geometric.data import Data, InMemoryDataset, download_url, extract_tar
+from tqdm import tqdm
+
+
+class rMD17(InMemoryDataset):
+
+ revised_url = ('https://archive.materialscloud.org/record/'
+ 'file?filename=rmd17.tar.bz2&record_id=466')
+
+ molecule_files = dict(
+ aspirin='rmd17_aspirin.npz',
+ azobenzene='rmd17_azobenzene.npz',
+ benzene='rmd17_benzene.npz',
+ ethanol='rmd17_ethanol.npz',
+ malonaldehyde='rmd17_malonaldehyde.npz',
+ naphthalene='rmd17_naphthalene.npz',
+ paracetamol='rmd17_paracetamol.npz',
+ salicylic='rmd17_salicylic.npz',
+ toluene='rmd17_toluene.npz',
+ uracil='rmd17_uracil.npz',
+ )
+
+ available_molecules = list(molecule_files.keys())
+
+ def __init__(self, root, transform=None, pre_transform=None, dataset_arg=None):
+ assert dataset_arg is not None, (
+ "Please provide the desired comma separated molecule(s) through"
+ f"'dataset_arg'. Available molecules are {', '.join(rMD17.available_molecules)} "
+ "or 'all' to train on the combined dataset."
+ )
+
+ if dataset_arg == "all":
+ dataset_arg = ",".join(rMD17.available_molecules)
+ self.molecules = dataset_arg.split(",")
+
+ if len(self.molecules) > 1:
+ rank_zero_warn(
+ "MD17 molecules have different reference energies, "
+ "which is not accounted for during training."
+ )
+
+ super(rMD17, self).__init__(osp.join(root, dataset_arg), transform, pre_transform)
+
+ self.offsets = [0]
+ self.data_all, self.slices_all = [], []
+ for path in self.processed_paths:
+ data, slices = torch.load(path)
+ self.data_all.append(data)
+ self.slices_all.append(slices)
+ self.offsets.append(len(slices[list(slices.keys())[0]]) - 1 + self.offsets[-1])
+
+ def len(self):
+ return sum(len(slices[list(slices.keys())[0]]) - 1 for slices in self.slices_all)
+
+ def get(self, idx):
+ data_idx = 0
+ while data_idx < len(self.data_all) - 1 and idx >= self.offsets[data_idx + 1]:
+ data_idx += 1
+ self.data = self.data_all[data_idx]
+ self.slices = self.slices_all[data_idx]
+ return super(rMD17, self).get(idx - self.offsets[data_idx])
+
+ @property
+ def raw_file_names(self):
+ return [osp.join('rmd17', 'npz_data', rMD17.molecule_files[mol]) for mol in self.molecules]
+
+ @property
+ def processed_file_names(self):
+ return [f"rmd17-{mol}.pt" for mol in self.molecules]
+
+ def download(self):
+ path = download_url(self.revised_url, self.raw_dir)
+ extract_tar(path, self.raw_dir, mode='r:bz2')
+ os.unlink(path)
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+ data_npz = np.load(path)
+ z = torch.from_numpy(data_npz["nuclear_charges"]).long()
+ positions = torch.from_numpy(data_npz["coords"]).float()
+ energies = torch.from_numpy(data_npz["energies"]).float()
+ forces = torch.from_numpy(data_npz["forces"]).float()
+ energies.unsqueeze_(1)
+
+ samples = []
+ for pos, y, dy in tqdm(zip(positions, energies, forces), total=energies.size(0)):
+
+ data = Data(z=z, pos=pos, y=y.unsqueeze(1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/models/__init__.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/models/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..8bec4726b70b24e0945b97ae5d0f892e3c8b8234
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/models/__init__.py
@@ -0,0 +1 @@
+__all__ = ["ViSNetBlock"]
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/models/output_modules.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/models/output_modules.py
new file mode 100644
index 0000000000000000000000000000000000000000..756ce87dc3893e74d82983436fb04216ba7158d6
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/models/output_modules.py
@@ -0,0 +1,226 @@
+from abc import ABCMeta, abstractmethod
+
+import ase
+import torch
+import torch.nn as nn
+from torch_scatter import scatter
+
+from visnet.models.utils import act_class_mapping
+
+__all__ = ["Scalar", "DipoleMoment", "ElectronicSpatialExtent", "VectorOutput"]
+
+
+class GatedEquivariantBlock(nn.Module):
+ """
+ Gated Equivariant Block as defined in Schütt et al. (2021):
+ Equivariant message passing for the prediction of tensorial properties and molecular spectra
+ """
+ def __init__(
+ self,
+ hidden_channels,
+ out_channels,
+ intermediate_channels=None,
+ activation="silu",
+ scalar_activation=False,
+ ):
+ super(GatedEquivariantBlock, self).__init__()
+ self.out_channels = out_channels
+
+ if intermediate_channels is None:
+ intermediate_channels = hidden_channels
+
+ self.vec1_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.vec2_proj = nn.Linear(hidden_channels, out_channels, bias=False)
+
+ act_class = act_class_mapping[activation]
+ self.update_net = nn.Sequential(
+ nn.Linear(hidden_channels * 2, intermediate_channels),
+ act_class(),
+ nn.Linear(intermediate_channels, out_channels * 2),
+ )
+
+ self.act = act_class() if scalar_activation else None
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.vec1_proj.weight)
+ nn.init.xavier_uniform_(self.vec2_proj.weight)
+ nn.init.xavier_uniform_(self.update_net[0].weight)
+ self.update_net[0].bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.update_net[2].weight)
+ self.update_net[2].bias.data.fill_(0)
+
+ def forward(self, x, v):
+ vec1 = torch.norm(self.vec1_proj(v), dim=-2)
+ vec2 = self.vec2_proj(v)
+
+ x = torch.cat([x, vec1], dim=-1)
+ x, v = torch.split(self.update_net(x), self.out_channels, dim=-1)
+ v = v.unsqueeze(1) * vec2
+
+ if self.act is not None:
+ x = self.act(x)
+ return x, v
+
+
+class OutputModel(nn.Module, metaclass=ABCMeta):
+ def __init__(self, allow_prior_model):
+ super(OutputModel, self).__init__()
+ self.allow_prior_model = allow_prior_model
+
+ def reset_parameters(self):
+ pass
+
+ @abstractmethod
+ def pre_reduce(self, x, v, z, pos, batch):
+ return
+
+ def post_reduce(self, x):
+ return x
+
+
+class Scalar(OutputModel):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=True):
+ super(Scalar, self).__init__(allow_prior_model=allow_prior_model)
+ act_class = act_class_mapping[activation]
+ self.output_network = nn.Sequential(
+ nn.Linear(hidden_channels, hidden_channels // 2),
+ act_class(),
+ nn.Linear(hidden_channels // 2, 1),
+ )
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.output_network[0].weight)
+ self.output_network[0].bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.output_network[2].weight)
+ self.output_network[2].bias.data.fill_(0)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ # include v in output to make sure all parameters have a gradient
+ return self.output_network(x)
+
+
+class EquivariantScalar(OutputModel):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=True):
+ super(EquivariantScalar, self).__init__(allow_prior_model=allow_prior_model)
+ self.output_network = nn.ModuleList([
+ GatedEquivariantBlock(
+ hidden_channels,
+ hidden_channels // 2,
+ activation=activation,
+ scalar_activation=True,
+ ),
+ GatedEquivariantBlock(
+ hidden_channels // 2,
+ 1,
+ activation=activation,
+ scalar_activation=False,
+ ),
+ ])
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ for layer in self.output_network:
+ layer.reset_parameters()
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ for layer in self.output_network:
+ x, v = layer(x, v)
+ # include v in output to make sure all parameters have a gradient
+ return x + v.sum() * 0
+
+
+class DipoleMoment(Scalar):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(DipoleMoment, self).__init__(hidden_channels, activation, allow_prior_model=allow_prior_model)
+ atomic_mass = torch.from_numpy(ase.data.atomic_masses).float()
+ self.register_buffer("atomic_mass", atomic_mass)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ x = self.output_network(x)
+
+ # Get center of mass.
+ mass = self.atomic_mass[z].view(-1, 1)
+ c = scatter(mass * pos, batch, dim=0) / scatter(mass, batch, dim=0)
+ x = x * (pos - c[batch])
+ return x
+
+ def post_reduce(self, x):
+ return torch.norm(x, dim=-1, keepdim=True)
+
+
+class EquivariantDipoleMoment(EquivariantScalar):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(EquivariantDipoleMoment, self).__init__(hidden_channels, activation, allow_prior_model=allow_prior_model)
+ atomic_mass = torch.from_numpy(ase.data.atomic_masses).float()
+ self.register_buffer("atomic_mass", atomic_mass)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ if v.shape[1] == 8:
+ l1_v, l2_v = torch.split(v, [3, 5], dim=1)
+ else:
+ l1_v, l2_v = v, torch.zeros(v.shape[0], 5, v.shape[2])
+
+ for layer in self.output_network:
+ x, l1_v = layer(x, l1_v)
+
+ # Get center of mass.
+ mass = self.atomic_mass[z].view(-1, 1)
+ c = scatter(mass * pos, batch, dim=0) / scatter(mass, batch, dim=0)
+ x = x * (pos - c[batch])
+ return x + l1_v.squeeze() + l2_v.sum() * 0
+
+ def post_reduce(self, x):
+ return torch.norm(x, dim=-1, keepdim=True)
+
+
+class ElectronicSpatialExtent(OutputModel):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(ElectronicSpatialExtent, self).__init__(allow_prior_model=False)
+ act_class = act_class_mapping[activation]
+ self.output_network = nn.Sequential(
+ nn.Linear(hidden_channels, hidden_channels // 2),
+ act_class(),
+ nn.Linear(hidden_channels // 2, 1),
+ )
+ atomic_mass = torch.from_numpy(ase.data.atomic_masses).float()
+ self.register_buffer("atomic_mass", atomic_mass)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.output_network[0].weight)
+ self.output_network[0].bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.output_network[2].weight)
+ self.output_network[2].bias.data.fill_(0)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ x = self.output_network(x)
+
+ # Get center of mass.
+ mass = self.atomic_mass[z].view(-1, 1)
+ c = scatter(mass * pos, batch, dim=0) / scatter(mass, batch, dim=0)
+
+ x = torch.norm(pos - c[batch], dim=1, keepdim=True) ** 2 * x
+ return x
+
+
+class EquivariantElectronicSpatialExtent(ElectronicSpatialExtent):
+ pass
+
+
+class EquivariantVectorOutput(EquivariantScalar):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(EquivariantVectorOutput, self).__init__(hidden_channels, activation, allow_prior_model=allow_prior_model)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ for layer in self.output_network:
+ x, v = layer(x, v)
+ # Return shape: (num_atoms, 3)
+ if v.shape[1] == 8:
+ l1_v, l2_v = torch.split(v.squeeze(), [3, 5], dim=1)
+ return l1_v + x.sum() * 0 + l2_v.sum() * 0
+ else:
+ return v + x.sum() * 0
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/models/utils.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/models/utils.py
new file mode 100644
index 0000000000000000000000000000000000000000..8b74e46c8c5caaf72d71d29a64c0fc1a0cb26647
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/models/utils.py
@@ -0,0 +1,294 @@
+import math
+
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from torch_cluster import radius_graph
+from torch_geometric.nn import MessagePassing
+
+
+class CosineCutoff(nn.Module):
+
+ def __init__(self, cutoff):
+ super(CosineCutoff, self).__init__()
+
+ self.cutoff = cutoff
+
+ def forward(self, distances):
+ cutoffs = 0.5 * (torch.cos(distances * math.pi / self.cutoff) + 1.0)
+ cutoffs = cutoffs * (distances < self.cutoff).float()
+ return cutoffs
+
+
+class ExpNormalSmearing(nn.Module):
+ def __init__(self, cutoff=5.0, num_rbf=50, trainable=True):
+ super(ExpNormalSmearing, self).__init__()
+ self.cutoff = cutoff
+ self.num_rbf = num_rbf
+ self.trainable = trainable
+
+ self.cutoff_fn = CosineCutoff(cutoff)
+ self.alpha = 5.0 / cutoff
+
+ means, betas = self._initial_params()
+ if trainable:
+ self.register_parameter("means", nn.Parameter(means))
+ self.register_parameter("betas", nn.Parameter(betas))
+ else:
+ self.register_buffer("means", means)
+ self.register_buffer("betas", betas)
+
+ def _initial_params(self):
+ start_value = torch.exp(torch.scalar_tensor(-self.cutoff))
+ means = torch.linspace(start_value, 1, self.num_rbf)
+ betas = torch.tensor([(2 / self.num_rbf * (1 - start_value)) ** -2] * self.num_rbf)
+ return means, betas
+
+ def reset_parameters(self):
+ means, betas = self._initial_params()
+ self.means.data.copy_(means)
+ self.betas.data.copy_(betas)
+
+ def forward(self, dist):
+ dist = dist.unsqueeze(-1)
+ return self.cutoff_fn(dist) * torch.exp(-self.betas * (torch.exp(self.alpha * (-dist)) - self.means) ** 2)
+
+
+class GaussianSmearing(nn.Module):
+ def __init__(self, cutoff=5.0, num_rbf=50, trainable=True):
+ super(GaussianSmearing, self).__init__()
+ self.cutoff = cutoff
+ self.num_rbf = num_rbf
+ self.trainable = trainable
+
+ offset, coeff = self._initial_params()
+ if trainable:
+ self.register_parameter("coeff", nn.Parameter(coeff))
+ self.register_parameter("offset", nn.Parameter(offset))
+ else:
+ self.register_buffer("coeff", coeff)
+ self.register_buffer("offset", offset)
+
+ def _initial_params(self):
+ offset = torch.linspace(0, self.cutoff, self.num_rbf)
+ coeff = -0.5 / (offset[1] - offset[0]) ** 2
+ return offset, coeff
+
+ def reset_parameters(self):
+ offset, coeff = self._initial_params()
+ self.offset.data.copy_(offset)
+ self.coeff.data.copy_(coeff)
+
+ def forward(self, dist):
+ dist = dist.unsqueeze(-1) - self.offset
+ return torch.exp(self.coeff * torch.pow(dist, 2))
+
+
+rbf_class_mapping = {"gauss": GaussianSmearing, "expnorm": ExpNormalSmearing}
+
+
+class ShiftedSoftplus(nn.Module):
+ def __init__(self):
+ super(ShiftedSoftplus, self).__init__()
+ self.shift = torch.log(torch.tensor(2.0)).item()
+
+ def forward(self, x):
+ return F.softplus(x) - self.shift
+
+
+class Swish(nn.Module):
+ def __init__(self):
+ super(Swish, self).__init__()
+
+ def forward(self, x):
+ return x * torch.sigmoid(x)
+
+
+act_class_mapping = {"ssp": ShiftedSoftplus, "silu": nn.SiLU, "tanh": nn.Tanh, "sigmoid": nn.Sigmoid, "swish": Swish}
+
+
+class Sphere(nn.Module):
+
+ def __init__(self, l=2):
+ super(Sphere, self).__init__()
+ self.l = l
+
+ def forward(self, edge_vec):
+ edge_sh = self._spherical_harmonics(self.l, edge_vec[..., 0], edge_vec[..., 1], edge_vec[..., 2])
+ return edge_sh
+
+ @staticmethod
+ def _spherical_harmonics(lmax: int, x: torch.Tensor, y: torch.Tensor, z: torch.Tensor) -> torch.Tensor:
+
+ sh_1_0, sh_1_1, sh_1_2 = x, y, z
+
+ if lmax == 1:
+ return torch.stack([sh_1_0, sh_1_1, sh_1_2], dim=-1)
+
+ sh_2_0 = math.sqrt(3.0) * x * z
+ sh_2_1 = math.sqrt(3.0) * x * y
+ y2 = y.pow(2)
+ x2z2 = x.pow(2) + z.pow(2)
+ sh_2_2 = y2 - 0.5 * x2z2
+ sh_2_3 = math.sqrt(3.0) * y * z
+ sh_2_4 = math.sqrt(3.0) / 2.0 * (z.pow(2) - x.pow(2))
+
+ if lmax == 2:
+ return torch.stack([sh_1_0, sh_1_1, sh_1_2, sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4], dim=-1)
+
+
+class VecLayerNorm(nn.Module):
+ def __init__(self, hidden_channels, trainable, norm_type="max_min"):
+ super(VecLayerNorm, self).__init__()
+
+ self.hidden_channels = hidden_channels
+ self.eps = 1e-12
+
+ weight = torch.ones(self.hidden_channels)
+ if trainable:
+ self.register_parameter("weight", nn.Parameter(weight))
+ else:
+ self.register_buffer("weight", weight)
+
+ if norm_type == "rms":
+ self.norm = self.rms_norm
+ elif norm_type == "max_min":
+ self.norm = self.max_min_norm
+ else:
+ self.norm = self.none_norm
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ weight = torch.ones(self.hidden_channels)
+ self.weight.data.copy_(weight)
+
+ def none_norm(self, vec):
+ return vec
+
+ def rms_norm(self, vec):
+ # vec: (num_atoms, 3 or 5, hidden_channels)
+ dist = torch.norm(vec, dim=1)
+
+ if (dist == 0).all():
+ return torch.zeros_like(vec)
+
+ dist = dist.clamp(min=self.eps)
+ dist = torch.sqrt(torch.mean(dist ** 2, dim=-1))
+ return vec / F.relu(dist).unsqueeze(-1).unsqueeze(-1)
+
+ def max_min_norm(self, vec):
+ # vec: (num_atoms, 3 or 5, hidden_channels)
+ dist = torch.norm(vec, dim=1, keepdim=True)
+
+ if (dist == 0).all():
+ return torch.zeros_like(vec)
+
+ dist = dist.clamp(min=self.eps)
+ direct = vec / dist
+
+ max_val, _ = torch.max(dist, dim=-1)
+ min_val, _ = torch.min(dist, dim=-1)
+ delta = (max_val - min_val).view(-1)
+ delta = torch.where(delta == 0, torch.ones_like(delta), delta)
+ dist = (dist - min_val.view(-1, 1, 1)) / delta.view(-1, 1, 1)
+
+ return F.relu(dist) * direct
+
+ def forward(self, vec):
+ # vec: (num_atoms, 3 or 8, hidden_channels)
+ if vec.shape[1] == 3:
+ vec = self.norm(vec)
+ return vec * self.weight.unsqueeze(0).unsqueeze(0)
+ elif vec.shape[1] == 8:
+ vec1, vec2 = torch.split(vec, [3, 5], dim=1)
+ vec1 = self.norm(vec1)
+ vec2 = self.norm(vec2)
+ vec = torch.cat([vec1, vec2], dim=1)
+ return vec * self.weight.unsqueeze(0).unsqueeze(0)
+ else:
+ raise ValueError("VecLayerNorm only support 3 or 8 channels")
+
+
+class Distance(nn.Module):
+ def __init__(self, cutoff, max_num_neighbors=32, loop=True):
+ super(Distance, self).__init__()
+ self.cutoff = cutoff
+ self.max_num_neighbors = max_num_neighbors
+ self.loop = loop
+
+ def forward(self, pos, batch):
+ edge_index = radius_graph(pos, r=self.cutoff, batch=batch, loop=self.loop, max_num_neighbors=self.max_num_neighbors)
+ edge_vec = pos[edge_index[0]] - pos[edge_index[1]]
+
+ if self.loop:
+ mask = edge_index[0] != edge_index[1]
+ edge_weight = torch.zeros(edge_vec.size(0), device=edge_vec.device)
+ edge_weight[mask] = torch.norm(edge_vec[mask], dim=-1)
+ else:
+ edge_weight = torch.norm(edge_vec, dim=-1)
+
+ return edge_index, edge_weight, edge_vec
+
+
+class NeighborEmbedding(MessagePassing):
+ def __init__(self, hidden_channels, num_rbf, cutoff, max_z=100):
+ super(NeighborEmbedding, self).__init__(aggr="add")
+ self.embedding = nn.Embedding(max_z, hidden_channels)
+ self.distance_proj = nn.Linear(num_rbf, hidden_channels)
+ self.combine = nn.Linear(hidden_channels * 2, hidden_channels)
+ self.cutoff = CosineCutoff(cutoff)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ self.embedding.reset_parameters()
+ nn.init.xavier_uniform_(self.distance_proj.weight)
+ nn.init.xavier_uniform_(self.combine.weight)
+ self.distance_proj.bias.data.fill_(0)
+ self.combine.bias.data.fill_(0)
+
+ def forward(self, z, x, edge_index, edge_weight, edge_attr):
+ # remove self loops
+ mask = edge_index[0] != edge_index[1]
+ if not mask.all():
+ edge_index = edge_index[:, mask]
+ edge_weight = edge_weight[mask]
+ edge_attr = edge_attr[mask]
+
+ C = self.cutoff(edge_weight)
+ W = self.distance_proj(edge_attr) * C.view(-1, 1)
+
+ x_neighbors = self.embedding(z)
+ # propagate_type: (x: Tensor, W: Tensor)
+ x_neighbors = self.propagate(edge_index, x=x_neighbors, W=W, size=None)
+ x_neighbors = self.combine(torch.cat([x, x_neighbors], dim=1))
+ return x_neighbors
+
+ def message(self, x_j, W):
+ return x_j * W
+
+
+class EdgeEmbedding(MessagePassing):
+
+ def __init__(self, num_rbf, hidden_channels):
+ super(EdgeEmbedding, self).__init__(aggr=None)
+ self.edge_proj = nn.Linear(num_rbf, hidden_channels)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.edge_proj.weight)
+ self.edge_proj.bias.data.fill_(0)
+
+ def forward(self, edge_index, edge_attr, x):
+ # propagate_type: (x: Tensor, edge_attr: Tensor)
+ out = self.propagate(edge_index, x=x, edge_attr=edge_attr)
+ return out
+
+ def message(self, x_i, x_j, edge_attr):
+ return (x_i + x_j) * self.edge_proj(edge_attr)
+
+ def aggregate(self, features, index):
+ # no aggregate
+ return features
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/priors.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/priors.py
new file mode 100644
index 0000000000000000000000000000000000000000..e0e2fc19331cdc09d89e4bc0d9a5c6bed4678ffe
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/priors.py
@@ -0,0 +1,80 @@
+from abc import ABCMeta, abstractmethod
+
+import torch
+import torch.nn as nn
+from pytorch_lightning.utilities import rank_zero_warn
+
+__all__ = ["Atomref"]
+
+
+class BasePrior(nn.Module, metaclass=ABCMeta):
+ """
+ Base class for prior models.
+ Derive this class to make custom prior models, which take some arguments and a dataset as input.
+ As an example, have a look at the `torchmdnet.priors.Atomref` prior.
+ """
+
+ def __init__(self):
+ super(BasePrior, self).__init__()
+
+ @abstractmethod
+ def get_init_args(self):
+ """
+ A function that returns all required arguments to construct a prior object.
+ The values should be returned inside a dict with the keys being the arguments' names.
+ All values should also be saveable in a .yaml file as this is used to reconstruct the
+ prior model from a checkpoint file.
+ """
+ return
+
+ @abstractmethod
+ def forward(self, x, z):
+ """
+ Forward method of the prior model.
+
+ Args:
+ x (torch.Tensor): scalar atomwise predictions from the model.
+ z (torch.Tensor): atom types of all atoms.
+
+ Returns:
+ torch.Tensor: updated scalar atomwise predictions
+ """
+ return
+
+
+class Atomref(BasePrior):
+ """
+ Atomref prior model.
+ When using this in combination with some dataset, the dataset class must implement
+ the function `get_atomref`, which returns the atomic reference values as a tensor.
+ """
+
+ def __init__(self, max_z=None, dataset=None):
+ super(Atomref, self).__init__()
+ if max_z is None and dataset is None:
+ raise ValueError("Can't instantiate Atomref prior, all arguments are None.")
+ if dataset is None:
+ atomref = torch.zeros(max_z, 1)
+ else:
+ atomref = dataset.get_atomref()
+ if atomref is None:
+ rank_zero_warn(
+ "The atomref returned by the dataset is None, defaulting to zeros with max. "
+ "atomic number 99. Maybe atomref is not defined for the current target."
+ )
+ atomref = torch.zeros(100, 1)
+
+ if atomref.ndim == 1:
+ atomref = atomref.view(-1, 1)
+ self.register_buffer("initial_atomref", atomref)
+ self.atomref = nn.Embedding(len(atomref), 1)
+ self.atomref.weight.data.copy_(atomref)
+
+ def reset_parameters(self):
+ self.atomref.weight.data.copy_(self.initial_atomref)
+
+ def get_init_args(self):
+ return dict(max_z=self.initial_atomref.size(0))
+
+ def forward(self, x, z):
+ return x + self.atomref(z)
diff --git a/examples/AutoMolecule3D_MD17/Baseline/visnet/utils.py b/examples/AutoMolecule3D_MD17/Baseline/visnet/utils.py
new file mode 100644
index 0000000000000000000000000000000000000000..3b65f1b7677ac1b3af95584fa7fec53f56b195a0
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/Baseline/visnet/utils.py
@@ -0,0 +1,125 @@
+import argparse
+import os
+from os.path import dirname
+
+import numpy as np
+import torch
+import yaml
+from pytorch_lightning.utilities import rank_zero_warn
+
+
+def train_val_test_split(dset_len, train_size, val_size, test_size, seed):
+
+ assert (train_size is None) + (val_size is None) + (test_size is None) <= 1, "Only one of train_size, val_size, test_size is allowed to be None."
+
+ is_float = (isinstance(train_size, float), isinstance(val_size, float), isinstance(test_size, float))
+
+ train_size = round(dset_len * train_size) if is_float[0] else train_size
+ val_size = round(dset_len * val_size) if is_float[1] else val_size
+ test_size = round(dset_len * test_size) if is_float[2] else test_size
+
+ if train_size is None:
+ train_size = dset_len - val_size - test_size
+ elif val_size is None:
+ val_size = dset_len - train_size - test_size
+ elif test_size is None:
+ test_size = dset_len - train_size - val_size
+
+ if train_size + val_size + test_size > dset_len:
+ if is_float[2]:
+ test_size -= 1
+ elif is_float[1]:
+ val_size -= 1
+ elif is_float[0]:
+ train_size -= 1
+
+ assert train_size >= 0 and val_size >= 0 and test_size >= 0, (
+ f"One of training ({train_size}), validation ({val_size}) or "
+ f"testing ({test_size}) splits ended up with a negative size."
+ )
+
+ total = train_size + val_size + test_size
+ assert dset_len >= total, f"The dataset ({dset_len}) is smaller than the combined split sizes ({total})."
+
+ if total < dset_len:
+ rank_zero_warn(f"{dset_len - total} samples were excluded from the dataset")
+
+ idxs = np.arange(dset_len, dtype=np.int64)
+ idxs = np.random.default_rng(seed).permutation(idxs)
+
+ idx_train = idxs[:train_size]
+ idx_val = idxs[train_size: train_size + val_size]
+ idx_test = idxs[train_size + val_size: total]
+
+ return np.array(idx_train), np.array(idx_val), np.array(idx_test)
+
+
+def make_splits(dataset_len, train_size, val_size, test_size, seed, filename=None, splits=None):
+ if splits is not None:
+ splits = np.load(splits)
+ idx_train = splits["idx_train"]
+ idx_val = splits["idx_val"]
+ idx_test = splits["idx_test"]
+ else:
+ idx_train, idx_val, idx_test = train_val_test_split(dataset_len, train_size, val_size, test_size, seed)
+
+ if filename is not None:
+ np.savez(filename, idx_train=idx_train, idx_val=idx_val, idx_test=idx_test)
+
+ return torch.from_numpy(idx_train), torch.from_numpy(idx_val), torch.from_numpy(idx_test)
+
+
+class LoadFromFile(argparse.Action):
+ def __call__(self, parser, namespace, values, option_string=None):
+ if values.name.endswith("yaml") or values.name.endswith("yml"):
+ with values as f:
+ config = yaml.load(f, Loader=yaml.FullLoader)
+ for key in config.keys():
+ if key not in namespace:
+ raise ValueError(f"Unknown argument in config file: {key}")
+ namespace.__dict__.update(config)
+ else:
+ raise ValueError("Configuration file must end with yaml or yml")
+
+
+class LoadFromCheckpoint(argparse.Action):
+ def __call__(self, parser, namespace, values, option_string=None):
+ ckpt = torch.load(values, map_location="cpu")
+ config = ckpt["hyper_parameters"]
+ for key in config.keys():
+ if key not in namespace:
+ raise ValueError(f"Unknown argument in the model checkpoint: {key}")
+ namespace.__dict__.update(config)
+ namespace.__dict__.update(load_model=values)
+
+
+def save_argparse(args, filename, exclude=None):
+ os.makedirs(dirname(filename), exist_ok=True)
+ if filename.endswith("yaml") or filename.endswith("yml"):
+ if isinstance(exclude, str):
+ exclude = [exclude]
+ args = args.__dict__.copy()
+ for exl in exclude:
+ del args[exl]
+ yaml.dump(args, open(filename, "w"))
+ else:
+ raise ValueError("Configuration file should end with yaml or yml")
+
+
+def number(text):
+ if text is None or text == "None":
+ return None
+
+ try:
+ num_int = int(text)
+ except ValueError:
+ num_int = None
+ num_float = float(text)
+
+ if num_int == num_float:
+ return num_int
+ return num_float
+
+
+class MissingLabelException(Exception):
+ pass
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/examples/ViSNet-MD17.yml b/examples/AutoMolecule3D_MD17/HEDGE-Net/examples/ViSNet-MD17.yml
new file mode 100644
index 0000000000000000000000000000000000000000..8bc302c00ddf199d30a26e94149c2c23b2c37d0f
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/examples/ViSNet-MD17.yml
@@ -0,0 +1,71 @@
+load_model: null
+
+# training settings
+num_epochs: 1000
+lr_warmup_steps: 1000
+lr: 0.0004
+lr_patience: 30
+lr_min: 1.e-07
+lr_factor: 0.8
+weight_decay: 0.0
+early_stopping_patience: 600
+loss_type: MSE
+loss_scale_y: 0.05
+loss_scale_dy: 1.0
+energy_weight: 0.05
+force_weight: 0.95
+
+# dataset specific
+dataset: MD17
+dataset_arg: aspirin
+dataset_root: /path/to/data
+derivative: true
+split_mode: null
+
+# dataloader specific
+reload: 0
+batch_size: 4
+inference_batch_size: 16
+standardize: true
+splits: null
+train_size: 950
+val_size: 50
+test_size: null
+num_workers: 12
+
+# model architecture specific
+model: ViSNetBlock
+output_model: Scalar
+prior_model: null
+
+# architectural specific
+embedding_dimension: 256
+num_layers: 9
+num_rbf: 32
+activation: silu
+rbf_type: expnorm
+trainable_rbf: false
+attn_activation: silu
+num_heads: 8
+cutoff: 5.0
+max_z: 100
+max_num_neighbors: 32
+reduce_op: add
+lmax: 2
+vecnorm_type: none
+trainable_vecnorm: false
+vertex_type: None
+
+# other specific
+ngpus: -1
+num_nodes: 1
+precision: 32
+log_dir: aspirin_log
+task: train
+seed: 1
+distributed_backend: ddp
+redirect: false
+accelerator: gpu
+test_interval: 1500
+save_interval: 1
+out_dir: run_0
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/experiment.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/experiment.py
new file mode 100644
index 0000000000000000000000000000000000000000..b3ef115e38552887ad31bdc945cdcca7a7a78c22
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/experiment.py
@@ -0,0 +1,1291 @@
+import argparse
+import logging
+import os
+import sys
+import json
+import re
+import numpy as np
+import traceback
+import pytorch_lightning as pl
+import torch
+import torch.nn as nn
+from torch import Tensor
+from torch.autograd import grad
+from torch_geometric.data import Data
+from torch_geometric.nn import MessagePassing
+from torch_scatter import scatter
+from torch.nn.functional import l1_loss, mse_loss
+from torch.optim import AdamW
+from torch.optim.lr_scheduler import ReduceLROnPlateau
+
+from pytorch_lightning.callbacks import EarlyStopping
+from pytorch_lightning.callbacks.model_checkpoint import ModelCheckpoint
+from pytorch_lightning.loggers import CSVLogger, TensorBoardLogger
+from pytorch_lightning.strategies import DDPStrategy
+from pytorch_lightning.utilities import rank_zero_warn
+from pytorch_lightning import LightningModule
+
+
+from visnet import datasets, models, priors
+from visnet.data import DataModule
+from visnet.models import output_modules
+from visnet.utils import LoadFromCheckpoint, LoadFromFile, number, save_argparse
+
+from typing import Optional, Tuple , List
+from metrics import calculate_mae
+from visnet.models.utils import (
+ CosineCutoff,
+ Distance,
+ EdgeEmbedding,
+ NeighborEmbedding,
+ Sphere,
+ VecLayerNorm,
+ act_class_mapping,
+ rbf_class_mapping,
+ ExpNormalSmearing,
+ GaussianSmearing
+)
+
+"""
+Models
+"""
+class ViSNetBlock(nn.Module):
+
+ def __init__(
+ self,
+ lmax=2,
+ vecnorm_type='none',
+ trainable_vecnorm=False,
+ num_heads=8,
+ num_layers=9,
+ hidden_channels=256,
+ num_rbf=32,
+ rbf_type="expnorm",
+ trainable_rbf=False,
+ activation="silu",
+ attn_activation="silu",
+ max_z=100,
+ cutoff=5.0,
+ max_num_neighbors=32,
+ vertex_type="HEDGE", # Default to HEDGE
+ use_substructures=True,
+ ):
+ super(ViSNetBlock, self).__init__()
+ self.lmax = lmax
+ self.vecnorm_type = vecnorm_type
+ self.trainable_vecnorm = trainable_vecnorm
+ self.num_heads = num_heads
+ self.num_layers = num_layers
+ self.hidden_channels = hidden_channels
+ self.num_rbf = num_rbf
+ self.rbf_type = rbf_type
+ self.trainable_rbf = trainable_rbf
+ self.activation = activation
+ self.attn_activation = attn_activation
+ self.max_z = max_z
+ self.cutoff = cutoff
+ self.max_num_neighbors = max_num_neighbors
+ self.use_substructures = use_substructures
+
+ self.embedding = nn.Embedding(max_z, hidden_channels)
+ self.distance = Distance(cutoff, max_num_neighbors=max_num_neighbors, loop=True)
+ self.sphere = Sphere(l=lmax)
+ self.distance_expansion = rbf_class_mapping[rbf_type](cutoff, num_rbf, trainable_rbf)
+ self.neighbor_embedding = NeighborEmbedding(hidden_channels, num_rbf, cutoff, max_z).jittable()
+ self.edge_embedding = EdgeEmbedding(num_rbf, hidden_channels).jittable()
+
+ # Add substructure pooling if enabled
+ if self.use_substructures:
+ self.substructure_pooling = nn.Sequential(
+ nn.Linear(hidden_channels, hidden_channels),
+ act_class_mapping[activation](),
+ nn.Linear(hidden_channels, hidden_channels)
+ )
+
+ self.vis_mp_layers = nn.ModuleList()
+ vis_mp_kwargs = dict(
+ num_heads=num_heads,
+ hidden_channels=hidden_channels,
+ activation=activation,
+ attn_activation=attn_activation,
+ cutoff=cutoff,
+ vecnorm_type=vecnorm_type,
+ trainable_vecnorm=trainable_vecnorm
+ )
+ vis_mp_class = VIS_MP_MAP.get(vertex_type, HEDGE_MP) # Default to HEDGE_MP
+ for _ in range(num_layers - 1):
+ layer = vis_mp_class(last_layer=False, **vis_mp_kwargs).jittable()
+ self.vis_mp_layers.append(layer)
+ self.vis_mp_layers.append(vis_mp_class(last_layer=True, **vis_mp_kwargs).jittable())
+
+ self.out_norm = nn.LayerNorm(hidden_channels)
+ self.vec_out_norm = VecLayerNorm(hidden_channels, trainable=trainable_vecnorm, norm_type=vecnorm_type)
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ self.embedding.reset_parameters()
+ self.distance_expansion.reset_parameters()
+ self.neighbor_embedding.reset_parameters()
+ self.edge_embedding.reset_parameters()
+
+ if self.use_substructures:
+ for layer in self.substructure_pooling:
+ if hasattr(layer, 'reset_parameters'):
+ layer.reset_parameters()
+
+ for layer in self.vis_mp_layers:
+ layer.reset_parameters()
+ self.out_norm.reset_parameters()
+ self.vec_out_norm.reset_parameters()
+
+ def forward(self, data: Data) -> Tuple[Tensor, Tensor]:
+
+ z, pos, batch = data.z, data.pos, data.batch
+
+ # Embedding Layers
+ x = self.embedding(z)
+ edge_index, edge_weight, edge_vec = self.distance(pos, batch)
+ edge_attr = self.distance_expansion(edge_weight)
+ mask = edge_index[0] != edge_index[1]
+ edge_vec[mask] = edge_vec[mask] / torch.norm(edge_vec[mask], dim=1).unsqueeze(1)
+ edge_vec = self.sphere(edge_vec)
+ x = self.neighbor_embedding(z, x, edge_index, edge_weight, edge_attr)
+ vec = torch.zeros(x.size(0), ((self.lmax + 1) ** 2) - 1, x.size(1), device=x.device)
+ edge_attr = self.edge_embedding(edge_index, edge_attr, x)
+
+ # Store intermediate node representations for substructure identification
+ node_representations = []
+
+ # HEDGE-MP Layers with Geometry-Enhanced Directional Attention
+ for attn in self.vis_mp_layers[:-1]:
+ dx, dvec, dedge_attr = attn(x, vec, edge_index, edge_weight, edge_attr, edge_vec)
+ x = x + dx
+ vec = vec + dvec
+ edge_attr = edge_attr + dedge_attr
+ node_representations.append(x)
+
+ dx, dvec, _ = self.vis_mp_layers[-1](x, vec, edge_index, edge_weight, edge_attr, edge_vec)
+ x = x + dx
+ vec = vec + dvec
+ node_representations.append(x)
+
+ # Apply hierarchical substructure representation if enabled
+ if self.use_substructures:
+ # Identify substructures based on node similarity patterns
+ # This is a simplified approach - in a full implementation we would use
+ # more sophisticated substructure detection
+
+ # Stack all node representations
+ node_history = torch.stack(node_representations, dim=1) # [num_nodes, num_layers, hidden_dim]
+
+ # Compute substructure embeddings by pooling across layers
+ substructure_embeddings = self.substructure_pooling(
+ node_history.mean(dim=1) # Average across layers
+ )
+
+ # Combine with final node representations
+ x = x + substructure_embeddings
+
+ x = self.out_norm(x)
+ vec = self.vec_out_norm(vec)
+
+ return x, vec
+
+class ViS_MP(MessagePassing):
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False,
+ ):
+ super(ViS_MP, self).__init__(aggr="add", node_dim=0)
+ assert hidden_channels % num_heads == 0, (
+ f"The number of hidden channels ({hidden_channels}) "
+ f"must be evenly divisible by the number of "
+ f"attention heads ({num_heads})"
+ )
+
+ self.num_heads = num_heads
+ self.hidden_channels = hidden_channels
+ self.head_dim = hidden_channels // num_heads
+ self.last_layer = last_layer
+
+ self.layernorm = nn.LayerNorm(hidden_channels)
+ self.vec_layernorm = VecLayerNorm(hidden_channels, trainable=trainable_vecnorm, norm_type=vecnorm_type)
+
+ self.act = act_class_mapping[activation]()
+ self.attn_activation = act_class_mapping[attn_activation]()
+
+ self.cutoff = CosineCutoff(cutoff)
+
+ self.vec_proj = nn.Linear(hidden_channels, hidden_channels * 3, bias=False)
+
+ self.q_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.k_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.v_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.dk_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.dv_proj = nn.Linear(hidden_channels, hidden_channels)
+
+ self.s_proj = nn.Linear(hidden_channels, hidden_channels * 2)
+ if not self.last_layer:
+ self.f_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.w_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.w_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ self.o_proj = nn.Linear(hidden_channels, hidden_channels * 3)
+
+ self.reset_parameters()
+
+ @staticmethod
+ def vector_rejection(vec, d_ij):
+ vec_proj = (vec * d_ij.unsqueeze(2)).sum(dim=1, keepdim=True)
+ return vec - vec_proj * d_ij.unsqueeze(2)
+
+ def reset_parameters(self):
+ self.layernorm.reset_parameters()
+ self.vec_layernorm.reset_parameters()
+ nn.init.xavier_uniform_(self.q_proj.weight)
+ self.q_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.k_proj.weight)
+ self.k_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.v_proj.weight)
+ self.v_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.o_proj.weight)
+ self.o_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.s_proj.weight)
+ self.s_proj.bias.data.fill_(0)
+
+ if not self.last_layer:
+ nn.init.xavier_uniform_(self.f_proj.weight)
+ self.f_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.w_src_proj.weight)
+ nn.init.xavier_uniform_(self.w_trg_proj.weight)
+
+ nn.init.xavier_uniform_(self.vec_proj.weight)
+ nn.init.xavier_uniform_(self.dk_proj.weight)
+ self.dk_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.dv_proj.weight)
+ self.dv_proj.bias.data.fill_(0)
+
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # propagate_type: (q: Tensor, k: Tensor, v: Tensor, dk: Tensor, dv: Tensor, vec: Tensor, r_ij: Tensor, d_ij: Tensor)
+ x, vec_out = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ size=None,
+ )
+
+ o1, o2, o3 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + o3
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+ if not self.last_layer:
+ # edge_updater_type: (vec: Tensor, d_ij: Tensor, f_ij: Tensor)
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+ def message(self, q_i, k_j, v_j, vec_j, dk, dv, r_ij, d_ij):
+
+ attn = (q_i * k_j * dk).sum(dim=-1)
+ attn = self.attn_activation(attn) * self.cutoff(r_ij).unsqueeze(1)
+
+ v_j = v_j * dv
+ v_j = (v_j * attn.unsqueeze(2)).view(-1, self.hidden_channels)
+
+ s1, s2 = torch.split(self.act(self.s_proj(v_j)), self.hidden_channels, dim=1)
+ vec_j = vec_j * s1.unsqueeze(1) + s2.unsqueeze(1) * d_ij.unsqueeze(2)
+
+ return v_j, vec_j
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+ df_ij = self.act(self.f_proj(f_ij)) * w_dot
+ return df_ij
+
+ def aggregate(
+ self,
+ features: Tuple[torch.Tensor, torch.Tensor],
+ index: torch.Tensor,
+ ptr: Optional[torch.Tensor],
+ dim_size: Optional[int],
+ ) -> Tuple[torch.Tensor, torch.Tensor]:
+ x, vec = features
+ x = scatter(x, index, dim=self.node_dim, dim_size=dim_size)
+ vec = scatter(vec, index, dim=self.node_dim, dim_size=dim_size)
+ return x, vec
+
+ def update(self, inputs: Tuple[torch.Tensor, torch.Tensor]) -> Tuple[torch.Tensor, torch.Tensor]:
+ return inputs
+
+class ViS_MP_Vertex_Edge(ViS_MP):
+
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False
+ ):
+ super().__init__(num_heads, hidden_channels, activation, attn_activation, cutoff, vecnorm_type, trainable_vecnorm, last_layer)
+
+ if not self.last_layer:
+ self.f_proj = nn.Linear(hidden_channels, hidden_channels * 2)
+ self.t_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.t_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+
+ t1 = self.vector_rejection(self.t_trg_proj(vec_i), d_ij)
+ t2 = self.vector_rejection(self.t_src_proj(vec_i), -d_ij)
+ t_dot = (t1 * t2).sum(dim=1)
+
+ f1, f2 = torch.split(self.act(self.f_proj(f_ij)), self.hidden_channels, dim=-1)
+
+ return f1 * w_dot + f2 * t_dot
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # propagate_type: (q: Tensor, k: Tensor, v: Tensor, dk: Tensor, dv: Tensor, vec: Tensor, r_ij: Tensor, d_ij: Tensor)
+ x, vec_out = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ size=None,
+ )
+
+ o1, o2, o3 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + o3
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+ if not self.last_layer:
+ # edge_updater_type: (vec: Tensor, d_ij: Tensor, f_ij: Tensor)
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+class ViS_MP_Vertex_Node(ViS_MP):
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False,
+ ):
+ super().__init__(num_heads, hidden_channels, activation, attn_activation, cutoff, vecnorm_type, trainable_vecnorm, last_layer)
+
+ self.t_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.t_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ self.o_proj = nn.Linear(hidden_channels, hidden_channels * 4)
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # propagate_type: (q: Tensor, k: Tensor, v: Tensor, dk: Tensor, dv: Tensor, vec: Tensor, r_ij: Tensor, d_ij: Tensor)
+ x, vec_out, t_dot = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ size=None,
+ )
+
+ o1, o2, o3, o4 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + t_dot * o3 + o4
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+ if not self.last_layer:
+ # edge_updater_type: (vec: Tensor, d_ij: Tensor, f_ij: Tensor)
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+ df_ij = self.act(self.f_proj(f_ij)) * w_dot
+ return df_ij
+
+ def message(self, q_i, k_j, v_j, vec_i, vec_j, dk, dv, r_ij, d_ij):
+
+ attn = (q_i * k_j * dk).sum(dim=-1)
+ attn = self.attn_activation(attn) * self.cutoff(r_ij).unsqueeze(1)
+
+ v_j = v_j * dv
+ v_j = (v_j * attn.unsqueeze(2)).view(-1, self.hidden_channels)
+
+ t1 = self.vector_rejection(self.t_trg_proj(vec_i), d_ij)
+ t2 = self.vector_rejection(self.t_src_proj(vec_i), -d_ij)
+ t_dot = (t1 * t2).sum(dim=1)
+
+ s1, s2 = torch.split(self.act(self.s_proj(v_j)), self.hidden_channels, dim=1)
+ vec_j = vec_j * s1.unsqueeze(1) + s2.unsqueeze(1) * d_ij.unsqueeze(2)
+
+ return v_j, vec_j, t_dot
+
+ def aggregate(
+ self,
+ features: Tuple[torch.Tensor, torch.Tensor],
+ index: torch.Tensor,
+ ptr: Optional[torch.Tensor],
+ dim_size: Optional[int],
+ ) -> Tuple[torch.Tensor, torch.Tensor]:
+ x, vec, t_dot = features
+ x = scatter(x, index, dim=self.node_dim, dim_size=dim_size)
+ vec = scatter(vec, index, dim=self.node_dim, dim_size=dim_size)
+ t_dot = scatter(t_dot, index, dim=self.node_dim, dim_size=dim_size)
+ return x, vec, t_dot
+
+class HEDGE_MP(MessagePassing):
+ """
+ HEDGE-Net Message Passing with Geometry-Enhanced Directional Attention (GEDA)
+ Implements hierarchical geometric aggregation and improved anisotropic message passing
+ """
+ def __init__(
+ self,
+ num_heads,
+ hidden_channels,
+ activation,
+ attn_activation,
+ cutoff,
+ vecnorm_type,
+ trainable_vecnorm,
+ last_layer=False,
+ ):
+ super(HEDGE_MP, self).__init__(aggr="add", node_dim=0)
+ assert hidden_channels % num_heads == 0, (
+ f"The number of hidden channels ({hidden_channels}) "
+ f"must be evenly divisible by the number of "
+ f"attention heads ({num_heads})"
+ )
+
+ self.num_heads = num_heads
+ self.hidden_channels = hidden_channels
+ self.head_dim = hidden_channels // num_heads
+ self.last_layer = last_layer
+
+ self.layernorm = nn.LayerNorm(hidden_channels)
+ self.vec_layernorm = VecLayerNorm(hidden_channels, trainable=trainable_vecnorm, norm_type=vecnorm_type)
+
+ self.act = act_class_mapping[activation]()
+ self.attn_activation = act_class_mapping[attn_activation]()
+
+ self.cutoff = CosineCutoff(cutoff)
+
+ # Vector projections
+ self.vec_proj = nn.Linear(hidden_channels, hidden_channels * 3, bias=False)
+
+ # Attention projections
+ self.q_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.k_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.v_proj = nn.Linear(hidden_channels, hidden_channels)
+
+ # Directional attention components
+ self.dk_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.dv_proj = nn.Linear(hidden_channels, hidden_channels)
+
+ # Angular feature projection
+ self.angle_proj = nn.Linear(1, self.head_dim)
+
+ # Substructure identification
+ self.substructure_attn = nn.Linear(hidden_channels, 1)
+
+ # Output projections
+ self.s_proj = nn.Linear(hidden_channels, hidden_channels * 2)
+ self.o_proj = nn.Linear(hidden_channels, hidden_channels * 3)
+
+ if not self.last_layer:
+ self.f_proj = nn.Linear(hidden_channels, hidden_channels)
+ self.w_src_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.w_trg_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+
+ self.reset_parameters()
+
+ @staticmethod
+ def vector_rejection(vec, d_ij):
+ vec_proj = (vec * d_ij.unsqueeze(2)).sum(dim=1, keepdim=True)
+ return vec - vec_proj * d_ij.unsqueeze(2)
+
+ @staticmethod
+ def compute_angle(d_ij, d_ik):
+ """Compute angle between two direction vectors"""
+ # Normalize vectors
+ d_ij_norm = d_ij / (torch.norm(d_ij, dim=1, keepdim=True) + 1e-10)
+ d_ik_norm = d_ik / (torch.norm(d_ik, dim=1, keepdim=True) + 1e-10)
+
+ # Compute cosine of angle
+ cos_angle = torch.sum(d_ij_norm * d_ik_norm, dim=1, keepdim=True)
+ # Clamp to avoid numerical issues
+ cos_angle = torch.clamp(cos_angle, -1.0, 1.0)
+
+ return cos_angle
+
+ def reset_parameters(self):
+ self.layernorm.reset_parameters()
+ self.vec_layernorm.reset_parameters()
+
+ nn.init.xavier_uniform_(self.q_proj.weight)
+ self.q_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.k_proj.weight)
+ self.k_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.v_proj.weight)
+ self.v_proj.bias.data.fill_(0)
+
+ nn.init.xavier_uniform_(self.o_proj.weight)
+ self.o_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.s_proj.weight)
+ self.s_proj.bias.data.fill_(0)
+
+ nn.init.xavier_uniform_(self.angle_proj.weight)
+ self.angle_proj.bias.data.fill_(0)
+
+ nn.init.xavier_uniform_(self.substructure_attn.weight)
+ self.substructure_attn.bias.data.fill_(0)
+
+ if not self.last_layer:
+ nn.init.xavier_uniform_(self.f_proj.weight)
+ self.f_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.w_src_proj.weight)
+ nn.init.xavier_uniform_(self.w_trg_proj.weight)
+
+ nn.init.xavier_uniform_(self.vec_proj.weight)
+ nn.init.xavier_uniform_(self.dk_proj.weight)
+ self.dk_proj.bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.dv_proj.weight)
+ self.dv_proj.bias.data.fill_(0)
+
+ def forward(self, x, vec, edge_index, r_ij, f_ij, d_ij):
+ x = self.layernorm(x)
+ vec = self.vec_layernorm(vec)
+
+ # Compute node features
+ q = self.q_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ k = self.k_proj(x).reshape(-1, self.num_heads, self.head_dim)
+ v = self.v_proj(x).reshape(-1, self.num_heads, self.head_dim)
+
+ # Compute directional features
+ dk = self.act(self.dk_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+ dv = self.act(self.dv_proj(f_ij)).reshape(-1, self.num_heads, self.head_dim)
+
+ # Compute vector projections
+ vec1, vec2, vec3 = torch.split(self.vec_proj(vec), self.hidden_channels, dim=-1)
+ vec_dot = (vec1 * vec2).sum(dim=1)
+
+ # Compute substructure attention weights
+ substructure_weights = torch.sigmoid(self.substructure_attn(x))
+
+ # Propagate messages with GEDA mechanism
+ x, vec_out, substructure_embeddings = self.propagate(
+ edge_index,
+ q=q,
+ k=k,
+ v=v,
+ dk=dk,
+ dv=dv,
+ vec=vec,
+ r_ij=r_ij,
+ d_ij=d_ij,
+ x=x,
+ substructure_weights=substructure_weights,
+ size=None,
+ )
+
+ # Combine with substructure information
+ o1, o2, o3 = torch.split(self.o_proj(x), self.hidden_channels, dim=1)
+ dx = vec_dot * o2 + o3 + substructure_embeddings
+ dvec = vec3 * o1.unsqueeze(1) + vec_out
+
+ if not self.last_layer:
+ # Update edge features
+ df_ij = self.edge_updater(edge_index, vec=vec, d_ij=d_ij, f_ij=f_ij)
+ return dx, dvec, df_ij
+ else:
+ return dx, dvec, None
+
+ def message(self, q_i, k_j, v_j, vec_j, dk, dv, r_ij, d_ij, edge_index_i, edge_index_j, x_j):
+ # Basic attention mechanism
+ attn = (q_i * k_j * dk).sum(dim=-1)
+
+ # Compute angular features for triplets
+ # For each target node i, we consider pairs of source nodes j and k
+ # This is a simplified version that considers only direct neighbors
+ # In a full implementation, we would compute this for all triplets
+
+ # Get unique target nodes
+ unique_i = torch.unique(edge_index_i)
+
+ # Initialize angular features
+ angular_features = torch.zeros_like(attn)
+
+ # For each target node, compute angles between its neighbors
+ for i in unique_i:
+ # Get indices of edges pointing to node i
+ mask_i = edge_index_i == i
+ indices_i = torch.where(mask_i)[0]
+
+ if indices_i.size(0) > 1: # Need at least 2 neighbors to form an angle
+ # Get source nodes j for these edges
+ sources_j = edge_index_j[indices_i]
+
+ # Get direction vectors from i to these sources
+ directions = d_ij[indices_i]
+
+ # Compute pairwise angles between direction vectors
+ for idx1, j_idx in enumerate(indices_i):
+ for idx2, k_idx in enumerate(indices_i[idx1+1:], idx1+1):
+ # Compute angle between directions
+ angle = self.compute_angle(directions[idx1], directions[idx2])
+
+ # Project angle to feature space
+ angle_feature = self.angle_proj(angle)
+
+ # Add to both edges' features
+ for head_idx in range(self.num_heads):
+ angular_features[j_idx, head_idx] += angle_feature[0, head_idx]
+ angular_features[k_idx, head_idx] += angle_feature[0, head_idx]
+
+ # Combine with directional attention
+ attn = attn + angular_features
+ attn = self.attn_activation(attn) * self.cutoff(r_ij).unsqueeze(1)
+
+ # Apply attention to values
+ v_j = v_j * dv
+ v_j = (v_j * attn.unsqueeze(2)).view(-1, self.hidden_channels)
+
+ # Transform vectors
+ s1, s2 = torch.split(self.act(self.s_proj(v_j)), self.hidden_channels, dim=1)
+ vec_j = vec_j * s1.unsqueeze(1) + s2.unsqueeze(1) * d_ij.unsqueeze(2)
+
+ # Compute substructure embeddings based on attention patterns
+ # This is a simplified approach - in a full implementation we would use
+ # more sophisticated substructure detection
+ substructure_embedding = v_j * attn.mean(dim=1, keepdim=True).view(-1, 1)
+
+ return v_j, vec_j, substructure_embedding
+
+ def edge_update(self, vec_i, vec_j, d_ij, f_ij):
+ w1 = self.vector_rejection(self.w_trg_proj(vec_i), d_ij)
+ w2 = self.vector_rejection(self.w_src_proj(vec_j), -d_ij)
+ w_dot = (w1 * w2).sum(dim=1)
+ df_ij = self.act(self.f_proj(f_ij)) * w_dot
+ return df_ij
+
+ def aggregate(
+ self,
+ features: Tuple[torch.Tensor, torch.Tensor, torch.Tensor],
+ index: torch.Tensor,
+ ptr: Optional[torch.Tensor],
+ dim_size: Optional[int],
+ ) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]:
+ x, vec, substructure = features
+ x = scatter(x, index, dim=self.node_dim, dim_size=dim_size)
+ vec = scatter(vec, index, dim=self.node_dim, dim_size=dim_size)
+ substructure = scatter(substructure, index, dim=self.node_dim, dim_size=dim_size)
+ return x, vec, substructure
+
+ def update(self, inputs: Tuple[torch.Tensor, torch.Tensor, torch.Tensor]) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor]:
+ return inputs
+
+VIS_MP_MAP = {'Node': ViS_MP_Vertex_Node, 'Edge': ViS_MP_Vertex_Edge, 'None': ViS_MP, 'HEDGE': HEDGE_MP}
+
+def create_model(args, prior_model=None, mean=None, std=None):
+ visnet_args = dict(
+ lmax=args["lmax"],
+ vecnorm_type=args["vecnorm_type"],
+ trainable_vecnorm=args["trainable_vecnorm"],
+ num_heads=args["num_heads"],
+ num_layers=args["num_layers"],
+ hidden_channels=args["embedding_dimension"],
+ num_rbf=args["num_rbf"],
+ rbf_type=args["rbf_type"],
+ trainable_rbf=args["trainable_rbf"],
+ activation=args["activation"],
+ attn_activation=args["attn_activation"],
+ max_z=args["max_z"],
+ cutoff=args["cutoff"],
+ max_num_neighbors=args["max_num_neighbors"],
+ vertex_type=args["vertex_type"],
+ )
+
+ # representation network
+ if args["model"] == "ViSNetBlock":
+ representation_model = ViSNetBlock(**visnet_args)
+ else:
+ raise ValueError(f"Unknown model {args['model']}.")
+
+ # prior model
+ if args["prior_model"] and prior_model is None:
+ assert "prior_args" in args, (
+ f"Requested prior model {args['prior_model']} but the "
+ f'arguments are lacking the key "prior_args".'
+ )
+ assert hasattr(priors, args["prior_model"]), (
+ f'Unknown prior model {args["prior_model"]}. '
+ f'Available models are {", ".join(priors.__all__)}'
+ )
+ # instantiate prior model if it was not passed to create_model (i.e. when loading a model)
+ prior_model = getattr(priors, args["prior_model"])(**args["prior_args"])
+
+ # create output network
+ output_prefix = "Equivariant"
+ output_model = getattr(output_modules, output_prefix + args["output_model"])(args["embedding_dimension"], args["activation"])
+
+ model = ViSNet(
+ representation_model,
+ output_model,
+ prior_model=prior_model,
+ reduce_op=args["reduce_op"],
+ mean=mean,
+ std=std,
+ derivative=args["derivative"],
+ )
+ return model
+
+
+def load_model(filepath, args=None, device="cpu", **kwargs):
+ ckpt = torch.load(filepath, map_location="cpu")
+ if args is None:
+ args = ckpt["hyper_parameters"]
+
+ for key, value in kwargs.items():
+ if not key in args:
+ rank_zero_warn(f"Unknown hyperparameter: {key}={value}")
+ args[key] = value
+
+ model = create_model(args)
+ state_dict = {re.sub(r"^model\.", "", k): v for k, v in ckpt["state_dict"].items()}
+ model.load_state_dict(state_dict)
+
+ return model.to(device)
+
+
+class ViSNet(nn.Module):
+ def __init__(
+ self,
+ representation_model,
+ output_model,
+ prior_model=None,
+ reduce_op="add",
+ mean=None,
+ std=None,
+ derivative=False,
+ ):
+ super(ViSNet, self).__init__()
+ self.representation_model = representation_model
+ self.output_model = output_model
+
+ self.prior_model = prior_model
+ if not output_model.allow_prior_model and prior_model is not None:
+ self.prior_model = None
+ rank_zero_warn(
+ "Prior model was given but the output model does "
+ "not allow prior models. Dropping the prior model."
+ )
+
+ self.reduce_op = reduce_op
+ self.derivative = derivative
+
+ mean = torch.scalar_tensor(0) if mean is None else mean
+ self.register_buffer("mean", mean)
+ std = torch.scalar_tensor(1) if std is None else std
+ self.register_buffer("std", std)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ self.representation_model.reset_parameters()
+ self.output_model.reset_parameters()
+ if self.prior_model is not None:
+ self.prior_model.reset_parameters()
+
+ def forward(self, data: Data) -> Tuple[Tensor, Optional[Tensor]]:
+
+ if self.derivative:
+ data.pos.requires_grad_(True)
+
+ x, v = self.representation_model(data)
+ x = self.output_model.pre_reduce(x, v, data.z, data.pos, data.batch)
+ x = x * self.std
+
+ if self.prior_model is not None:
+ x = self.prior_model(x, data.z)
+
+ out = scatter(x, data.batch, dim=0, reduce=self.reduce_op)
+ out = self.output_model.post_reduce(out)
+
+ out = out + self.mean
+
+ # compute gradients with respect to coordinates
+ if self.derivative:
+ grad_outputs: List[Optional[torch.Tensor]] = [torch.ones_like(out)]
+ dy = grad(
+ [out],
+ [data.pos],
+ grad_outputs=grad_outputs,
+ create_graph=True,
+ retain_graph=True,
+ )[0]
+ if dy is None:
+ raise RuntimeError("Autograd returned None for the force prediction.")
+ return out, -dy
+ return out, None
+
+class LNNP(LightningModule):
+ def __init__(self, hparams, prior_model=None, mean=None, std=None):
+ super(LNNP, self).__init__()
+
+ self.save_hyperparameters(hparams)
+
+ if self.hparams.load_model:
+ self.model = load_model(self.hparams.load_model, args=self.hparams)
+ else:
+ self.model = create_model(self.hparams, prior_model, mean, std)
+
+ self._reset_losses_dict()
+ self._reset_ema_dict()
+ self._reset_inference_results()
+
+ def configure_optimizers(self):
+ optimizer = AdamW(
+ self.model.parameters(),
+ lr=self.hparams.lr,
+ weight_decay=self.hparams.weight_decay,
+ )
+ scheduler = ReduceLROnPlateau(
+ optimizer,
+ "min",
+ factor=self.hparams.lr_factor,
+ patience=self.hparams.lr_patience,
+ min_lr=self.hparams.lr_min,
+ )
+ lr_scheduler = {
+ "scheduler": scheduler,
+ "monitor": "val_loss",
+ "interval": "epoch",
+ "frequency": 1,
+ }
+ return [optimizer], [lr_scheduler]
+
+ def forward(self, data):
+ return self.model(data)
+
+ def training_step(self, batch, batch_idx):
+ loss_fn = mse_loss if self.hparams.loss_type == 'MSE' else l1_loss
+
+ return self.step(batch, loss_fn, "train")
+
+ def validation_step(self, batch, batch_idx, *args):
+ if len(args) == 0 or (len(args) > 0 and args[0] == 0):
+ # validation step
+ return self.step(batch, mse_loss, "val")
+ # test step
+ return self.step(batch, l1_loss, "test")
+
+ def test_step(self, batch, batch_idx):
+ return self.step(batch, l1_loss, "test")
+
+ def step(self, batch, loss_fn, stage):
+ with torch.set_grad_enabled(stage == "train" or self.hparams.derivative):
+ pred, deriv = self(batch)
+ if stage == "test":
+ self.inference_results['y_pred'].append(pred.squeeze(-1).detach().cpu())
+ self.inference_results['y_true'].append(batch.y.squeeze(-1).detach().cpu())
+ if self.hparams.derivative:
+ self.inference_results['dy_pred'].append(deriv.squeeze(-1).detach().cpu())
+ self.inference_results['dy_true'].append(batch.dy.squeeze(-1).detach().cpu())
+
+ loss_y, loss_dy = 0, 0
+ if self.hparams.derivative:
+ if "y" not in batch:
+ deriv = deriv + pred.sum() * 0
+
+ loss_dy = loss_fn(deriv, batch.dy)
+
+ if stage in ["train", "val"] and self.hparams.loss_scale_dy < 1:
+ if self.ema[stage + "_dy"] is None:
+ self.ema[stage + "_dy"] = loss_dy.detach()
+ # apply exponential smoothing over batches to dy
+ loss_dy = (
+ self.hparams.loss_scale_dy * loss_dy
+ + (1 - self.hparams.loss_scale_dy) * self.ema[stage + "_dy"]
+ )
+ self.ema[stage + "_dy"] = loss_dy.detach()
+
+ if self.hparams.force_weight > 0:
+ self.losses[stage + "_dy"].append(loss_dy.detach())
+
+ if "y" in batch:
+ if batch.y.ndim == 1:
+ batch.y = batch.y.unsqueeze(1)
+
+ loss_y = loss_fn(pred, batch.y)
+
+ if stage in ["train", "val"] and self.hparams.loss_scale_y < 1:
+ if self.ema[stage + "_y"] is None:
+ self.ema[stage + "_y"] = loss_y.detach()
+ # apply exponential smoothing over batches to y
+ loss_y = (
+ self.hparams.loss_scale_y * loss_y
+ + (1 - self.hparams.loss_scale_y) * self.ema[stage + "_y"]
+ )
+ self.ema[stage + "_y"] = loss_y.detach()
+
+ if self.hparams.energy_weight > 0:
+ self.losses[stage + "_y"].append(loss_y.detach())
+
+ loss = loss_y * self.hparams.energy_weight + loss_dy * self.hparams.force_weight
+
+ self.losses[stage].append(loss.detach())
+
+ return loss
+
+ def optimizer_step(self, *args, **kwargs):
+ optimizer = kwargs["optimizer"] if "optimizer" in kwargs else args[2]
+ if self.trainer.global_step < self.hparams.lr_warmup_steps:
+ lr_scale = min(1.0, float(self.trainer.global_step + 1) / float(self.hparams.lr_warmup_steps))
+ for pg in optimizer.param_groups:
+ pg["lr"] = lr_scale * self.hparams.lr
+ super().optimizer_step(*args, **kwargs)
+ optimizer.zero_grad()
+
+ def training_epoch_end(self, training_step_outputs):
+ dm = self.trainer.datamodule
+ if hasattr(dm, "test_dataset") and len(dm.test_dataset) > 0:
+ delta = 0 if self.hparams.reload == 1 else 1
+ should_reset = (
+ (self.current_epoch + delta + 1) % self.hparams.test_interval == 0
+ or ((self.current_epoch + delta) % self.hparams.test_interval == 0 and self.current_epoch != 0)
+ )
+ if should_reset:
+ self.trainer.reset_val_dataloader()
+ self.trainer.fit_loop.epoch_loop.val_loop.epoch_loop._reset_dl_batch_idx(len(self.trainer.val_dataloaders))
+
+ def validation_epoch_end(self, validation_step_outputs):
+ if not self.trainer.sanity_checking:
+ result_dict = {
+ "epoch": float(self.current_epoch),
+ "lr": self.trainer.optimizers[0].param_groups[0]["lr"],
+ "train_loss": torch.stack(self.losses["train"]).mean(),
+ "val_loss": torch.stack(self.losses["val"]).mean(),
+ }
+
+ # add test loss if available
+ if len(self.losses["test"]) > 0:
+ result_dict["test_loss"] = torch.stack(self.losses["test"]).mean()
+
+ # if prediction and derivative are present, also log them separately
+ if len(self.losses["train_y"]) > 0 and len(self.losses["train_dy"]) > 0:
+ result_dict["train_loss_y"] = torch.stack(self.losses["train_y"]).mean()
+ result_dict["train_loss_dy"] = torch.stack(self.losses["train_dy"]).mean()
+ result_dict["val_loss_y"] = torch.stack(self.losses["val_y"]).mean()
+ result_dict["val_loss_dy"] = torch.stack(self.losses["val_dy"]).mean()
+
+ if len(self.losses["test_y"]) > 0 and len(self.losses["test_dy"]) > 0:
+ result_dict["test_loss_y"] = torch.stack(self.losses["test_y"]).mean()
+ result_dict["test_loss_dy"] = torch.stack(self.losses["test_dy"]).mean()
+
+ self.log_dict(result_dict, sync_dist=True)
+
+ self._reset_losses_dict()
+ self._reset_inference_results()
+
+ def test_epoch_end(self, outputs) -> None:
+ for key in self.inference_results.keys():
+ if len(self.inference_results[key]) > 0:
+ self.inference_results[key] = torch.cat(self.inference_results[key], dim=0)
+
+ def _reset_losses_dict(self):
+ self.losses = {
+ "train": [], "val": [], "test": [],
+ "train_y": [], "val_y": [], "test_y": [],
+ "train_dy": [], "val_dy": [], "test_dy": [],
+ }
+
+ def _reset_inference_results(self):
+ self.inference_results = {'y_pred': [], 'y_true': [], 'dy_pred': [], 'dy_true': []}
+
+ def _reset_ema_dict(self):
+ self.ema = {"train_y": None, "val_y": None, "train_dy": None, "val_dy": None}
+
+
+def get_args():
+ parser = argparse.ArgumentParser(description='Training')
+ parser.add_argument('--load-model', action=LoadFromCheckpoint, help='Restart training using a model checkpoint') # keep first
+ parser.add_argument('--conf', '-c', type=open, action=LoadFromFile, help='Configuration yaml file') # keep second
+
+ # training settings
+ parser.add_argument('--num-epochs', default=300, type=int, help='number of epochs')
+ parser.add_argument('--lr-warmup-steps', type=int, default=0, help='How many steps to warm-up over. Defaults to 0 for no warm-up')
+ parser.add_argument('--lr', default=1e-4, type=float, help='learning rate')
+ parser.add_argument('--lr-patience', type=int, default=10, help='Patience for lr-schedule. Patience per eval-interval of validation')
+ parser.add_argument('--lr-min', type=float, default=1e-6, help='Minimum learning rate before early stop')
+ parser.add_argument('--lr-factor', type=float, default=0.8, help='Minimum learning rate before early stop')
+ parser.add_argument('--weight-decay', type=float, default=0.0, help='Weight decay strength')
+ parser.add_argument('--early-stopping-patience', type=int, default=30, help='Stop training after this many epochs without improvement')
+ parser.add_argument('--loss-type', type=str, default='MSE', choices=['MSE', 'MAE'], help='Loss type')
+ parser.add_argument('--loss-scale-y', type=float, default=1.0, help="Scale the loss y of the target")
+ parser.add_argument('--loss-scale-dy', type=float, default=1.0, help="Scale the loss dy of the target")
+ parser.add_argument('--energy-weight', default=1.0, type=float, help='Weighting factor for energies in the loss function')
+ parser.add_argument('--force-weight', default=1.0, type=float, help='Weighting factor for forces in the loss function')
+
+ # dataset specific
+ parser.add_argument('--dataset', default=None, type=str, choices=datasets.__all__, help='Name of the torch_geometric dataset')
+ parser.add_argument('--dataset-arg', default=None, type=str, help='Additional dataset argument')
+ parser.add_argument('--dataset-root', default=None, type=str, help='Data storage directory')
+ parser.add_argument('--derivative', default=False, action=argparse.BooleanOptionalAction, help='If true, take the derivative of the prediction w.r.t coordinates')
+ parser.add_argument('--split-mode', default=None, type=str, help='Split mode for Molecule3D dataset')
+
+ # dataloader specific
+ parser.add_argument('--reload', type=int, default=0, help='Reload dataloaders every n epoch')
+ parser.add_argument('--batch-size', default=32, type=int, help='batch size')
+ parser.add_argument('--inference-batch-size', default=None, type=int, help='Batchsize for validation and tests.')
+ parser.add_argument('--standardize', action=argparse.BooleanOptionalAction, default=False, help='If true, multiply prediction by dataset std and add mean')
+ parser.add_argument('--splits', default=None, help='Npz with splits idx_train, idx_val, idx_test')
+ parser.add_argument('--train-size', type=number, default=950, help='Percentage/number of samples in training set (None to use all remaining samples)')
+ parser.add_argument('--val-size', type=number, default=50, help='Percentage/number of samples in validation set (None to use all remaining samples)')
+ parser.add_argument('--test-size', type=number, default=None, help='Percentage/number of samples in test set (None to use all remaining samples)')
+ parser.add_argument('--num-workers', type=int, default=4, help='Number of workers for data prefetch')
+
+ # model architecture specific
+ parser.add_argument('--model', type=str, default='ViSNetBlock', choices=models.__all__, help='Which model to train')
+ parser.add_argument('--output-model', type=str, default='Scalar', choices=output_modules.__all__, help='The type of output model')
+ parser.add_argument('--prior-model', type=str, default=None, choices=priors.__all__, help='Which prior model to use')
+ parser.add_argument('--prior-args', type=dict, default=None, help='Additional arguments for the prior model')
+
+ # architectural specific
+ parser.add_argument('--embedding-dimension', type=int, default=256, help='Embedding dimension')
+ parser.add_argument('--num-layers', type=int, default=6, help='Number of interaction layers in the model')
+ parser.add_argument('--num-rbf', type=int, default=64, help='Number of radial basis functions in model')
+ parser.add_argument('--activation', type=str, default='silu', choices=list(act_class_mapping.keys()), help='Activation function')
+ parser.add_argument('--rbf-type', type=str, default='expnorm', choices=list(rbf_class_mapping.keys()), help='Type of distance expansion')
+ parser.add_argument('--trainable-rbf', action=argparse.BooleanOptionalAction, default=False, help='If distance expansion functions should be trainable')
+ parser.add_argument('--attn-activation', default='silu', choices=list(act_class_mapping.keys()), help='Attention activation function')
+ parser.add_argument('--num-heads', type=int, default=8, help='Number of attention heads')
+ parser.add_argument('--cutoff', type=float, default=5.0, help='Cutoff in model')
+ parser.add_argument('--max-z', type=int, default=100, help='Maximum atomic number that fits in the embedding matrix')
+ parser.add_argument('--max-num-neighbors', type=int, default=32, help='Maximum number of neighbors to consider in the network')
+ parser.add_argument('--reduce-op', type=str, default='add', choices=['add', 'mean'], help='Reduce operation to apply to atomic predictions')
+ parser.add_argument('--lmax', type=int, default=2, help='Max order of spherical harmonics')
+ parser.add_argument('--vecnorm-type', type=str, default='max_min', help='Type of vector normalization')
+ parser.add_argument('--trainable-vecnorm', action=argparse.BooleanOptionalAction, default=False, help='If vector normalization should be trainable')
+ parser.add_argument('--vertex-type', type=str, default='HEDGE', choices=['None', 'Edge', 'Node', 'HEDGE'], help='Type of vertex model to use, HEDGE for Geometry-Enhanced Directional Attention')
+ parser.add_argument('--use-substructures', action=argparse.BooleanOptionalAction, default=True, help='Enable hierarchical substructure representation')
+
+ # other specific
+ parser.add_argument('--ngpus', type=int, default=-1, help='Number of GPUs, -1 use all available. Use CUDA_VISIBLE_DEVICES=1, to decide gpus')
+ parser.add_argument('--num-nodes', type=int, default=1, help='Number of nodes')
+ parser.add_argument('--precision', type=int, default=32, choices=[16, 32], help='Floating point precision')
+ parser.add_argument('--log-dir', type=str, default=None, help='Log directory')
+ parser.add_argument('--task', type=str, default='train', choices=['train', 'inference'], help='Train or inference')
+ parser.add_argument('--seed', type=int, default=1, help='random seed (default: 1)')
+ parser.add_argument('--distributed-backend', default='ddp', help='Distributed backend')
+ parser.add_argument('--redirect', action=argparse.BooleanOptionalAction, default=False, help='Redirect stdout and stderr to log_dir/log')
+ parser.add_argument('--accelerator', default='gpu', help='Supports passing different accelerator types ("cpu", "gpu", "tpu", "ipu", "auto")')
+ parser.add_argument('--test-interval', type=int, default=10, help='Test interval, one test per n epochs (default: 10)')
+ parser.add_argument('--save-interval', type=int, default=10, help='Save interval, one save per n epochs (default: 10)')
+ parser.add_argument("--out_dir", type=str, default="run_0")
+
+ args = parser.parse_args()
+
+ if args.redirect:
+ os.makedirs(args.log_dir, exist_ok=True)
+ sys.stdout = open(os.path.join(args.log_dir, "log"), "w")
+ sys.stderr = sys.stdout
+ logging.getLogger("pytorch_lightning").addHandler(logging.StreamHandler(sys.stdout))
+
+ if args.inference_batch_size is None:
+ args.inference_batch_size = args.batch_size
+ save_argparse(args, os.path.join(args.log_dir, "input.yaml"), exclude=["conf"])
+
+ return args
+
+def main(args):
+
+ pl.seed_everything(args.seed, workers=True)
+
+ # initialize data module
+ data = DataModule(args)
+ data.prepare_dataset()
+
+ default = ",".join(str(i) for i in range(torch.cuda.device_count()))
+ cuda_visible_devices = os.getenv("CUDA_VISIBLE_DEVICES", default=default).split(",")
+ dir_name = f"output_ngpus_{len(cuda_visible_devices)}_bs_{args.batch_size}_lr_{args.lr}_seed_{args.seed}" + \
+ f"_reload_{args.reload}_lmax_{args.lmax}_vnorm_{args.vecnorm_type}" + \
+ f"_vertex_{args.vertex_type}_L{args.num_layers}_D{args.embedding_dimension}_H{args.num_heads}" + \
+ f"_cutoff_{args.cutoff}_E{args.energy_weight}_F{args.force_weight}_loss_{args.loss_type}"
+
+ if args.load_model is None:
+ args.log_dir = os.path.join(args.log_dir, dir_name)
+ if os.path.exists(args.log_dir):
+ if os.path.exists(os.path.join(args.log_dir, "last.ckpt")):
+ args.load_model = os.path.join(args.log_dir, "last.ckpt")
+ csv_path = os.path.join(args.log_dir, "metrics.csv")
+ while os.path.exists(csv_path):
+ csv_path = csv_path + '.bak'
+ if os.path.exists(os.path.join(args.log_dir, "metrics.csv")):
+ os.rename(os.path.join(args.log_dir, "metrics.csv"), csv_path)
+
+ prior = None
+ if args.prior_model:
+ assert hasattr(priors, args.prior_model), (
+ f"Unknown prior model {args['prior_model']}. "
+ f"Available models are {', '.join(priors.__all__)}"
+ )
+ # initialize the prior model
+ prior = getattr(priors, args.prior_model)(dataset=data.dataset)
+ args.prior_args = prior.get_init_args()
+
+ # initialize lightning module
+ model = LNNP(args, prior_model=prior, mean=data.mean, std=data.std)
+
+ if args.task == "train":
+
+ checkpoint_callback = ModelCheckpoint(
+ dirpath=args.log_dir,
+ monitor="val_loss",
+ save_top_k=10,
+ save_last=True,
+ every_n_epochs=args.save_interval,
+ filename="{epoch}-{val_loss:.4f}-{test_loss:.4f}",
+ )
+
+ early_stopping = EarlyStopping("val_loss", patience=args.early_stopping_patience)
+ tb_logger = TensorBoardLogger(args.log_dir, name="tensorbord", version="", default_hp_metric=False)
+ csv_logger = CSVLogger(args.log_dir, name="", version="")
+ ddp_plugin = DDPStrategy(find_unused_parameters=False)
+
+ trainer = pl.Trainer(
+ max_epochs=args.num_epochs,
+ gpus=args.ngpus,
+ num_nodes=args.num_nodes,
+ accelerator=args.accelerator,
+ default_root_dir=args.log_dir,
+ auto_lr_find=False,
+ callbacks=[early_stopping, checkpoint_callback],
+ logger=[tb_logger, csv_logger],
+ reload_dataloaders_every_n_epochs=args.reload,
+ precision=args.precision,
+ strategy=ddp_plugin,
+ enable_progress_bar=True,
+ )
+
+ trainer.fit(model, datamodule=data, ckpt_path=args.load_model)
+
+ test_trainer = pl.Trainer(
+ logger=False,
+ max_epochs=-1,
+ num_nodes=1,
+ gpus=1,
+ default_root_dir=args.log_dir,
+ enable_progress_bar=True,
+ inference_mode=False,
+ )
+
+ if args.task == 'train':
+ test_trainer.test(model=model, ckpt_path=trainer.checkpoint_callback.best_model_path, datamodule=data)
+ elif args.task == 'inference':
+ test_trainer.test(model=model, datamodule=data)
+ #torch.save(model.inference_results, os.path.join(args.log_dir, "inference_results.pt"))
+
+ emae = calculate_mae(model.inference_results['y_true'].numpy(), model.inference_results['y_pred'].numpy())
+ Scalar_MAE = "{:.6f}".format(emae)
+ print('Scalar MAE: {:.6f}'.format(emae))
+
+ final_infos = {
+ "AutoMolecule3D":{
+ "means":{
+ "Scalar MAE": Scalar_MAE
+ }
+ }
+ }
+
+ if args.derivative:
+ fmae = calculate_mae(model.inference_results['dy_true'].numpy(), model.inference_results['dy_pred'].numpy())
+ Forces_MAE = "{:.6f}".format(fmae)
+ print('Forces MAE: {:.6f}'.format(fmae))
+ final_infos["AutoMolecule3D"]["means"]["Forces MAE"] = Forces_MAE
+
+ with open(os.path.join(args.out_dir, "final_info.json"), "w") as f:
+ json.dump(final_infos, f)
+
+if __name__ == "__main__":
+ args = get_args()
+ try:
+ main(args)
+ except Exception as e:
+ print("Origin error in main process:", flush=True)
+ traceback.print_exc(file=open(os.path.join(args.out_dir, "traceback.log"), "w"))
+ raise
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/idea.json b/examples/AutoMolecule3D_MD17/HEDGE-Net/idea.json
new file mode 100644
index 0000000000000000000000000000000000000000..e4012b8a994e43c67c7949b9a3b626423e7e6ab7
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/idea.json
@@ -0,0 +1,7 @@
+{
+ "name": "HEDGE-Net",
+ "title": "HEDGE-Net: Hierarchical Equivariant Directional Graph Encoder for Molecular Energy and Force Prediction",
+ "description": "HEDGE-Net introduces a refined SE(3)-equivariant graph neural network for molecular energy and force prediction, focusing on hierarchical geometric aggregation and improved anisotropic message passing. Leveraging a Geometry-Enhanced Directional Attention (GEDA) mechanism, it directly integrates angular and directional features into aggregated substructures, while ensuring SE(3)-equivariance throughout the pipeline. The method enables effective learning across both atomic and substructural scales, preserving scalability and precision for complex molecular systems.",
+ "statement": "The innovative contributions of HEDGE-Net include: (1) a Geometry-Enhanced Directional Attention (GEDA) mechanism that explicitly incorporates directional and angular features into hierarchical self-attention updates, achieving precise modeling of local substructural interactions, and (2) a unified framework that provides provable SE(3)-equivariance throughout message passing, attention computation, and hierarchical aggregation. By addressing limitations of existing methods regarding incomplete equivariant guarantees and unclear integration of angular features, HEDGE-Net enhances expressivity and scalability for large-scale molecular systems. This represents a significant advancement in geometric deep learning for molecular property prediction.",
+ "method": "### Notation and Definitions\n1. **Molecular Graph Representation**: A molecule is represented as a graph \\( G = (V, E) \\):\n - \\( V \\) represents atoms \\( \\{v_i: i = 1, 2, \\dots, |V|\\} \\), where each \\( v_i \\) is associated with atomic features \\( \\mathbf{h}_i \\in \\mathbb{R}^F \\).\n - \\( E \\) represents bonds with edges \\( \\{e_{ij}: (i, j) \\in E\\} \\), where \\( \\mathbf{d}_{ij} \\in \\mathbb{R}^3 \\) is the relative position vector between atoms \\( i \\) and \\( j \\).\n\n2. **SE(3)-Equivariance**: A function \\( f \\) is SE(3)-equivariant if, for any \\( g \\in SE(3) \\), \\( f(g \\cdot \\mathbf{x}) = g \\cdot f(\\mathbf{x}) \\).\n\n3. **Angular Features**: For atomic neighbors \\( j, k \\in \\mathcal{N}(i) \\), define angles:\n \\[ \n \\theta_{ijk} = \\arccos \\left( \\frac{\\mathbf{d}_{ij} \\cdot \\mathbf{d}_{ik}}{\\|\\mathbf{d}_{ij}\\| \\cdot \\|\\mathbf{d}_{ik}\\|} \\right).\n \\]\n\n---\n\n### Methodological Features and Key Enhancements\n\n#### 1. **Geometry-Enhanced Directional Attention (GEDA)**\nThe proposed GEDA mechanism directly integrates angular and directional features into the attention computation, ensuring an expressive embedding update for both atomic and hierarchical substructural interactions.\n\n##### GEDA Attention Scores:\nFor each atom \\( i \\):\n1. Compute directional encodings \\( \\mathbf{g}_{ij} \\):\n \\[\n \\mathbf{g}_{ij} = \\left( \\|\\mathbf{d}_{ij}\\|, \\frac{\\mathbf{d}_{ij}}{\\|\\mathbf{d}_{ij}\\|} \\right).\n \\]\n2. Augment \\( \\mathbf{g}_{ij} \\) with angular features \\( \\theta_{ijk} \\) for neighbors \\( j, k \\in \\mathcal{N}(i) \\):\n \\[\n \\mathbf{g}_{ijk}^{(\\mathrm{aug})} = (\\mathbf{g}_{ij}, \\theta_{ijk}).\n \\]\n3. Compute attention scores \\( \\alpha_{ij} \\) using a softmax normalized by all neighbors of \\( i \\):\n \\[\n \\alpha_{ij} = \\frac{\\exp(\\phi(\\mathbf{h}_i, \\mathbf{h}_j, \\mathbf{g}_{ijk}^{(\\mathrm{aug})}))}{\\sum_{k \\in \\mathcal{N}(i)} \\exp(\\phi(\\mathbf{h}_i, \\mathbf{h}_k, \\mathbf{g}_{ik}^{(\\mathrm{aug})}))},\n \\]\n where \\( \\phi(\\cdot) \\) is a trainable scoring function combining node features and augmented geometric encodings.\n4. Aggregate atomic features \\( \\mathbf{m}_i \\):\n \\[\n \\mathbf{m}_i = \\sum_{j \\in \\mathcal{N}(i)} \\alpha_{ij} \\cdot \\mathbf{W}_a \\mathbf{h}_j,\n \\]\n where \\( \\mathbf{W}_a \\) is a learnable transformation matrix.\n\n##### Hierarchical Substructure Representation:\n1. Group atoms into functional substructures \\( \\{c_1, c_2, \\dots, c_k\\} \\) (e.g., rings, chains).\n2. Compute embedding for each substructure \\( c \\):\n \\[\n \\mathbf{h}_c = \\sum_{i \\in c} \\beta_i \\cdot \\mathbf{h}_i,\n \\]\n where \\( \\beta_i \\) are derived from hierarchical attention weights.\n\n---\n\n#### 2. **Enhanced SE(3)-Equivariance Guarantees**\nHEDGE-Net ensures full equivariance for both geometric attention and message updates:\n1. **Geometric Attention Equivariance:** The directional encoding \\( \\mathbf{g}_{ij} \\) and angular augmentation \\( \\theta_{ijk} \\) are formulated to transform consistently under SE(3). This ensures attention computation respects the symmetry properties of molecular geometries.\n2. **Message Passing Equivariance:** An updated message passing rule incorporates equivariant transformations explicitly:\n \\[\n \\mathbf{h}_i^{(t+1)} = \\sigma \\left( \\mathbf{W}_m \\mathbf{h}_i^{(t)} + \\sum_{j \\in \\mathcal{N}(i)} \\mathbf{W}_m^{\\prime} \\mathbf{h}_j^{(t)} \\odot \\mathbf{g}_{ij} \\right),\n \\]\n where \\( \\mathbf{W}_m \\) and \\( \\mathbf{W}_m^{\\prime} \\) are equivariant learnable matrices.\n\n---\n\n#### 3. **Refined Algorithmic Workflow**\n```\nAlgorithm: HEDGE-Net for SE(3)-Equivariant Molecular Modeling\nInput: Molecular graph \\( G = (V, E) \\), features \\( \\mathbf{h}_i \\), position vectors \\( \\mathbf{d}_{ij} \\).\nOutput: Energy prediction \\( E(G) \\), atomic forces \\( \\mathbf{F}_i \\).\n\n1. Initialize \\( \\mathbf{h}_i^{(0)} \\) for all nodes.\n2. For each layer \\( t = 1, \\dots, T \\):\n a. Compute augmented geometric encodings \\( \\mathbf{g}_{ijk}^{(\\mathrm{aug})} \\).\n b. Calculate attention weights \\( \\alpha_{ij} \\) using GEDA.\n c. Aggregate atomic features \\( \\mathbf{m}_i \\) and update embeddings \\( \\mathbf{h}_i^{(t+1)} \\).\n3. Group nodes into substructures and compute substructural embeddings \\( \\mathbf{h}_c \\).\n4. Aggregate global features for energy prediction \\( E(G) \\):\n \\[\n E(G) = g\\left( \\sum_{c \\in C} \\mathbf{W}_E \\mathbf{h}_c \\right),\n \\]\n where \\( g(\\cdot) \\) is a differentiable pooling function.\n5. Backpropagate energy gradients to compute forces \\( \\mathbf{F}_i = -\\partial E(G)/\\partial \\mathbf{r}_i \\).\n```\n\n---\n\n### Theoretical Properties\n1. **Equivariance Proof:** All components (attention, message updates, pooling) preserve SE(3)-equivariance rigorously, as angular and directional computations are geometry-consistent.\n2. **Expressivity:** GEDA enhances representation power by incorporating fine-grained directional and angular interactions, surpassing simpler geometric attention mechanisms.\n\n---\n\n### Complexity\n- **Time Complexity:** \\( O(|V| + |E|d^2) \\), where \\( d \\) is feature dimensionality.\n- **Space Complexity:** \\( O(|V|d + |E|d) \\)."
+ }
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/launcher.sh b/examples/AutoMolecule3D_MD17/HEDGE-Net/launcher.sh
new file mode 100644
index 0000000000000000000000000000000000000000..04ff38120655210bbaa69d88c0e5caebd15df590
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/launcher.sh
@@ -0,0 +1 @@
+python experiment.py --conf examples/ViSNet-MD17.yml --dataset-arg aspirin --dataset-root ./molecule_data/aspirin_data --log-dir aspirin_log --out_dir $1
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/metrics.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/metrics.py
new file mode 100644
index 0000000000000000000000000000000000000000..d9e8dc4dcae00364acde887c9ba960d4a0b387a0
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/metrics.py
@@ -0,0 +1,6 @@
+import numpy as np
+
+def calculate_mae(y_true, y_pred):
+
+ mae = np.abs(y_true - y_pred).mean()
+ return mae
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/final_info.json b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/final_info.json
new file mode 100644
index 0000000000000000000000000000000000000000..6c9f92e2e4bc54fccced1f1ff3dd3738c4a5c166
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/final_info.json
@@ -0,0 +1,8 @@
+{
+ "AutoMolecule3D":{
+ "means":{
+ "Scalar MAE": 0.118,
+ "Forces MAE": 0.149
+ }
+ }
+}
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/input.yaml b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/input.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..d4fbd4a8736de8b15ae5d07ba2db6849375f504d
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/input.yaml
@@ -0,0 +1,61 @@
+accelerator: gpu
+activation: silu
+attn_activation: silu
+batch_size: 4
+cutoff: 5.0
+dataset: MD17
+dataset_arg: aspirin
+dataset_root: /fs-computility/MA4Tool/yuzhiyin/molecule_data/aspirin_data
+derivative: true
+distributed_backend: ddp
+early_stopping_patience: 600
+embedding_dimension: 256
+energy_weight: 0.05
+force_weight: 0.95
+inference_batch_size: 16
+lmax: 2
+load_model: null
+log_dir: aspirin_log_1
+loss_scale_dy: 1.0
+loss_scale_y: 0.05
+loss_type: MSE
+lr: 0.0004
+lr_factor: 0.8
+lr_min: 1.0e-07
+lr_patience: 30
+lr_warmup_steps: 1000
+max_num_neighbors: 32
+max_z: 100
+model: ViSNetBlock
+ngpus: -1
+num_epochs: 1000
+num_heads: 8
+num_layers: 9
+num_nodes: 1
+num_rbf: 32
+num_workers: 12
+out_dir: run_4
+output_model: Scalar
+precision: 32
+prior_args: null
+prior_model: null
+rbf_type: expnorm
+redirect: false
+reduce_op: add
+reload: 0
+save_interval: 1
+seed: 1
+split_mode: null
+splits: null
+standardize: true
+task: train
+test_interval: 1500
+test_size: null
+train_size: 950
+trainable_rbf: false
+trainable_vecnorm: false
+use_substructures: true
+val_size: 50
+vecnorm_type: none
+vertex_type: None
+weight_decay: 0.0
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=919-val_loss=0.0513-test_loss=0.0000.ckpt b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=919-val_loss=0.0513-test_loss=0.0000.ckpt
new file mode 100644
index 0000000000000000000000000000000000000000..580a9a2c2f9bec14dd7f82c2679aac0808e8640b
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=919-val_loss=0.0513-test_loss=0.0000.ckpt
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+oid sha256:0882fec983400cf87591740ba7555fc424f708b2ff13ed1f1fd87f39c207a720
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diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=956-val_loss=0.0517-test_loss=0.0000.ckpt b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=956-val_loss=0.0517-test_loss=0.0000.ckpt
new file mode 100644
index 0000000000000000000000000000000000000000..b0f687d9829ef7c4af1d97c0f1910355a9ea9649
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+size 119601821
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=977-val_loss=0.0516-test_loss=0.0000.ckpt b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=977-val_loss=0.0516-test_loss=0.0000.ckpt
new file mode 100644
index 0000000000000000000000000000000000000000..d4038f80198a6f8feee0da3b5ea6cee7b8d25cb6
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+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/epoch=977-val_loss=0.0516-test_loss=0.0000.ckpt
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+size 119601821
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new file mode 100644
index 0000000000000000000000000000000000000000..135dde340692abbfa6f4f792185337076ce04021
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+size 119601821
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new file mode 100644
index 0000000000000000000000000000000000000000..06c26d1d20401eabd7b19f291800b201aef2679f
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+size 119601821
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new file mode 100644
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diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/tensorbord/events.out.tfevents.1745894863.di-20250418195318-hdqhr.1575408.0 b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/tensorbord/events.out.tfevents.1745894863.di-20250418195318-hdqhr.1575408.0
new file mode 100644
index 0000000000000000000000000000000000000000..a86a9936d78b3194d670c13a83cb3293e6937538
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/tensorbord/events.out.tfevents.1745894863.di-20250418195318-hdqhr.1575408.0
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3ff0b263df159cabf1d2ff77e1e2dc403ddb9dfac33c98cb383505f22a9147b3
+size 390544
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/tensorbord/hparams.yaml b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/tensorbord/hparams.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..fe7a9fce98ce87acfa102e9dae8f9645166033a5
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE/tensorbord/hparams.yaml
@@ -0,0 +1,62 @@
+accelerator: gpu
+activation: silu
+attn_activation: silu
+batch_size: 4
+conf: null
+cutoff: 5.0
+dataset: MD17
+dataset_arg: aspirin
+dataset_root: /fs-computility/MA4Tool/yuzhiyin/molecule_data/aspirin_data
+derivative: true
+distributed_backend: ddp
+early_stopping_patience: 600
+embedding_dimension: 256
+energy_weight: 0.05
+force_weight: 0.95
+inference_batch_size: 16
+lmax: 2
+load_model: null
+log_dir: aspirin_log_1/output_ngpus_1_bs_4_lr_0.0004_seed_1_reload_0_lmax_2_vnorm_none_vertex_None_L9_D256_H8_cutoff_5.0_E0.05_F0.95_loss_MSE
+loss_scale_dy: 1.0
+loss_scale_y: 0.05
+loss_type: MSE
+lr: 0.0004
+lr_factor: 0.8
+lr_min: 1.0e-07
+lr_patience: 30
+lr_warmup_steps: 1000
+max_num_neighbors: 32
+max_z: 100
+model: ViSNetBlock
+ngpus: -1
+num_epochs: 1000
+num_heads: 8
+num_layers: 9
+num_nodes: 1
+num_rbf: 32
+num_workers: 12
+out_dir: run_4
+output_model: Scalar
+precision: 32
+prior_args: null
+prior_model: null
+rbf_type: expnorm
+redirect: false
+reduce_op: add
+reload: 0
+save_interval: 1
+seed: 1
+split_mode: null
+splits: null
+standardize: true
+task: train
+test_interval: 1500
+test_size: null
+train_size: 950
+trainable_rbf: false
+trainable_vecnorm: false
+use_substructures: true
+val_size: 50
+vecnorm_type: none
+vertex_type: None
+weight_decay: 0.0
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/res/splits.npz b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/splits.npz
new file mode 100644
index 0000000000000000000000000000000000000000..82d72ee7f4edd2d9a64418fe75b2e5ffa59cb5a3
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/res/splits.npz
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:15576b6e251fd3ab5a9e8bf1407895eb23c4375ac1a804b01d7dacfad2ff6318
+size 1694862
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/data.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/data.py
new file mode 100644
index 0000000000000000000000000000000000000000..9d91da8f6f642e6670755d84ee193db8c5af5250
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/data.py
@@ -0,0 +1,220 @@
+from os.path import join
+
+import torch
+from pytorch_lightning import LightningDataModule
+from pytorch_lightning.utilities import rank_zero_only, rank_zero_warn
+from torch.utils.data import Subset
+from torch_geometric.loader import DataLoader
+from torch_scatter import scatter
+from tqdm import tqdm
+
+from visnet.datasets import *
+from visnet.utils import MissingLabelException, make_splits
+
+
+class DataModule(LightningDataModule):
+ def __init__(self, hparams):
+ super(DataModule, self).__init__()
+ self.hparams.update(hparams.__dict__) if hasattr(hparams, "__dict__") else self.hparams.update(hparams)
+ self._mean, self._std = None, None
+ self._saved_dataloaders = dict()
+ self.dataset = None
+
+ def prepare_dataset(self):
+
+ assert hasattr(self, f"_prepare_{self.hparams['dataset']}_dataset"), f"Dataset {self.hparams['dataset']} not defined"
+ dataset_factory = lambda t: getattr(self, f"_prepare_{t}_dataset")()
+ self.idx_train, self.idx_val, self.idx_test = dataset_factory(self.hparams["dataset"])
+
+ print(f"train {len(self.idx_train)}, val {len(self.idx_val)}, test {len(self.idx_test)}")
+ self.train_dataset = Subset(self.dataset, self.idx_train)
+ self.val_dataset = Subset(self.dataset, self.idx_val)
+ self.test_dataset = Subset(self.dataset, self.idx_test)
+
+ if self.hparams["standardize"]:
+ self._standardize()
+
+ def train_dataloader(self):
+ return self._get_dataloader(self.train_dataset, "train")
+
+ def val_dataloader(self):
+ loaders = [self._get_dataloader(self.val_dataset, "val")]
+ delta = 1 if self.hparams['reload'] == 1 else 2
+ if (
+ len(self.test_dataset) > 0
+ and (self.trainer.current_epoch + delta) % self.hparams["test_interval"] == 0
+ ):
+ loaders.append(self._get_dataloader(self.test_dataset, "test"))
+ return loaders
+
+ def test_dataloader(self):
+ return self._get_dataloader(self.test_dataset, "test")
+
+ @property
+ def atomref(self):
+ if hasattr(self.dataset, "get_atomref"):
+ return self.dataset.get_atomref()
+ return None
+
+ @property
+ def mean(self):
+ return self._mean
+
+ @property
+ def std(self):
+ return self._std
+
+ def _get_dataloader(self, dataset, stage, store_dataloader=True):
+ store_dataloader = (store_dataloader and not self.hparams["reload"])
+ if stage in self._saved_dataloaders and store_dataloader:
+ return self._saved_dataloaders[stage]
+
+ if stage == "train":
+ batch_size = self.hparams["batch_size"]
+ shuffle = True
+ elif stage in ["val", "test"]:
+ batch_size = self.hparams["inference_batch_size"]
+ shuffle = False
+
+ dl = DataLoader(
+ dataset=dataset,
+ batch_size=batch_size,
+ shuffle=shuffle,
+ num_workers=self.hparams["num_workers"],
+ pin_memory=True,
+ )
+
+ if store_dataloader:
+ self._saved_dataloaders[stage] = dl
+ return dl
+
+ @rank_zero_only
+ def _standardize(self):
+ def get_label(batch, atomref):
+ if batch.y is None:
+ raise MissingLabelException()
+
+ if atomref is None:
+ return batch.y.clone()
+
+ atomref_energy = scatter(atomref[batch.z], batch.batch, dim=0)
+ return (batch.y.squeeze() - atomref_energy.squeeze()).clone()
+
+ data = tqdm(
+ self._get_dataloader(self.train_dataset, "val", store_dataloader=False),
+ desc="computing mean and std",
+ )
+ try:
+ atomref = self.atomref if self.hparams["prior_model"] == "Atomref" else None
+ ys = torch.cat([get_label(batch, atomref) for batch in data])
+ except MissingLabelException:
+ rank_zero_warn(
+ "Standardize is true but failed to compute dataset mean and "
+ "standard deviation. Maybe the dataset only contains forces."
+ )
+ return None
+
+ self._mean = ys.mean(dim=0)
+ self._std = ys.std(dim=0)
+
+ def _prepare_Chignolin_dataset(self):
+
+ self.dataset = Chignolin(root=self.hparams["dataset_root"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_MD17_dataset(self):
+
+ self.dataset = MD17(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_MD22_dataset(self):
+
+ self.dataset = MD22(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_val_size = self.dataset.molecule_splits[self.hparams["dataset_arg"]]
+ train_size = round(train_val_size * 0.95)
+ val_size = train_val_size - train_size
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_Molecule3D_dataset(self):
+
+ self.dataset = Molecule3D(root=self.hparams["dataset_root"])
+ split_dict = self.dataset.get_idx_split(self.hparams['split_mode'])
+ idx_train = split_dict['train']
+ idx_val = split_dict['valid']
+ idx_test = split_dict['test']
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_QM9_dataset(self):
+
+ self.dataset = QM9(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
+ def _prepare_rMD17_dataset(self):
+
+ self.dataset = rMD17(root=self.hparams["dataset_root"], dataset_arg=self.hparams["dataset_arg"])
+ train_size = self.hparams["train_size"]
+ val_size = self.hparams["val_size"]
+
+ idx_train, idx_val, idx_test = make_splits(
+ len(self.dataset),
+ train_size,
+ val_size,
+ None,
+ self.hparams["seed"],
+ join(self.hparams["log_dir"], "splits.npz"),
+ self.hparams["splits"],
+ )
+
+ return idx_train, idx_val, idx_test
+
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/__init__.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..45771a1d31c6d7146392180316489d5a9c5ee121
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/__init__.py
@@ -0,0 +1,8 @@
+from .chignolin import Chignolin
+from .md17 import MD17
+from .md22 import MD22
+from .molecule3d import Molecule3D
+from .qm9 import QM9
+from .rmd17 import rMD17
+
+__all__ = ["Chignolin", "MD17", "MD22", "Molecule3D", "QM9", "rMD17"]
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/chignolin.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/chignolin.py
new file mode 100644
index 0000000000000000000000000000000000000000..b01c2fa6245b1156bb759f3e4b43a4a022008249
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/chignolin.py
@@ -0,0 +1,61 @@
+import numpy as np
+import torch
+from ase.units import Bohr, Hartree
+from torch_geometric.data import Data, InMemoryDataset
+from tqdm import trange
+
+
+class Chignolin(InMemoryDataset):
+
+ self_energies = {
+ 1: -0.496665677271,
+ 6: -37.8289474402,
+ 7: -54.5677547104,
+ 8: -75.0321126521,
+ 16: -398.063946327,
+ }
+
+ def __init__(self, root, transform=None, pre_transform=None):
+
+ super(Chignolin, self).__init__(root, transform, pre_transform)
+
+ self.data, self.slices = torch.load(self.processed_paths[0])
+
+ @property
+ def raw_file_names(self):
+ return [f'chignolin.npz']
+
+ @property
+ def processed_file_names(self):
+ return [f'chignolin.pt']
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+
+ data_npz = np.load(path)
+ concat_z = torch.from_numpy(data_npz["Z"]).long()
+ concat_positions = torch.from_numpy(data_npz["R"]).float()
+ energies = torch.from_numpy(data_npz["E"]).float()
+ concat_forces = torch.from_numpy(data_npz["F"]).float() * Hartree / Bohr
+ num_atoms = 166
+
+ samples = []
+ for index in trange(energies.shape[0]):
+ z = concat_z[index * num_atoms:(index + 1) * num_atoms]
+ ref_energy = torch.sum(torch.tensor([self.self_energies[int(atom)] for atom in z]))
+ pos = concat_positions[index * num_atoms:(index + 1) * num_atoms, :]
+ y = (energies[index] - ref_energy) * Hartree
+ # ! NOTE: Convert Engrad to Force
+ dy = -concat_forces[index * num_atoms:(index + 1) * num_atoms, :]
+ data = Data(z=z, pos=pos, y=y.reshape(1, 1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/md17.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/md17.py
new file mode 100644
index 0000000000000000000000000000000000000000..e028c5936d51e0b6a22cdaad798cb511edfe3daf
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/md17.py
@@ -0,0 +1,103 @@
+import os.path as osp
+
+import numpy as np
+import torch
+from pytorch_lightning.utilities import rank_zero_warn
+from torch_geometric.data import Data, InMemoryDataset, download_url
+from tqdm import tqdm
+
+
+class MD17(InMemoryDataset):
+ """
+ Machine learning of accurate energy-conserving molecular force fields (Chmiela et al. 2017)
+ This class provides functionality for loading MD trajectories from the original dataset, not the revised versions.
+ See http://www.quantum-machine.org/gdml/#datasets for details.
+ """
+
+ raw_url = "http://www.quantum-machine.org/gdml/data/npz/"
+
+ molecule_files = dict(
+ aspirin="md17_aspirin.npz",
+ ethanol="md17_ethanol.npz",
+ malonaldehyde="md17_malonaldehyde.npz",
+ naphthalene="md17_naphthalene.npz",
+ salicylic_acid="md17_salicylic.npz",
+ toluene="md17_toluene.npz",
+ uracil="md17_uracil.npz",
+ )
+
+ available_molecules = list(molecule_files.keys())
+
+ def __init__(self, root, transform=None, pre_transform=None, dataset_arg=None):
+ assert dataset_arg is not None, (
+ "Please provide the desired comma separated molecule(s) through"
+ f"'dataset_arg'. Available molecules are {', '.join(MD17.available_molecules)} "
+ "or 'all' to train on the combined dataset."
+ )
+
+ if dataset_arg == "all":
+ dataset_arg = ",".join(MD17.available_molecules)
+ self.molecules = dataset_arg.split(",")
+
+ if len(self.molecules) > 1:
+ rank_zero_warn(
+ "MD17 molecules have different reference energies, "
+ "which is not accounted for during training."
+ )
+
+ super(MD17, self).__init__(osp.join(root, dataset_arg), transform, pre_transform)
+
+ self.offsets = [0]
+ self.data_all, self.slices_all = [], []
+ for path in self.processed_paths:
+ data, slices = torch.load(path)
+ self.data_all.append(data)
+ self.slices_all.append(slices)
+ self.offsets.append(len(slices[list(slices.keys())[0]]) - 1 + self.offsets[-1])
+
+ def len(self):
+ return sum(len(slices[list(slices.keys())[0]]) - 1 for slices in self.slices_all)
+
+ def get(self, idx):
+ data_idx = 0
+ while data_idx < len(self.data_all) - 1 and idx >= self.offsets[data_idx + 1]:
+ data_idx += 1
+ self.data = self.data_all[data_idx]
+ self.slices = self.slices_all[data_idx]
+ return super(MD17, self).get(idx - self.offsets[data_idx])
+
+ @property
+ def raw_file_names(self):
+ return [MD17.molecule_files[mol] for mol in self.molecules]
+
+ @property
+ def processed_file_names(self):
+ return [f"md17-{mol}.pt" for mol in self.molecules]
+
+ def download(self):
+ for file_name in self.raw_file_names:
+ download_url(MD17.raw_url + file_name, self.raw_dir)
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+ data_npz = np.load(path)
+ z = torch.from_numpy(data_npz["z"]).long()
+ positions = torch.from_numpy(data_npz["R"]).float()
+ energies = torch.from_numpy(data_npz["E"]).float()
+ forces = torch.from_numpy(data_npz["F"]).float()
+
+ samples = []
+ for pos, y, dy in tqdm(zip(positions, energies, forces), total=energies.size(0)):
+
+ data = Data(z=z, pos=pos, y=y.unsqueeze(1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/md22.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/md22.py
new file mode 100644
index 0000000000000000000000000000000000000000..3cd81e65fc1a875f3ee5b522ff2b5e68a2fba8fb
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/md22.py
@@ -0,0 +1,86 @@
+import os.path as osp
+
+import numpy as np
+import torch
+from torch_geometric.data import Data, InMemoryDataset, download_url
+from tqdm import tqdm
+
+
+class MD22(InMemoryDataset):
+ def __init__(self, root, dataset_arg=None, transform=None, pre_transform=None):
+
+ self.dataset_arg = dataset_arg
+
+ super(MD22, self).__init__(osp.join(root, dataset_arg), transform, pre_transform)
+
+ self.data, self.slices = torch.load(self.processed_paths[0])
+
+ @property
+ def molecule_names(self):
+
+ molecule_names = dict(
+ Ac_Ala3_NHMe="md22_Ac-Ala3-NHMe.npz",
+ DHA="md22_DHA.npz",
+ stachyose="md22_stachyose.npz",
+ AT_AT="md22_AT-AT.npz",
+ AT_AT_CG_CG="md22_AT-AT-CG-CG.npz",
+ buckyball_catcher="md22_buckyball-catcher.npz",
+ double_walled_nanotube="md22_dw_nanotube.npz"
+ )
+
+ return molecule_names
+
+ @property
+ def raw_file_names(self):
+ return [self.molecule_names[self.dataset_arg]]
+
+ @property
+ def processed_file_names(self):
+ return [f"md22_{self.dataset_arg}.pt"]
+
+ @property
+ def base_url(self):
+ return "http://www.quantum-machine.org/gdml/data/npz/"
+
+ def download(self):
+
+ download_url(self.base_url + self.molecule_names[self.dataset_arg], self.raw_dir)
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+ data_npz = np.load(path)
+ z = torch.from_numpy(data_npz["z"]).long()
+ positions = torch.from_numpy(data_npz["R"]).float()
+ energies = torch.from_numpy(data_npz["E"]).float()
+ forces = torch.from_numpy(data_npz["F"]).float()
+
+ samples = []
+ for pos, y, dy in tqdm(zip(positions, energies, forces), total=energies.size(0)):
+
+ data = Data(z=z, pos=pos, y=y.unsqueeze(1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
+
+ @property
+ def molecule_splits(self):
+ """
+ Splits refer to MD22 https://arxiv.org/pdf/2209.14865.pdf
+ """
+ return dict(
+ Ac_Ala3_NHMe=6000,
+ DHA=8000,
+ stachyose=8000,
+ AT_AT=3000,
+ AT_AT_CG_CG=2000,
+ buckyball_catcher=600,
+ double_walled_nanotube=800
+ )
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/molecule3d.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/molecule3d.py
new file mode 100644
index 0000000000000000000000000000000000000000..01c38045d8c44ad839b2d7ac067f94e79fd25456
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/molecule3d.py
@@ -0,0 +1,124 @@
+import json
+import os.path as osp
+from multiprocessing import Pool
+
+import numpy as np
+import pandas as pd
+import torch
+from ogb.utils.features import atom_to_feature_vector, bond_to_feature_vector
+from rdkit import Chem
+from torch_geometric.data import Data, InMemoryDataset
+from tqdm import tqdm
+
+
+class Molecule3D(InMemoryDataset):
+
+ def __init__(
+ self,
+ root,
+ transform=None,
+ pre_transform=None,
+ pre_filter=None,
+ **kwargs,
+ ):
+
+ self.root = root
+ super(Molecule3D, self).__init__(root, transform, pre_transform, pre_filter)
+ self.data, self.slices = torch.load(self.processed_paths[0])
+
+ @property
+ def processed_file_names(self):
+ return 'molecule3d.pt'
+
+ def process(self):
+
+ data_list = []
+ sdf_paths = [
+ osp.join(self.raw_dir, 'combined_mols_0_to_1000000.sdf'),
+ osp.join(self.raw_dir, 'combined_mols_1000000_to_2000000.sdf'),
+ osp.join(self.raw_dir, 'combined_mols_2000000_to_3000000.sdf'),
+ osp.join(self.raw_dir, 'combined_mols_3000000_to_3899647.sdf')
+ ]
+ suppl_list = [Chem.SDMolSupplier(p, removeHs=False, sanitize=True) for p in sdf_paths]
+
+
+ target_path = osp.join(self.raw_dir, 'properties.csv')
+ target_df = pd.read_csv(target_path)
+
+ abs_idx = -1
+
+ for i, suppl in enumerate(suppl_list):
+ with Pool(processes=120) as pool:
+ iter = pool.imap(self.mol2graph, suppl)
+ for j, graph in tqdm(enumerate(iter), total=len(suppl)):
+ abs_idx += 1
+
+ data = Data()
+ data.__num_nodes__ = int(graph['num_nodes'])
+
+ # Required by GNNs
+ data.edge_index = torch.from_numpy(graph['edge_index']).to(torch.int64)
+ data.edge_attr = torch.from_numpy(graph['edge_feat']).to(torch.int64)
+ data.x = torch.from_numpy(graph['node_feat']).to(torch.int64)
+ data.y = torch.FloatTensor([target_df.iloc[abs_idx, 6]]).unsqueeze(1)
+
+ # Required by ViSNet
+ data.pos = torch.tensor(graph['position'], dtype=torch.float32)
+ data.z = torch.tensor(graph['z'], dtype=torch.int64)
+ data_list.append(data)
+
+ torch.save(self.collate(data_list), self.processed_paths[0])
+
+ def get_idx_split(self, split_mode='random'):
+ assert split_mode in ['random', 'scaffold']
+ split_dict = json.load(open(osp.join(self.raw_dir, f'{split_mode}_split_inds.json'), 'r'))
+ for key, values in split_dict.items():
+ split_dict[key] = torch.tensor(values)
+ return split_dict
+
+ def mol2graph(self, mol):
+ # atoms
+ atom_features_list = []
+ for atom in mol.GetAtoms():
+ atom_features_list.append(atom_to_feature_vector(atom))
+ x = np.array(atom_features_list, dtype = np.int64)
+
+ coords = mol.GetConformer().GetPositions()
+ z = [atom.GetAtomicNum() for atom in mol.GetAtoms()]
+
+ # bonds
+ num_bond_features = 3 # bond type, bond stereo, is_conjugated
+ if len(mol.GetBonds()) > 0: # mol has bonds
+ edges_list = []
+ edge_features_list = []
+ for bond in mol.GetBonds():
+ i = bond.GetBeginAtomIdx()
+ j = bond.GetEndAtomIdx()
+
+ edge_feature = bond_to_feature_vector(bond)
+
+ # add edges in both directions
+ edges_list.append((i, j))
+ edge_features_list.append(edge_feature)
+ edges_list.append((j, i))
+ edge_features_list.append(edge_feature)
+
+ # data.edge_index: Graph connectivity in COO format with shape [2, num_edges]
+ edge_index = np.array(edges_list, dtype = np.int64).T
+
+ # data.edge_attr: Edge feature matrix with shape [num_edges, num_edge_features]
+ edge_attr = np.array(edge_features_list, dtype = np.int64)
+
+ else: # mol has no bonds
+ edge_index = np.empty((2, 0), dtype = np.int64)
+ edge_attr = np.empty((0, num_bond_features), dtype = np.int64)
+
+ graph = dict()
+ graph['edge_index'] = edge_index
+ graph['edge_feat'] = edge_attr
+ graph['node_feat'] = x
+ graph['num_nodes'] = len(x)
+ graph['position'] = coords
+ graph['z'] = z
+
+ return graph
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/qm9.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/qm9.py
new file mode 100644
index 0000000000000000000000000000000000000000..439a289378d000ab592b0a5d2fb4ff986a44474d
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/qm9.py
@@ -0,0 +1,39 @@
+import torch
+from torch_geometric.datasets import QM9 as QM9_geometric
+from torch_geometric.nn.models.schnet import qm9_target_dict
+from torch_geometric.transforms import Compose
+
+
+class QM9(QM9_geometric):
+ def __init__(self, root, transform=None, pre_transform=None, pre_filter=None, dataset_arg=None):
+ assert dataset_arg is not None, (
+ "Please pass the desired property to "
+ 'train on via "dataset_arg". Available '
+ f'properties are {", ".join(qm9_target_dict.values())}.'
+ )
+
+ self.label = dataset_arg
+ label2idx = dict(zip(qm9_target_dict.values(), qm9_target_dict.keys()))
+ self.label_idx = label2idx[self.label]
+
+ if transform is None:
+ transform = self._filter_label
+ else:
+ transform = Compose([transform, self._filter_label])
+
+ super(QM9, self).__init__(root, transform=transform, pre_transform=pre_transform, pre_filter=pre_filter)
+
+ def get_atomref(self, max_z=100):
+ atomref = self.atomref(self.label_idx)
+ if atomref is None:
+ return None
+ if atomref.size(0) != max_z:
+ tmp = torch.zeros(max_z).unsqueeze(1)
+ idx = min(max_z, atomref.size(0))
+ tmp[:idx] = atomref[:idx]
+ return tmp
+ return atomref
+
+ def _filter_label(self, batch):
+ batch.y = batch.y[:, self.label_idx].unsqueeze(1)
+ return batch
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/rmd17.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/rmd17.py
new file mode 100644
index 0000000000000000000000000000000000000000..8803bf51f5ced25477c18aba481d35c6bd5e0edf
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/datasets/rmd17.py
@@ -0,0 +1,106 @@
+
+import os
+import os.path as osp
+
+import numpy as np
+import torch
+from pytorch_lightning.utilities import rank_zero_warn
+from torch_geometric.data import Data, InMemoryDataset, download_url, extract_tar
+from tqdm import tqdm
+
+
+class rMD17(InMemoryDataset):
+
+ revised_url = ('https://archive.materialscloud.org/record/'
+ 'file?filename=rmd17.tar.bz2&record_id=466')
+
+ molecule_files = dict(
+ aspirin='rmd17_aspirin.npz',
+ azobenzene='rmd17_azobenzene.npz',
+ benzene='rmd17_benzene.npz',
+ ethanol='rmd17_ethanol.npz',
+ malonaldehyde='rmd17_malonaldehyde.npz',
+ naphthalene='rmd17_naphthalene.npz',
+ paracetamol='rmd17_paracetamol.npz',
+ salicylic='rmd17_salicylic.npz',
+ toluene='rmd17_toluene.npz',
+ uracil='rmd17_uracil.npz',
+ )
+
+ available_molecules = list(molecule_files.keys())
+
+ def __init__(self, root, transform=None, pre_transform=None, dataset_arg=None):
+ assert dataset_arg is not None, (
+ "Please provide the desired comma separated molecule(s) through"
+ f"'dataset_arg'. Available molecules are {', '.join(rMD17.available_molecules)} "
+ "or 'all' to train on the combined dataset."
+ )
+
+ if dataset_arg == "all":
+ dataset_arg = ",".join(rMD17.available_molecules)
+ self.molecules = dataset_arg.split(",")
+
+ if len(self.molecules) > 1:
+ rank_zero_warn(
+ "MD17 molecules have different reference energies, "
+ "which is not accounted for during training."
+ )
+
+ super(rMD17, self).__init__(osp.join(root, dataset_arg), transform, pre_transform)
+
+ self.offsets = [0]
+ self.data_all, self.slices_all = [], []
+ for path in self.processed_paths:
+ data, slices = torch.load(path)
+ self.data_all.append(data)
+ self.slices_all.append(slices)
+ self.offsets.append(len(slices[list(slices.keys())[0]]) - 1 + self.offsets[-1])
+
+ def len(self):
+ return sum(len(slices[list(slices.keys())[0]]) - 1 for slices in self.slices_all)
+
+ def get(self, idx):
+ data_idx = 0
+ while data_idx < len(self.data_all) - 1 and idx >= self.offsets[data_idx + 1]:
+ data_idx += 1
+ self.data = self.data_all[data_idx]
+ self.slices = self.slices_all[data_idx]
+ return super(rMD17, self).get(idx - self.offsets[data_idx])
+
+ @property
+ def raw_file_names(self):
+ return [osp.join('rmd17', 'npz_data', rMD17.molecule_files[mol]) for mol in self.molecules]
+
+ @property
+ def processed_file_names(self):
+ return [f"rmd17-{mol}.pt" for mol in self.molecules]
+
+ def download(self):
+ path = download_url(self.revised_url, self.raw_dir)
+ extract_tar(path, self.raw_dir, mode='r:bz2')
+ os.unlink(path)
+
+ def process(self):
+ for path, processed_path in zip(self.raw_paths, self.processed_paths):
+ data_npz = np.load(path)
+ z = torch.from_numpy(data_npz["nuclear_charges"]).long()
+ positions = torch.from_numpy(data_npz["coords"]).float()
+ energies = torch.from_numpy(data_npz["energies"]).float()
+ forces = torch.from_numpy(data_npz["forces"]).float()
+ energies.unsqueeze_(1)
+
+ samples = []
+ for pos, y, dy in tqdm(zip(positions, energies, forces), total=energies.size(0)):
+
+ data = Data(z=z, pos=pos, y=y.unsqueeze(1), dy=dy)
+
+ if self.pre_filter is not None:
+ data = self.pre_filter(data)
+
+ if self.pre_transform is not None:
+ data = self.pre_transform(data)
+
+ samples.append(data)
+
+ data, slices = self.collate(samples)
+ torch.save((data, slices), processed_path)
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/__init__.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..8bec4726b70b24e0945b97ae5d0f892e3c8b8234
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/__init__.py
@@ -0,0 +1 @@
+__all__ = ["ViSNetBlock"]
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/output_modules.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/output_modules.py
new file mode 100644
index 0000000000000000000000000000000000000000..756ce87dc3893e74d82983436fb04216ba7158d6
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/output_modules.py
@@ -0,0 +1,226 @@
+from abc import ABCMeta, abstractmethod
+
+import ase
+import torch
+import torch.nn as nn
+from torch_scatter import scatter
+
+from visnet.models.utils import act_class_mapping
+
+__all__ = ["Scalar", "DipoleMoment", "ElectronicSpatialExtent", "VectorOutput"]
+
+
+class GatedEquivariantBlock(nn.Module):
+ """
+ Gated Equivariant Block as defined in Schütt et al. (2021):
+ Equivariant message passing for the prediction of tensorial properties and molecular spectra
+ """
+ def __init__(
+ self,
+ hidden_channels,
+ out_channels,
+ intermediate_channels=None,
+ activation="silu",
+ scalar_activation=False,
+ ):
+ super(GatedEquivariantBlock, self).__init__()
+ self.out_channels = out_channels
+
+ if intermediate_channels is None:
+ intermediate_channels = hidden_channels
+
+ self.vec1_proj = nn.Linear(hidden_channels, hidden_channels, bias=False)
+ self.vec2_proj = nn.Linear(hidden_channels, out_channels, bias=False)
+
+ act_class = act_class_mapping[activation]
+ self.update_net = nn.Sequential(
+ nn.Linear(hidden_channels * 2, intermediate_channels),
+ act_class(),
+ nn.Linear(intermediate_channels, out_channels * 2),
+ )
+
+ self.act = act_class() if scalar_activation else None
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.vec1_proj.weight)
+ nn.init.xavier_uniform_(self.vec2_proj.weight)
+ nn.init.xavier_uniform_(self.update_net[0].weight)
+ self.update_net[0].bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.update_net[2].weight)
+ self.update_net[2].bias.data.fill_(0)
+
+ def forward(self, x, v):
+ vec1 = torch.norm(self.vec1_proj(v), dim=-2)
+ vec2 = self.vec2_proj(v)
+
+ x = torch.cat([x, vec1], dim=-1)
+ x, v = torch.split(self.update_net(x), self.out_channels, dim=-1)
+ v = v.unsqueeze(1) * vec2
+
+ if self.act is not None:
+ x = self.act(x)
+ return x, v
+
+
+class OutputModel(nn.Module, metaclass=ABCMeta):
+ def __init__(self, allow_prior_model):
+ super(OutputModel, self).__init__()
+ self.allow_prior_model = allow_prior_model
+
+ def reset_parameters(self):
+ pass
+
+ @abstractmethod
+ def pre_reduce(self, x, v, z, pos, batch):
+ return
+
+ def post_reduce(self, x):
+ return x
+
+
+class Scalar(OutputModel):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=True):
+ super(Scalar, self).__init__(allow_prior_model=allow_prior_model)
+ act_class = act_class_mapping[activation]
+ self.output_network = nn.Sequential(
+ nn.Linear(hidden_channels, hidden_channels // 2),
+ act_class(),
+ nn.Linear(hidden_channels // 2, 1),
+ )
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.output_network[0].weight)
+ self.output_network[0].bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.output_network[2].weight)
+ self.output_network[2].bias.data.fill_(0)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ # include v in output to make sure all parameters have a gradient
+ return self.output_network(x)
+
+
+class EquivariantScalar(OutputModel):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=True):
+ super(EquivariantScalar, self).__init__(allow_prior_model=allow_prior_model)
+ self.output_network = nn.ModuleList([
+ GatedEquivariantBlock(
+ hidden_channels,
+ hidden_channels // 2,
+ activation=activation,
+ scalar_activation=True,
+ ),
+ GatedEquivariantBlock(
+ hidden_channels // 2,
+ 1,
+ activation=activation,
+ scalar_activation=False,
+ ),
+ ])
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ for layer in self.output_network:
+ layer.reset_parameters()
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ for layer in self.output_network:
+ x, v = layer(x, v)
+ # include v in output to make sure all parameters have a gradient
+ return x + v.sum() * 0
+
+
+class DipoleMoment(Scalar):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(DipoleMoment, self).__init__(hidden_channels, activation, allow_prior_model=allow_prior_model)
+ atomic_mass = torch.from_numpy(ase.data.atomic_masses).float()
+ self.register_buffer("atomic_mass", atomic_mass)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ x = self.output_network(x)
+
+ # Get center of mass.
+ mass = self.atomic_mass[z].view(-1, 1)
+ c = scatter(mass * pos, batch, dim=0) / scatter(mass, batch, dim=0)
+ x = x * (pos - c[batch])
+ return x
+
+ def post_reduce(self, x):
+ return torch.norm(x, dim=-1, keepdim=True)
+
+
+class EquivariantDipoleMoment(EquivariantScalar):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(EquivariantDipoleMoment, self).__init__(hidden_channels, activation, allow_prior_model=allow_prior_model)
+ atomic_mass = torch.from_numpy(ase.data.atomic_masses).float()
+ self.register_buffer("atomic_mass", atomic_mass)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ if v.shape[1] == 8:
+ l1_v, l2_v = torch.split(v, [3, 5], dim=1)
+ else:
+ l1_v, l2_v = v, torch.zeros(v.shape[0], 5, v.shape[2])
+
+ for layer in self.output_network:
+ x, l1_v = layer(x, l1_v)
+
+ # Get center of mass.
+ mass = self.atomic_mass[z].view(-1, 1)
+ c = scatter(mass * pos, batch, dim=0) / scatter(mass, batch, dim=0)
+ x = x * (pos - c[batch])
+ return x + l1_v.squeeze() + l2_v.sum() * 0
+
+ def post_reduce(self, x):
+ return torch.norm(x, dim=-1, keepdim=True)
+
+
+class ElectronicSpatialExtent(OutputModel):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(ElectronicSpatialExtent, self).__init__(allow_prior_model=False)
+ act_class = act_class_mapping[activation]
+ self.output_network = nn.Sequential(
+ nn.Linear(hidden_channels, hidden_channels // 2),
+ act_class(),
+ nn.Linear(hidden_channels // 2, 1),
+ )
+ atomic_mass = torch.from_numpy(ase.data.atomic_masses).float()
+ self.register_buffer("atomic_mass", atomic_mass)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.output_network[0].weight)
+ self.output_network[0].bias.data.fill_(0)
+ nn.init.xavier_uniform_(self.output_network[2].weight)
+ self.output_network[2].bias.data.fill_(0)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ x = self.output_network(x)
+
+ # Get center of mass.
+ mass = self.atomic_mass[z].view(-1, 1)
+ c = scatter(mass * pos, batch, dim=0) / scatter(mass, batch, dim=0)
+
+ x = torch.norm(pos - c[batch], dim=1, keepdim=True) ** 2 * x
+ return x
+
+
+class EquivariantElectronicSpatialExtent(ElectronicSpatialExtent):
+ pass
+
+
+class EquivariantVectorOutput(EquivariantScalar):
+ def __init__(self, hidden_channels, activation="silu", allow_prior_model=False):
+ super(EquivariantVectorOutput, self).__init__(hidden_channels, activation, allow_prior_model=allow_prior_model)
+
+ def pre_reduce(self, x, v, z, pos, batch):
+ for layer in self.output_network:
+ x, v = layer(x, v)
+ # Return shape: (num_atoms, 3)
+ if v.shape[1] == 8:
+ l1_v, l2_v = torch.split(v.squeeze(), [3, 5], dim=1)
+ return l1_v + x.sum() * 0 + l2_v.sum() * 0
+ else:
+ return v + x.sum() * 0
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/utils.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/utils.py
new file mode 100644
index 0000000000000000000000000000000000000000..8b74e46c8c5caaf72d71d29a64c0fc1a0cb26647
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/models/utils.py
@@ -0,0 +1,294 @@
+import math
+
+import torch
+import torch.nn as nn
+import torch.nn.functional as F
+from torch_cluster import radius_graph
+from torch_geometric.nn import MessagePassing
+
+
+class CosineCutoff(nn.Module):
+
+ def __init__(self, cutoff):
+ super(CosineCutoff, self).__init__()
+
+ self.cutoff = cutoff
+
+ def forward(self, distances):
+ cutoffs = 0.5 * (torch.cos(distances * math.pi / self.cutoff) + 1.0)
+ cutoffs = cutoffs * (distances < self.cutoff).float()
+ return cutoffs
+
+
+class ExpNormalSmearing(nn.Module):
+ def __init__(self, cutoff=5.0, num_rbf=50, trainable=True):
+ super(ExpNormalSmearing, self).__init__()
+ self.cutoff = cutoff
+ self.num_rbf = num_rbf
+ self.trainable = trainable
+
+ self.cutoff_fn = CosineCutoff(cutoff)
+ self.alpha = 5.0 / cutoff
+
+ means, betas = self._initial_params()
+ if trainable:
+ self.register_parameter("means", nn.Parameter(means))
+ self.register_parameter("betas", nn.Parameter(betas))
+ else:
+ self.register_buffer("means", means)
+ self.register_buffer("betas", betas)
+
+ def _initial_params(self):
+ start_value = torch.exp(torch.scalar_tensor(-self.cutoff))
+ means = torch.linspace(start_value, 1, self.num_rbf)
+ betas = torch.tensor([(2 / self.num_rbf * (1 - start_value)) ** -2] * self.num_rbf)
+ return means, betas
+
+ def reset_parameters(self):
+ means, betas = self._initial_params()
+ self.means.data.copy_(means)
+ self.betas.data.copy_(betas)
+
+ def forward(self, dist):
+ dist = dist.unsqueeze(-1)
+ return self.cutoff_fn(dist) * torch.exp(-self.betas * (torch.exp(self.alpha * (-dist)) - self.means) ** 2)
+
+
+class GaussianSmearing(nn.Module):
+ def __init__(self, cutoff=5.0, num_rbf=50, trainable=True):
+ super(GaussianSmearing, self).__init__()
+ self.cutoff = cutoff
+ self.num_rbf = num_rbf
+ self.trainable = trainable
+
+ offset, coeff = self._initial_params()
+ if trainable:
+ self.register_parameter("coeff", nn.Parameter(coeff))
+ self.register_parameter("offset", nn.Parameter(offset))
+ else:
+ self.register_buffer("coeff", coeff)
+ self.register_buffer("offset", offset)
+
+ def _initial_params(self):
+ offset = torch.linspace(0, self.cutoff, self.num_rbf)
+ coeff = -0.5 / (offset[1] - offset[0]) ** 2
+ return offset, coeff
+
+ def reset_parameters(self):
+ offset, coeff = self._initial_params()
+ self.offset.data.copy_(offset)
+ self.coeff.data.copy_(coeff)
+
+ def forward(self, dist):
+ dist = dist.unsqueeze(-1) - self.offset
+ return torch.exp(self.coeff * torch.pow(dist, 2))
+
+
+rbf_class_mapping = {"gauss": GaussianSmearing, "expnorm": ExpNormalSmearing}
+
+
+class ShiftedSoftplus(nn.Module):
+ def __init__(self):
+ super(ShiftedSoftplus, self).__init__()
+ self.shift = torch.log(torch.tensor(2.0)).item()
+
+ def forward(self, x):
+ return F.softplus(x) - self.shift
+
+
+class Swish(nn.Module):
+ def __init__(self):
+ super(Swish, self).__init__()
+
+ def forward(self, x):
+ return x * torch.sigmoid(x)
+
+
+act_class_mapping = {"ssp": ShiftedSoftplus, "silu": nn.SiLU, "tanh": nn.Tanh, "sigmoid": nn.Sigmoid, "swish": Swish}
+
+
+class Sphere(nn.Module):
+
+ def __init__(self, l=2):
+ super(Sphere, self).__init__()
+ self.l = l
+
+ def forward(self, edge_vec):
+ edge_sh = self._spherical_harmonics(self.l, edge_vec[..., 0], edge_vec[..., 1], edge_vec[..., 2])
+ return edge_sh
+
+ @staticmethod
+ def _spherical_harmonics(lmax: int, x: torch.Tensor, y: torch.Tensor, z: torch.Tensor) -> torch.Tensor:
+
+ sh_1_0, sh_1_1, sh_1_2 = x, y, z
+
+ if lmax == 1:
+ return torch.stack([sh_1_0, sh_1_1, sh_1_2], dim=-1)
+
+ sh_2_0 = math.sqrt(3.0) * x * z
+ sh_2_1 = math.sqrt(3.0) * x * y
+ y2 = y.pow(2)
+ x2z2 = x.pow(2) + z.pow(2)
+ sh_2_2 = y2 - 0.5 * x2z2
+ sh_2_3 = math.sqrt(3.0) * y * z
+ sh_2_4 = math.sqrt(3.0) / 2.0 * (z.pow(2) - x.pow(2))
+
+ if lmax == 2:
+ return torch.stack([sh_1_0, sh_1_1, sh_1_2, sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4], dim=-1)
+
+
+class VecLayerNorm(nn.Module):
+ def __init__(self, hidden_channels, trainable, norm_type="max_min"):
+ super(VecLayerNorm, self).__init__()
+
+ self.hidden_channels = hidden_channels
+ self.eps = 1e-12
+
+ weight = torch.ones(self.hidden_channels)
+ if trainable:
+ self.register_parameter("weight", nn.Parameter(weight))
+ else:
+ self.register_buffer("weight", weight)
+
+ if norm_type == "rms":
+ self.norm = self.rms_norm
+ elif norm_type == "max_min":
+ self.norm = self.max_min_norm
+ else:
+ self.norm = self.none_norm
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ weight = torch.ones(self.hidden_channels)
+ self.weight.data.copy_(weight)
+
+ def none_norm(self, vec):
+ return vec
+
+ def rms_norm(self, vec):
+ # vec: (num_atoms, 3 or 5, hidden_channels)
+ dist = torch.norm(vec, dim=1)
+
+ if (dist == 0).all():
+ return torch.zeros_like(vec)
+
+ dist = dist.clamp(min=self.eps)
+ dist = torch.sqrt(torch.mean(dist ** 2, dim=-1))
+ return vec / F.relu(dist).unsqueeze(-1).unsqueeze(-1)
+
+ def max_min_norm(self, vec):
+ # vec: (num_atoms, 3 or 5, hidden_channels)
+ dist = torch.norm(vec, dim=1, keepdim=True)
+
+ if (dist == 0).all():
+ return torch.zeros_like(vec)
+
+ dist = dist.clamp(min=self.eps)
+ direct = vec / dist
+
+ max_val, _ = torch.max(dist, dim=-1)
+ min_val, _ = torch.min(dist, dim=-1)
+ delta = (max_val - min_val).view(-1)
+ delta = torch.where(delta == 0, torch.ones_like(delta), delta)
+ dist = (dist - min_val.view(-1, 1, 1)) / delta.view(-1, 1, 1)
+
+ return F.relu(dist) * direct
+
+ def forward(self, vec):
+ # vec: (num_atoms, 3 or 8, hidden_channels)
+ if vec.shape[1] == 3:
+ vec = self.norm(vec)
+ return vec * self.weight.unsqueeze(0).unsqueeze(0)
+ elif vec.shape[1] == 8:
+ vec1, vec2 = torch.split(vec, [3, 5], dim=1)
+ vec1 = self.norm(vec1)
+ vec2 = self.norm(vec2)
+ vec = torch.cat([vec1, vec2], dim=1)
+ return vec * self.weight.unsqueeze(0).unsqueeze(0)
+ else:
+ raise ValueError("VecLayerNorm only support 3 or 8 channels")
+
+
+class Distance(nn.Module):
+ def __init__(self, cutoff, max_num_neighbors=32, loop=True):
+ super(Distance, self).__init__()
+ self.cutoff = cutoff
+ self.max_num_neighbors = max_num_neighbors
+ self.loop = loop
+
+ def forward(self, pos, batch):
+ edge_index = radius_graph(pos, r=self.cutoff, batch=batch, loop=self.loop, max_num_neighbors=self.max_num_neighbors)
+ edge_vec = pos[edge_index[0]] - pos[edge_index[1]]
+
+ if self.loop:
+ mask = edge_index[0] != edge_index[1]
+ edge_weight = torch.zeros(edge_vec.size(0), device=edge_vec.device)
+ edge_weight[mask] = torch.norm(edge_vec[mask], dim=-1)
+ else:
+ edge_weight = torch.norm(edge_vec, dim=-1)
+
+ return edge_index, edge_weight, edge_vec
+
+
+class NeighborEmbedding(MessagePassing):
+ def __init__(self, hidden_channels, num_rbf, cutoff, max_z=100):
+ super(NeighborEmbedding, self).__init__(aggr="add")
+ self.embedding = nn.Embedding(max_z, hidden_channels)
+ self.distance_proj = nn.Linear(num_rbf, hidden_channels)
+ self.combine = nn.Linear(hidden_channels * 2, hidden_channels)
+ self.cutoff = CosineCutoff(cutoff)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ self.embedding.reset_parameters()
+ nn.init.xavier_uniform_(self.distance_proj.weight)
+ nn.init.xavier_uniform_(self.combine.weight)
+ self.distance_proj.bias.data.fill_(0)
+ self.combine.bias.data.fill_(0)
+
+ def forward(self, z, x, edge_index, edge_weight, edge_attr):
+ # remove self loops
+ mask = edge_index[0] != edge_index[1]
+ if not mask.all():
+ edge_index = edge_index[:, mask]
+ edge_weight = edge_weight[mask]
+ edge_attr = edge_attr[mask]
+
+ C = self.cutoff(edge_weight)
+ W = self.distance_proj(edge_attr) * C.view(-1, 1)
+
+ x_neighbors = self.embedding(z)
+ # propagate_type: (x: Tensor, W: Tensor)
+ x_neighbors = self.propagate(edge_index, x=x_neighbors, W=W, size=None)
+ x_neighbors = self.combine(torch.cat([x, x_neighbors], dim=1))
+ return x_neighbors
+
+ def message(self, x_j, W):
+ return x_j * W
+
+
+class EdgeEmbedding(MessagePassing):
+
+ def __init__(self, num_rbf, hidden_channels):
+ super(EdgeEmbedding, self).__init__(aggr=None)
+ self.edge_proj = nn.Linear(num_rbf, hidden_channels)
+
+ self.reset_parameters()
+
+ def reset_parameters(self):
+ nn.init.xavier_uniform_(self.edge_proj.weight)
+ self.edge_proj.bias.data.fill_(0)
+
+ def forward(self, edge_index, edge_attr, x):
+ # propagate_type: (x: Tensor, edge_attr: Tensor)
+ out = self.propagate(edge_index, x=x, edge_attr=edge_attr)
+ return out
+
+ def message(self, x_i, x_j, edge_attr):
+ return (x_i + x_j) * self.edge_proj(edge_attr)
+
+ def aggregate(self, features, index):
+ # no aggregate
+ return features
\ No newline at end of file
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/priors.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/priors.py
new file mode 100644
index 0000000000000000000000000000000000000000..e0e2fc19331cdc09d89e4bc0d9a5c6bed4678ffe
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/priors.py
@@ -0,0 +1,80 @@
+from abc import ABCMeta, abstractmethod
+
+import torch
+import torch.nn as nn
+from pytorch_lightning.utilities import rank_zero_warn
+
+__all__ = ["Atomref"]
+
+
+class BasePrior(nn.Module, metaclass=ABCMeta):
+ """
+ Base class for prior models.
+ Derive this class to make custom prior models, which take some arguments and a dataset as input.
+ As an example, have a look at the `torchmdnet.priors.Atomref` prior.
+ """
+
+ def __init__(self):
+ super(BasePrior, self).__init__()
+
+ @abstractmethod
+ def get_init_args(self):
+ """
+ A function that returns all required arguments to construct a prior object.
+ The values should be returned inside a dict with the keys being the arguments' names.
+ All values should also be saveable in a .yaml file as this is used to reconstruct the
+ prior model from a checkpoint file.
+ """
+ return
+
+ @abstractmethod
+ def forward(self, x, z):
+ """
+ Forward method of the prior model.
+
+ Args:
+ x (torch.Tensor): scalar atomwise predictions from the model.
+ z (torch.Tensor): atom types of all atoms.
+
+ Returns:
+ torch.Tensor: updated scalar atomwise predictions
+ """
+ return
+
+
+class Atomref(BasePrior):
+ """
+ Atomref prior model.
+ When using this in combination with some dataset, the dataset class must implement
+ the function `get_atomref`, which returns the atomic reference values as a tensor.
+ """
+
+ def __init__(self, max_z=None, dataset=None):
+ super(Atomref, self).__init__()
+ if max_z is None and dataset is None:
+ raise ValueError("Can't instantiate Atomref prior, all arguments are None.")
+ if dataset is None:
+ atomref = torch.zeros(max_z, 1)
+ else:
+ atomref = dataset.get_atomref()
+ if atomref is None:
+ rank_zero_warn(
+ "The atomref returned by the dataset is None, defaulting to zeros with max. "
+ "atomic number 99. Maybe atomref is not defined for the current target."
+ )
+ atomref = torch.zeros(100, 1)
+
+ if atomref.ndim == 1:
+ atomref = atomref.view(-1, 1)
+ self.register_buffer("initial_atomref", atomref)
+ self.atomref = nn.Embedding(len(atomref), 1)
+ self.atomref.weight.data.copy_(atomref)
+
+ def reset_parameters(self):
+ self.atomref.weight.data.copy_(self.initial_atomref)
+
+ def get_init_args(self):
+ return dict(max_z=self.initial_atomref.size(0))
+
+ def forward(self, x, z):
+ return x + self.atomref(z)
diff --git a/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/utils.py b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/utils.py
new file mode 100644
index 0000000000000000000000000000000000000000..3b65f1b7677ac1b3af95584fa7fec53f56b195a0
--- /dev/null
+++ b/examples/AutoMolecule3D_MD17/HEDGE-Net/visnet/utils.py
@@ -0,0 +1,125 @@
+import argparse
+import os
+from os.path import dirname
+
+import numpy as np
+import torch
+import yaml
+from pytorch_lightning.utilities import rank_zero_warn
+
+
+def train_val_test_split(dset_len, train_size, val_size, test_size, seed):
+
+ assert (train_size is None) + (val_size is None) + (test_size is None) <= 1, "Only one of train_size, val_size, test_size is allowed to be None."
+
+ is_float = (isinstance(train_size, float), isinstance(val_size, float), isinstance(test_size, float))
+
+ train_size = round(dset_len * train_size) if is_float[0] else train_size
+ val_size = round(dset_len * val_size) if is_float[1] else val_size
+ test_size = round(dset_len * test_size) if is_float[2] else test_size
+
+ if train_size is None:
+ train_size = dset_len - val_size - test_size
+ elif val_size is None:
+ val_size = dset_len - train_size - test_size
+ elif test_size is None:
+ test_size = dset_len - train_size - val_size
+
+ if train_size + val_size + test_size > dset_len:
+ if is_float[2]:
+ test_size -= 1
+ elif is_float[1]:
+ val_size -= 1
+ elif is_float[0]:
+ train_size -= 1
+
+ assert train_size >= 0 and val_size >= 0 and test_size >= 0, (
+ f"One of training ({train_size}), validation ({val_size}) or "
+ f"testing ({test_size}) splits ended up with a negative size."
+ )
+
+ total = train_size + val_size + test_size
+ assert dset_len >= total, f"The dataset ({dset_len}) is smaller than the combined split sizes ({total})."
+
+ if total < dset_len:
+ rank_zero_warn(f"{dset_len - total} samples were excluded from the dataset")
+
+ idxs = np.arange(dset_len, dtype=np.int64)
+ idxs = np.random.default_rng(seed).permutation(idxs)
+
+ idx_train = idxs[:train_size]
+ idx_val = idxs[train_size: train_size + val_size]
+ idx_test = idxs[train_size + val_size: total]
+
+ return np.array(idx_train), np.array(idx_val), np.array(idx_test)
+
+
+def make_splits(dataset_len, train_size, val_size, test_size, seed, filename=None, splits=None):
+ if splits is not None:
+ splits = np.load(splits)
+ idx_train = splits["idx_train"]
+ idx_val = splits["idx_val"]
+ idx_test = splits["idx_test"]
+ else:
+ idx_train, idx_val, idx_test = train_val_test_split(dataset_len, train_size, val_size, test_size, seed)
+
+ if filename is not None:
+ np.savez(filename, idx_train=idx_train, idx_val=idx_val, idx_test=idx_test)
+
+ return torch.from_numpy(idx_train), torch.from_numpy(idx_val), torch.from_numpy(idx_test)
+
+
+class LoadFromFile(argparse.Action):
+ def __call__(self, parser, namespace, values, option_string=None):
+ if values.name.endswith("yaml") or values.name.endswith("yml"):
+ with values as f:
+ config = yaml.load(f, Loader=yaml.FullLoader)
+ for key in config.keys():
+ if key not in namespace:
+ raise ValueError(f"Unknown argument in config file: {key}")
+ namespace.__dict__.update(config)
+ else:
+ raise ValueError("Configuration file must end with yaml or yml")
+
+
+class LoadFromCheckpoint(argparse.Action):
+ def __call__(self, parser, namespace, values, option_string=None):
+ ckpt = torch.load(values, map_location="cpu")
+ config = ckpt["hyper_parameters"]
+ for key in config.keys():
+ if key not in namespace:
+ raise ValueError(f"Unknown argument in the model checkpoint: {key}")
+ namespace.__dict__.update(config)
+ namespace.__dict__.update(load_model=values)
+
+
+def save_argparse(args, filename, exclude=None):
+ os.makedirs(dirname(filename), exist_ok=True)
+ if filename.endswith("yaml") or filename.endswith("yml"):
+ if isinstance(exclude, str):
+ exclude = [exclude]
+ args = args.__dict__.copy()
+ for exl in exclude:
+ del args[exl]
+ yaml.dump(args, open(filename, "w"))
+ else:
+ raise ValueError("Configuration file should end with yaml or yml")
+
+
+def number(text):
+ if text is None or text == "None":
+ return None
+
+ try:
+ num_int = int(text)
+ except ValueError:
+ num_int = None
+ num_float = float(text)
+
+ if num_int == num_float:
+ return num_int
+ return num_float
+
+
+class MissingLabelException(Exception):
+ pass
\ No newline at end of file
diff --git a/examples/AutoPCDet_Once/Baseline/README.md b/examples/AutoPCDet_Once/Baseline/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..779571acb6e02ccf94549a67fc4be5fccd9bc1c8
--- /dev/null
+++ b/examples/AutoPCDet_Once/Baseline/README.md
@@ -0,0 +1,291 @@
+
+
+# OpenPCDet
+
+`OpenPCDet` is a clear, simple, self-contained open source project for LiDAR-based 3D object detection.
+
+It is also the official code release of [`[PointRCNN]`](https://arxiv.org/abs/1812.04244), [`[Part-A2-Net]`](https://arxiv.org/abs/1907.03670), [`[PV-RCNN]`](https://arxiv.org/abs/1912.13192), [`[Voxel R-CNN]`](https://arxiv.org/abs/2012.15712), [`[PV-RCNN++]`](https://arxiv.org/abs/2102.00463) and [`[MPPNet]`](https://arxiv.org/abs/2205.05979).
+
+**Highlights**:
+* `OpenPCDet` has been updated to `v0.6.0` (Sep. 2022).
+* The codes of PV-RCNN++ has been supported.
+* The codes of MPPNet has been supported.
+* The multi-modal 3D detection approaches on Nuscenes have been supported.
+
+## Overview
+- [Changelog](#changelog)
+- [Design Pattern](#openpcdet-design-pattern)
+- [Model Zoo](#model-zoo)
+- [Installation](docs/INSTALL.md)
+- [Quick Demo](docs/DEMO.md)
+- [Getting Started](docs/GETTING_STARTED.md)
+- [Citation](#citation)
+
+
+## Changelog
+[2023-06-30] **NEW:** Added support for [`DSVT`](https://arxiv.org/abs/2301.06051), which achieves state-of-the-art performance on large-scale Waymo Open Dataset with real-time inference speed (27HZ with TensorRT).
+
+[2023-05-13] **NEW:** Added support for the multi-modal 3D object detection models on Nuscenes dataset.
+* Support multi-modal Nuscenes detection (See the [GETTING_STARTED.md](docs/GETTING_STARTED.md) to process data).
+* Support [TransFusion-Lidar](https://arxiv.org/abs/2203.11496) head, which ahcieves 69.43% NDS on Nuscenes validation dataset.
+* Support [`BEVFusion`](https://arxiv.org/abs/2205.13542), which fuses multi-modal information on BEV space and reaches 70.98% NDS on Nuscenes validation dataset. (see the [guideline](docs/guidelines_of_approaches/bevfusion.md) on how to train/test with BEVFusion).
+
+[2023-04-02] Added support for [`VoxelNeXt`](https://arxiv.org/abs/2303.11301) on Nuscenes, Waymo, and Argoverse2 datasets. It is a fully sparse 3D object detection network, which is a clean sparse CNNs network and predicts 3D objects directly upon voxels.
+
+[2022-09-02] **NEW:** Update `OpenPCDet` to v0.6.0:
+* Official code release of [`MPPNet`](https://arxiv.org/abs/2205.05979) for temporal 3D object detection, which supports long-term multi-frame 3D object detection and ranks 1st place on [3D detection learderboard](https://waymo.com/open/challenges/2020/3d-detection) of Waymo Open Dataset on Sept. 2th, 2022. For validation dataset, MPPNet achieves 74.96%, 75.06% and 74.52% for vehicle, pedestrian and cyclist classes in terms of mAPH@Level_2. (see the [guideline](docs/guidelines_of_approaches/mppnet.md) on how to train/test with MPPNet).
+* Support multi-frame training/testing on Waymo Open Dataset (see the [change log](docs/changelog.md) for more details on how to process data).
+* Support to save changing training details (e.g., loss, iter, epoch) to file (previous tqdm progress bar is still supported by using `--use_tqdm_to_record`). Please use `pip install gpustat` if you also want to log the GPU related information.
+* Support to save latest model every 5 mintues, so you can restore the model training from latest status instead of previous epoch.
+
+[2022-08-22] Added support for [custom dataset tutorial and template](docs/CUSTOM_DATASET_TUTORIAL.md)
+
+[2022-07-05] Added support for the 3D object detection backbone network [`Focals Conv`](https://openaccess.thecvf.com/content/CVPR2022/papers/Chen_Focal_Sparse_Convolutional_Networks_for_3D_Object_Detection_CVPR_2022_paper.pdf).
+
+[2022-02-12] Added support for using docker. Please refer to the guidance in [./docker](./docker).
+
+[2022-02-07] Added support for Centerpoint models on Nuscenes Dataset.
+
+[2022-01-14] Added support for dynamic pillar voxelization, following the implementation proposed in [`H^23D R-CNN`](https://arxiv.org/abs/2107.14391) with unique operation and [`torch_scatter`](https://github.com/rusty1s/pytorch_scatter) package.
+
+[2022-01-05] **NEW:** Update `OpenPCDet` to v0.5.2:
+* The code of [`PV-RCNN++`](https://arxiv.org/abs/2102.00463) has been released to this repo, with higher performance, faster training/inference speed and less memory consumption than PV-RCNN.
+* Add performance of several models trained with full training set of [Waymo Open Dataset](#waymo-open-dataset-baselines).
+* Support Lyft dataset, see the pull request [here](https://github.com/open-mmlab/OpenPCDet/pull/720).
+
+
+[2021-12-09] **NEW:** Update `OpenPCDet` to v0.5.1:
+* Add PointPillar related baseline configs/results on [Waymo Open Dataset](#waymo-open-dataset-baselines).
+* Support Pandaset dataloader, see the pull request [here](https://github.com/open-mmlab/OpenPCDet/pull/396).
+* Support a set of new augmentations, see the pull request [here](https://github.com/open-mmlab/OpenPCDet/pull/653).
+
+[2021-12-01] **NEW:** `OpenPCDet` v0.5.0 is released with the following features:
+* Improve the performance of all models on [Waymo Open Dataset](#waymo-open-dataset-baselines). Note that you need to re-prepare the training/validation data and ground-truth database of Waymo Open Dataset (see [GETTING_STARTED.md](docs/GETTING_STARTED.md)).
+* Support anchor-free [CenterHead](pcdet/models/dense_heads/center_head.py), add configs of `CenterPoint` and `PV-RCNN with CenterHead`.
+* Support lastest **PyTorch 1.1~1.10** and **spconv 1.0~2.x**, where **spconv 2.x** should be easy to install with pip and faster than previous version (see the official update of spconv [here](https://github.com/traveller59/spconv)).
+* Support config [`USE_SHARED_MEMORY`](tools/cfgs/dataset_configs/waymo_dataset.yaml) to use shared memory to potentially speed up the training process in case you suffer from an IO problem.
+* Support better and faster [visualization script](tools/visual_utils/open3d_vis_utils.py), and you need to install [Open3D](https://github.com/isl-org/Open3D) firstly.
+
+[2021-06-08] Added support for the voxel-based 3D object detection model [`Voxel R-CNN`](#KITTI-3D-Object-Detection-Baselines).
+
+[2021-05-14] Added support for the monocular 3D object detection model [`CaDDN`](#KITTI-3D-Object-Detection-Baselines).
+
+[2020-11-27] Bugfixed: Please re-prepare the validation infos of Waymo dataset (version 1.2) if you would like to
+use our provided Waymo evaluation tool (see [PR](https://github.com/open-mmlab/OpenPCDet/pull/383)).
+Note that you do not need to re-prepare the training data and ground-truth database.
+
+[2020-11-10] The [Waymo Open Dataset](#waymo-open-dataset-baselines) has been supported with state-of-the-art results. Currently we provide the
+configs and results of `SECOND`, `PartA2` and `PV-RCNN` on the Waymo Open Dataset, and more models could be easily supported by modifying their dataset configs.
+
+[2020-08-10] Bugfixed: The provided NuScenes models have been updated to fix the loading bugs. Please redownload it if you need to use the pretrained NuScenes models.
+
+[2020-07-30] `OpenPCDet` v0.3.0 is released with the following features:
+ * The Point-based and Anchor-Free models ([`PointRCNN`](#KITTI-3D-Object-Detection-Baselines), [`PartA2-Free`](#KITTI-3D-Object-Detection-Baselines)) are supported now.
+ * The NuScenes dataset is supported with strong baseline results ([`SECOND-MultiHead (CBGS)`](#NuScenes-3D-Object-Detection-Baselines) and [`PointPillar-MultiHead`](#NuScenes-3D-Object-Detection-Baselines)).
+ * High efficiency than last version, support **PyTorch 1.1~1.7** and **spconv 1.0~1.2** simultaneously.
+
+[2020-07-17] Add simple visualization codes and a quick demo to test with custom data.
+
+[2020-06-24] `OpenPCDet` v0.2.0 is released with pretty new structures to support more models and datasets.
+
+[2020-03-16] `OpenPCDet` v0.1.0 is released.
+
+
+## Introduction
+
+
+### What does `OpenPCDet` toolbox do?
+
+Note that we have upgrated `PCDet` from `v0.1` to `v0.2` with pretty new structures to support various datasets and models.
+
+`OpenPCDet` is a general PyTorch-based codebase for 3D object detection from point cloud.
+It currently supports multiple state-of-the-art 3D object detection methods with highly refactored codes for both one-stage and two-stage 3D detection frameworks.
+
+Based on `OpenPCDet` toolbox, we win the Waymo Open Dataset challenge in [3D Detection](https://waymo.com/open/challenges/3d-detection/),
+[3D Tracking](https://waymo.com/open/challenges/3d-tracking/), [Domain Adaptation](https://waymo.com/open/challenges/domain-adaptation/)
+three tracks among all LiDAR-only methods, and the Waymo related models will be released to `OpenPCDet` soon.
+
+We are actively updating this repo currently, and more datasets and models will be supported soon.
+Contributions are also welcomed.
+
+### `OpenPCDet` design pattern
+
+* Data-Model separation with unified point cloud coordinate for easily extending to custom datasets:
+
+
+
+
+
+
+