Daily Papers

In Federated Learning (FL) and many other distributed training frameworks, collaborators can hold their private data locally and only share the network weights trained with the local data after multiple iterations. Gradient inversion is a family of privacy attacks that recovers data from its generated gradients. Seemingly, FL can provide a degree of protection against gradient inversion attacks on weight updates, since the gradient of a single step is concealed by the accumulation of gradients over multiple local iterations. In this work, we propose a principled way to extend gradient inversion attacks to weight updates in FL, thereby better exposing weaknesses in the presumed privacy protection inherent in FL. In particular, we propose a surrogate model method based on the characteristic of two-dimensional gradient flow and low-rank property of local updates. Our method largely boosts the ability of gradient inversion attacks on weight updates containing many iterations and achieves state-of-the-art (SOTA) performance. Additionally, our method runs up to 100times faster than the SOTA baseline in the common FL scenario. Our work re-evaluates and highlights the privacy risk of sharing network weights. Our code is available at https://github.com/JunyiZhu-AI/surrogate_model_extension.

Some stars are known to explode at the end of their lives, called supernovae (SNe). The substantial amount of matter and energy that SNe release provides significant feedback to star formation and gas dynamics in a galaxy. SNe release a substantial amount of matter and energy to the interstellar medium, resulting in significant feedback to star formation and gas dynamics in a galaxy. While such feedback has a crucial role in galaxy formation and evolution, in simulations of galaxy formation, it has only been implemented using simple {\it sub-grid models} instead of numerically solving the evolution of gas elements around SNe in detail due to a lack of resolution. We develop a method combining machine learning and Gibbs sampling to predict how a supernova (SN) affects the surrounding gas. The fidelity of our model in the thermal energy and momentum distribution outperforms the low-resolution SN simulations. Our method can replace the SN sub-grid models and help properly simulate un-resolved SN feedback in galaxy formation simulations. We find that employing our new approach reduces the necessary computational cost to sim 1 percent compared to directly resolving SN feedback.

Generative AI models have made significant progress in automating the creation of 3D shapes, which has the potential to transform car design. In engineering design and optimization, evaluating engineering metrics is crucial. To make generative models performance-aware and enable them to create high-performing designs, surrogate modeling of these metrics is necessary. However, the currently used representations of three-dimensional (3D) shapes either require extensive computational resources to learn or suffer from significant information loss, which impairs their effectiveness in surrogate modeling. To address this issue, we propose a new two-dimensional (2D) representation of 3D shapes. We develop a surrogate drag model based on this representation to verify its effectiveness in predicting 3D car drag. We construct a diverse dataset of 9,070 high-quality 3D car meshes labeled by drag coefficients computed from computational fluid dynamics (CFD) simulations to train our model. Our experiments demonstrate that our model can accurately and efficiently evaluate drag coefficients with an R^2 value above 0.84 for various car categories. Moreover, the proposed representation method can be generalized to many other product categories beyond cars. Our model is implemented using deep neural networks, making it compatible with recent AI image generation tools (such as Stable Diffusion) and a significant step towards the automatic generation of drag-optimized car designs. We have made the dataset and code publicly available at https://decode.mit.edu/projects/dragprediction/.

The aim of this study is to develop surrogate models for quick, accurate prediction of thrust forces generated through flapping fin propulsion for given operating conditions and fin geometries. Different network architectures and configurations are explored to model the training data separately for the lead fin and rear fin of a tandem fin setup. We progressively improve the data representation of the input parameter space for model predictions. The models are tested on three unseen fin geometries and the predictions validated with computational fluid dynamics (CFD) data. Finally, the orders of magnitude gains in computational performance of these surrogate models, compared to experimental and CFD runs, vs their tradeoff with accuracy is discussed within the context of this tandem fin configuration.

To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. This study seeks to reduce the computational resources needed to determine a battery's internal states by replacing physics-based Li-ion battery models -- such as the single-particle model (SPM) and the pseudo-2D (P2D) model -- with a physics-informed neural network (PINN) surrogate. The surrogate model makes high-throughput techniques, such as Bayesian calibration, tractable to determine battery internal parameters from voltage responses. This manuscript is the first of a two-part series that introduces PINN surrogates of Li-ion battery models for parameter inference (i.e., state-of-health diagnostics). In this first part, a method is presented for constructing a PINN surrogate of the SPM. A multi-fidelity hierarchical training, where several neural nets are trained with multiple physics-loss fidelities is shown to significantly improve the surrogate accuracy when only training on the governing equation residuals. The implementation is made available in a companion repository (https://github.com/NREL/pinnstripes). The techniques used to develop a PINN surrogate of the SPM are extended in Part II for the PINN surrogate for the P2D battery model, and explore the Bayesian calibration capabilities of both surrogates.

The spatiotemporal resolution of Partial Differential Equations (PDEs) plays important roles in the mathematical description of the world's physical phenomena. In general, scientists and engineers solve PDEs numerically by the use of computationally demanding solvers. Recently, deep learning algorithms have emerged as a viable alternative for obtaining fast solutions for PDEs. Models are usually trained on synthetic data generated by solvers, stored on disk and read back for training. This paper advocates that relying on a traditional static dataset to train these models does not allow the full benefit of the solver to be used as a data generator. It proposes an open source online training framework for deep surrogate models. The framework implements several levels of parallelism focused on simultaneously generating numerical simulations and training deep neural networks. This approach suppresses the I/O and storage bottleneck associated with disk-loaded datasets, and opens the way to training on significantly larger datasets. Experiments compare the offline and online training of four surrogate models, including state-of-the-art architectures. Results indicate that exposing deep surrogate models to more dataset diversity, up to hundreds of GB, can increase model generalization capabilities. Fully connected neural networks, Fourier Neural Operator (FNO), and Message Passing PDE Solver prediction accuracy is improved by 68%, 16% and 7%, respectively.

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

The Dragonfly network, with its high-radix and low-diameter structure, is a leading interconnect in high-performance computing. A major challenge is workload interference on shared network links. Parallel discrete event simulation (PDES) is commonly used to analyze workload interference. However, high-fidelity PDES is computationally expensive, making it impractical for large-scale or real-time scenarios. Hybrid simulation that incorporates data-driven surrogate models offers a promising alternative, especially for forecasting application runtime, a task complicated by the dynamic behavior of network traffic. We present \ourmodel, a surrogate model that combines graph neural networks (GNNs) and large language models (LLMs) to capture both spatial and temporal patterns from port level router data. \ourmodel outperforms existing statistical and machine learning baselines, enabling accurate runtime prediction and supporting efficient hybrid simulation of Dragonfly networks.

This paper introduces a novel surrogate modeling framework for aerodynamic applications based on Neural Fields. The proposed approach, MARIO (Modulated Aerodynamic Resolution Invariant Operator), addresses non parametric geometric variability through an efficient shape encoding mechanism and exploits the discretization-invariant nature of Neural Fields. It enables training on significantly downsampled meshes, while maintaining consistent accuracy during full-resolution inference. These properties allow for efficient modeling of diverse flow conditions, while reducing computational cost and memory requirements compared to traditional CFD solvers and existing surrogate methods. The framework is validated on two complementary datasets that reflect industrial constraints. First, the AirfRANS dataset consists in a two-dimensional airfoil benchmark with non-parametric shape variations. Performance evaluation of MARIO on this case demonstrates an order of magnitude improvement in prediction accuracy over existing methods across velocity, pressure, and turbulent viscosity fields, while accurately capturing boundary layer phenomena and aerodynamic coefficients. Second, the NASA Common Research Model features three-dimensional pressure distributions on a full aircraft surface mesh, with parametric control surface deflections. This configuration confirms MARIO's accuracy and scalability. Benchmarking against state-of-the-art methods demonstrates that Neural Field surrogates can provide rapid and accurate aerodynamic predictions under the computational and data limitations characteristic of industrial applications.

Transformer has shown state-of-the-art performance on various applications and has recently emerged as a promising tool for surrogate modeling of partial differential equations (PDEs). Despite the introduction of linear-complexity variant, applying attention to a large number of grid points can result in instability and is still expensive to compute. In this work, we propose Factorized Transformer(FactFormer), which is based on an axial factorized kernel integral. Concretely, we introduce a learnable projection operator that decomposes the input function into multiple sub-functions with one-dimensional domain. These sub-functions are then evaluated and used to compute the instance-based kernel with an axial factorized scheme. We showcase that the proposed model is able to simulate 2D Kolmogorov flow on a 256 by 256 grid and 3D smoke buoyancy on a 64 by 64 by 64 grid with good accuracy and efficiency. In addition, we find out that with the factorization scheme, the attention matrices enjoy a more compact spectrum than full softmax-free attention matrices.

While complex simulations of physical systems have been widely used in engineering and scientific computing, lowering their often prohibitive computational requirements has only recently been tackled by deep learning approaches. In this paper, we present GraphSplineNets, a novel deep-learning method to speed up the forecasting of physical systems by reducing the grid size and number of iteration steps of deep surrogate models. Our method uses two differentiable orthogonal spline collocation methods to efficiently predict response at any location in time and space. Additionally, we introduce an adaptive collocation strategy in space to prioritize sampling from the most important regions. GraphSplineNets improve the accuracy-speedup tradeoff in forecasting various dynamical systems with increasing complexity, including the heat equation, damped wave propagation, Navier-Stokes equations, and real-world ocean currents in both regular and irregular domains.

To maintain user trust, large language models (LLMs) should signal low confidence on examples where they are incorrect, instead of misleading the user. The standard approach of estimating confidence is to use the softmax probabilities of these models, but as of November 2023, state-of-the-art LLMs such as GPT-4 and Claude-v1.3 do not provide access to these probabilities. We first study eliciting confidence linguistically -- asking an LLM for its confidence in its answer -- which performs reasonably (80.5% AUC on GPT-4 averaged across 12 question-answering datasets -- 7% above a random baseline) but leaves room for improvement. We then explore using a surrogate confidence model -- using a model where we do have probabilities to evaluate the original model's confidence in a given question. Surprisingly, even though these probabilities come from a different and often weaker model, this method leads to higher AUC than linguistic confidences on 9 out of 12 datasets. Our best method composing linguistic confidences and surrogate model probabilities gives state-of-the-art confidence estimates on all 12 datasets (84.6% average AUC on GPT-4).

As machine learning (ML) is increasingly implemented in hardware to address real-time challenges in scientific applications, the development of advanced toolchains has significantly reduced the time required to iterate on various designs. These advancements have solved major obstacles, but also exposed new challenges. For example, processes that were not previously considered bottlenecks, such as hardware synthesis, are becoming limiting factors in the rapid iteration of designs. To mitigate these emerging constraints, multiple efforts have been undertaken to develop an ML-based surrogate model that estimates resource usage of ML accelerator architectures. We introduce wa-hls4ml, a benchmark for ML accelerator resource and latency estimation, and its corresponding initial dataset of over 680,000 fully connected and convolutional neural networks, all synthesized using hls4ml and targeting Xilinx FPGAs. The benchmark evaluates the performance of resource and latency predictors against several common ML model architectures, primarily originating from scientific domains, as exemplar models, and the average performance across a subset of the dataset. Additionally, we introduce GNN- and transformer-based surrogate models that predict latency and resources for ML accelerators. We present the architecture and performance of the models and find that the models generally predict latency and resources for the 75% percentile within several percent of the synthesized resources on the synthetic test dataset.

3D reconstruction of dynamic scenes is a long-standing problem in computer graphics and increasingly difficult the less information is available. Shape-from-Template (SfT) methods aim to reconstruct a template-based geometry from RGB images or video sequences, often leveraging just a single monocular camera without depth information, such as regular smartphone recordings. Unfortunately, existing reconstruction methods are either unphysical and noisy or slow in optimization. To solve this problem, we propose a novel SfT reconstruction algorithm for cloth using a pre-trained neural surrogate model that is fast to evaluate, stable, and produces smooth reconstructions due to a regularizing physics simulation. Differentiable rendering of the simulated mesh enables pixel-wise comparisons between the reconstruction and a target video sequence that can be used for a gradient-based optimization procedure to extract not only shape information but also physical parameters such as stretching, shearing, or bending stiffness of the cloth. This allows to retain a precise, stable, and smooth reconstructed geometry while reducing the runtime by a factor of 400-500 compared to phi-SfT, a state-of-the-art physics-based SfT approach.

A recent trend in explainable AI research has focused on surrogate modeling, where neural networks are approximated as simpler ML algorithms such as kernel machines. A second trend has been to utilize kernel functions in various explain-by-example or data attribution tasks. In this work, we combine these two trends to analyze approximate empirical neural tangent kernels (eNTK) for data attribution. Approximation is critical for eNTK analysis due to the high computational cost to compute the eNTK. We define new approximate eNTK and perform novel analysis on how well the resulting kernel machine surrogate models correlate with the underlying neural network. We introduce two new random projection variants of approximate eNTK which allow users to tune the time and memory complexity of their calculation. We conclude that kernel machines using approximate neural tangent kernel as the kernel function are effective surrogate models, with the introduced trace NTK the most consistent performer. Open source software allowing users to efficiently calculate kernel functions in the PyTorch framework is available (https://github.com/pnnl/projection\_ntk).

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

In a model inversion (MI) attack, an adversary abuses access to a machine learning (ML) model to infer and reconstruct private training data. Remarkable progress has been made in the white-box and black-box setups, where the adversary has access to the complete model or the model's soft output respectively. However, there is very limited study in the most challenging but practically important setup: Label-only MI attacks, where the adversary only has access to the model's predicted label (hard label) without confidence scores nor any other model information. In this work, we propose LOKT, a novel approach for label-only MI attacks. Our idea is based on transfer of knowledge from the opaque target model to surrogate models. Subsequently, using these surrogate models, our approach can harness advanced white-box attacks. We propose knowledge transfer based on generative modelling, and introduce a new model, Target model-assisted ACGAN (T-ACGAN), for effective knowledge transfer. Our method casts the challenging label-only MI into the more tractable white-box setup. We provide analysis to support that surrogate models based on our approach serve as effective proxies for the target model for MI. Our experiments show that our method significantly outperforms existing SOTA Label-only MI attack by more than 15% across all MI benchmarks. Furthermore, our method compares favorably in terms of query budget. Our study highlights rising privacy threats for ML models even when minimal information (i.e., hard labels) is exposed. Our study highlights rising privacy threats for ML models even when minimal information (i.e., hard labels) is exposed. Our code, demo, models and reconstructed data are available at our project page: https://ngoc-nguyen-0.github.io/lokt/

Gravitational-wave approximants are essential for gravitational-wave astronomy, allowing the coverage binary black hole parameter space for inference or match filtering without costly numerical relativity (NR) simulations, but generally trading some accuracy for computational efficiency. To reduce this trade-off, NR surrogate models can be constructed using interpolation within NR waveform space. We present a 2-stage training approach for neural network-based NR surrogate models. Initially trained on approximant-generated waveforms and then fine-tuned with NR data, these dual-stage artificial neural surrogate (DANSur) models offer rapid and competitively accurate waveform generation, generating millions in under 20ms on a GPU while keeping mean mismatches with NR around 10^{-4}. Implemented in the bilby framework, we show they can be used for parameter estimation tasks.

Advancements in high-computing devices increase the necessity for improved and new understanding and development of smart manufacturing factories. Discrete-event models with simulators have been shown to be critical to architect, designing, building, and operating the manufacturing of semiconductor chips. The diffusion, implantation, and lithography machines have intricate processes due to their feedforward and feedback connectivity. The dataset collected from simulations of the factory models holds the promise of generating valuable machine-learning models. As surrogate data-based models, their executions are highly efficient compared to the physics-based counterpart models. For the development of surrogate models, it is beneficial to have publicly available benchmark simulation models that are grounded in factory models that have concise structures and accurate behaviors. Hence, in this research, a dataset is devised and constructed based on a benchmark model of an Intel semiconductor fabrication factory. The model is formalized using the Parallel Discrete-Event System Specification and executed using the DEVS-Suite simulator. The time series dataset is constructed using discrete-event time trajectories. This dataset is further analyzed and used to develop baseline univariate and multivariate machine learning models. The dataset can also be utilized in the machine learning community for behavioral analysis based on formalized and scalable component-based discrete-event models and simulations.

While the transferability property of adversarial examples allows the adversary to perform black-box attacks (i.e., the attacker has no knowledge about the target model), the transfer-based adversarial attacks have gained great attention. Previous works mostly study gradient variation or image transformations to amplify the distortion on critical parts of inputs. These methods can work on transferring across models with limited differences, i.e., from CNNs to CNNs, but always fail in transferring across models with wide differences, such as from CNNs to ViTs. Alternatively, model ensemble adversarial attacks are proposed to fuse outputs from surrogate models with diverse architectures to get an ensemble loss, making the generated adversarial example more likely to transfer to other models as it can fool multiple models concurrently. However, existing ensemble attacks simply fuse the outputs of the surrogate models evenly, thus are not efficacious to capture and amplify the intrinsic transfer information of adversarial examples. In this paper, we propose an adaptive ensemble attack, dubbed AdaEA, to adaptively control the fusion of the outputs from each model, via monitoring the discrepancy ratio of their contributions towards the adversarial objective. Furthermore, an extra disparity-reduced filter is introduced to further synchronize the update direction. As a result, we achieve considerable improvement over the existing ensemble attacks on various datasets, and the proposed AdaEA can also boost existing transfer-based attacks, which further demonstrates its efficacy and versatility.

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of molecular trajectories as a paradigm for learning flexible multi-task surrogate models of MD from data. By conditioning on appropriately chosen frames of the trajectory, we show such generative models can be adapted to diverse tasks such as forward simulation, transition path sampling, and trajectory upsampling. By alternatively conditioning on part of the molecular system and inpainting the rest, we also demonstrate the first steps towards dynamics-conditioned molecular design. We validate the full set of these capabilities on tetrapeptide simulations and show that our model can produce reasonable ensembles of protein monomers. Altogether, our work illustrates how generative modeling can unlock value from MD data towards diverse downstream tasks that are not straightforward to address with existing methods or even MD itself. Code is available at https://github.com/bjing2016/mdgen.

Simulations of turbulent flows in 3D are one of the most expensive simulations in computational fluid dynamics (CFD). Many works have been written on surrogate models to replace numerical solvers for fluid flows with faster, learned, autoregressive models. However, the intricacies of turbulence in three dimensions necessitate training these models with very small time steps, while generating realistic flow states requires either long roll-outs with many steps and significant error accumulation or starting from a known, realistic flow state - something we aimed to avoid in the first place. Instead, we propose to approach turbulent flow simulation as a generative task directly learning the manifold of all possible turbulent flow states without relying on any initial flow state. For our experiments, we introduce a challenging 3D turbulence dataset of high-resolution flows and detailed vortex structures caused by various objects and derive two novel sample evaluation metrics for turbulent flows. On this dataset, we show that our generative model captures the distribution of turbulent flows caused by unseen objects and generates high-quality, realistic samples amenable for downstream applications without access to any initial state.

Among adversarial attacks against sequential recommender systems, model extraction attacks represent a method to attack sequential recommendation models without prior knowledge. Existing research has primarily concentrated on the adversary's execution of black-box attacks through data-free model extraction. However, a significant gap remains in the literature concerning the development of surrogate models by adversaries with access to few-shot raw data (10\% even less). That is, the challenge of how to construct a surrogate model with high functional similarity within the context of few-shot data scenarios remains an issue that requires resolution.This study addresses this gap by introducing a novel few-shot model extraction framework against sequential recommenders, which is designed to construct a superior surrogate model with the utilization of few-shot data. The proposed few-shot model extraction framework is comprised of two components: an autoregressive augmentation generation strategy and a bidirectional repair loss-facilitated model distillation procedure. Specifically, to generate synthetic data that closely approximate the distribution of raw data, autoregressive augmentation generation strategy integrates a probabilistic interaction sampler to extract inherent dependencies and a synthesis determinant signal module to characterize user behavioral patterns. Subsequently, bidirectional repair loss, which target the discrepancies between the recommendation lists, is designed as auxiliary loss to rectify erroneous predictions from surrogate models, transferring knowledge from the victim model to the surrogate model effectively. Experiments on three datasets show that the proposed few-shot model extraction framework yields superior surrogate models.

In this paper, we focus on quantifying model stability as a function of random seed by investigating the effects of the induced randomness on model performance and the robustness of the model in general. We specifically perform a controlled study on the effect of random seeds on the behaviour of attention, gradient-based and surrogate model based (LIME) interpretations. Our analysis suggests that random seeds can adversely affect the consistency of models resulting in counterfactual interpretations. We propose a technique called Aggressive Stochastic Weight Averaging (ASWA)and an extension called Norm-filtered Aggressive Stochastic Weight Averaging (NASWA) which improves the stability of models over random seeds. With our ASWA and NASWA based optimization, we are able to improve the robustness of the original model, on average reducing the standard deviation of the model's performance by 72%.

Offline optimization is an important task in numerous material engineering domains where online experimentation to collect data is too expensive and needs to be replaced by an in silico maximization of a surrogate of the black-box function. Although such a surrogate can be learned from offline data, its prediction might not be reliable outside the offline data regime, which happens when the surrogate has narrow prediction margin and is (therefore) sensitive to small perturbations of its parameterization. This raises the following questions: (1) how to regulate the sensitivity of a surrogate model; and (2) whether conditioning an offline optimizer with such less sensitive surrogate will lead to better optimization performance. To address these questions, we develop an optimizable sensitivity measurement for the surrogate model, which then inspires a sensitivity-informed regularizer that is applicable to a wide range of offline optimizers. This development is both orthogonal and synergistic to prior research on offline optimization, which is demonstrated in our extensive experiment benchmark.

Deep Neural Networks (DNNs) have achieved widespread success yet remain prone to adversarial attacks. Typically, such attacks either involve frequent queries to the target model or rely on surrogate models closely mirroring the target model -- often trained with subsets of the target model's training data -- to achieve high attack success rates through transferability. However, in realistic scenarios where training data is inaccessible and excessive queries can raise alarms, crafting adversarial examples becomes more challenging. In this paper, we present UnivIntruder, a novel attack framework that relies solely on a single, publicly available CLIP model and publicly available datasets. By using textual concepts, UnivIntruder generates universal, transferable, and targeted adversarial perturbations that mislead DNNs into misclassifying inputs into adversary-specified classes defined by textual concepts. Our extensive experiments show that our approach achieves an Attack Success Rate (ASR) of up to 85% on ImageNet and over 99% on CIFAR-10, significantly outperforming existing transfer-based methods. Additionally, we reveal real-world vulnerabilities, showing that even without querying target models, UnivIntruder compromises image search engines like Google and Baidu with ASR rates up to 84%, and vision language models like GPT-4 and Claude-3.5 with ASR rates up to 80%. These findings underscore the practicality of our attack in scenarios where traditional avenues are blocked, highlighting the need to reevaluate security paradigms in AI applications.

When training deep learning models, the performance depends largely on the selected hyperparameters. However, hyperparameter optimization (HPO) is often one of the most expensive parts of model design. Classical HPO methods treat this as a black-box optimization problem. However, gray-box HPO methods, which incorporate more information about the setup, have emerged as a promising direction for more efficient optimization. For example, using intermediate loss evaluations to terminate bad selections. In this work, we propose an HPO method for neural networks using logged checkpoints of the trained weights to guide future hyperparameter selections. Our method, Forecasting Model Search (FMS), embeds weights into a Gaussian process deep kernel surrogate model, using a permutation-invariant graph metanetwork to be data-efficient with the logged network weights. To facilitate reproducibility and further research, we open-source our code at https://github.com/NVlabs/forecasting-model-search.

Deep neural networks (DNNs) have been shown to outperform traditional machine learning algorithms in a broad variety of application domains due to their effectiveness in modeling complex problems and handling high-dimensional datasets. Many real-life datasets, however, are of increasingly high dimensionality, where a large number of features may be irrelevant for both supervised and unsupervised learning tasks. The inclusion of such features would not only introduce unwanted noise but also increase computational complexity. Furthermore, due to high non-linearity and dependency among a large number of features, DNN models tend to be unavoidably opaque and perceived as black-box methods because of their not well-understood internal functioning. Their algorithmic complexity is often simply beyond the capacities of humans to understand the interplay among myriads of hyperparameters. A well-interpretable model can identify statistically significant features and explain the way they affect the model's outcome. In this paper, we propose an efficient method to improve the interpretability of black-box models for classification tasks in the case of high-dimensional datasets. First, we train a black-box model on a high-dimensional dataset to learn the embeddings on which the classification is performed. To decompose the inner working principles of the black-box model and to identify top-k important features, we employ different probing and perturbing techniques. We then approximate the behavior of the black-box model by means of an interpretable surrogate model on the top-k feature space. Finally, we derive decision rules and local explanations from the surrogate model to explain individual decisions. Our approach outperforms state-of-the-art methods like TabNet and XGboost when tested on different datasets with varying dimensionality between 50 and 20,000 w.r.t metrics and explainability.

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present LLAMBO, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively propose and evaluate promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that LLAMBO is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate LLAMBO's efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

Bayesian optimization (BO) has established itself as a leading strategy for efficiently optimizing expensive-to-evaluate functions. Existing BO methods mostly rely on Gaussian process (GP) surrogate models and are not applicable to (doubly-stochastic) Gaussian Cox processes, where the observation process is modulated by a latent intensity function modeled as a GP. In this paper, we propose a novel maximum a posteriori inference of Gaussian Cox processes. It leverages the Laplace approximation and change of kernel technique to transform the problem into a new reproducing kernel Hilbert space, where it becomes more tractable computationally. It enables us to obtain both a functional posterior of the latent intensity function and the covariance of the posterior, thus extending existing works that often focus on specific link functions or estimating the posterior mean. Using the result, we propose a BO framework based on the Gaussian Cox process model and further develop a Nystr\"om approximation for efficient computation. Extensive evaluations on various synthetic and real-world datasets demonstrate significant improvement over state-of-the-art inference solutions for Gaussian Cox processes, as well as effective BO with a wide range of acquisition functions designed through the underlying Gaussian Cox process model.

Marmoset monkeys encode vital information in their calls and serve as a surrogate model for neuro-biologists to understand the evolutionary origins of human vocal communication. Traditionally analyzed with signal processing-based features, recent approaches have utilized self-supervised models pre-trained on human speech for feature extraction, capitalizing on their ability to learn a signal's intrinsic structure independently of its acoustic domain. However, the utility of such foundation models remains unclear for marmoset call analysis in terms of multi-class classification, bandwidth, and pre-training domain. This study assesses feature representations derived from speech and general audio domains, across pre-training bandwidths of 4, 8, and 16 kHz for marmoset call-type and caller classification tasks. Results show that models with higher bandwidth improve performance, and pre-training on speech or general audio yields comparable results, improving over a spectral baseline.

Model merging has emerged as an effective approach to combine multiple single-task models into a multitask model. This process typically involves computing a weighted average of the model parameters without any additional training. Existing model-merging methods focus on enhancing average task accuracy. However, interference and conflicts between the objectives of different tasks can lead to trade-offs during the merging process. In real-world applications, a set of solutions with various trade-offs can be more informative, helping practitioners make decisions based on diverse preferences. In this paper, we introduce a novel and low-compute algorithm, Model Merging with Amortized Pareto Front (MAP). MAP efficiently identifies a Pareto set of scaling coefficients for merging multiple models, reflecting the trade-offs involved. It amortizes the substantial computational cost of evaluations needed to estimate the Pareto front by using quadratic approximation surrogate models derived from a pre-selected set of scaling coefficients. Experimental results on vision and natural language processing tasks demonstrate that MAP can accurately identify the Pareto front, providing practitioners with flexible solutions to balance competing task objectives. We also introduce Bayesian MAP for scenarios with a relatively low number of tasks and Nested MAP for situations with a high number of tasks, further reducing the computational cost of evaluation.

Biological cortical neurons are remarkably sophisticated computational devices, temporally integrating their vast synaptic input over an intricate dendritic tree, subject to complex, nonlinearly interacting internal biological processes. A recent study proposed to characterize this complexity by fitting accurate surrogate models to replicate the input-output relationship of a detailed biophysical cortical pyramidal neuron model and discovered it needed temporal convolutional networks (TCN) with millions of parameters. Requiring these many parameters, however, could stem from a misalignment between the inductive biases of the TCN and cortical neuron's computations. In light of this, and to explore the computational implications of leaky memory units and nonlinear dendritic processing, we introduce the Expressive Leaky Memory (ELM) neuron model, a biologically inspired phenomenological model of a cortical neuron. Remarkably, by exploiting such slowly decaying memory-like hidden states and two-layered nonlinear integration of synaptic input, our ELM neuron can accurately match the aforementioned input-output relationship with under ten thousand trainable parameters. To further assess the computational ramifications of our neuron design, we evaluate it on various tasks with demanding temporal structures, including the Long Range Arena (LRA) datasets, as well as a novel neuromorphic dataset based on the Spiking Heidelberg Digits dataset (SHD-Adding). Leveraging a larger number of memory units with sufficiently long timescales, and correspondingly sophisticated synaptic integration, the ELM neuron displays substantial long-range processing capabilities, reliably outperforming the classic Transformer or Chrono-LSTM architectures on LRA, and even solving the Pathfinder-X task with over 70% accuracy (16k context length).

Solving mechanics problems using numerical methods requires comprehensive intelligent capability of retrieving relevant knowledge and theory, constructing and executing codes, analyzing the results, a task that has thus far mainly been reserved for humans. While emerging AI methods can provide effective approaches to solve end-to-end problems, for instance via the use of deep surrogate models or various data analytics strategies, they often lack physical intuition since knowledge is baked into the parametric complement through training, offering less flexibility when it comes to incorporating mathematical or physical insights. By leveraging diverse capabilities of multiple dynamically interacting large language models (LLMs), we can overcome the limitations of conventional approaches and develop a new class of physics-inspired generative machine learning platform, here referred to as MechAgents. A set of AI agents can solve mechanics tasks, here demonstrated for elasticity problems, via autonomous collaborations. A two-agent team can effectively write, execute and self-correct code, in order to apply finite element methods to solve classical elasticity problems in various flavors (different boundary conditions, domain geometries, meshes, small/finite deformation and linear/hyper-elastic constitutive laws, and others). For more complex tasks, we construct a larger group of agents with enhanced division of labor among planning, formulating, coding, executing and criticizing the process and results. The agents mutually correct each other to improve the overall team-work performance in understanding, formulating and validating the solution. Our framework shows the potential of synergizing the intelligence of language models, the reliability of physics-based modeling, and the dynamic collaborations among diverse agents, opening novel avenues for automation of solving engineering problems.

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or vice versa. However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required. In this study, we introduce ProtAgents, a platform for de novo protein design based on Large Language Models (LLMs), where multiple AI agents with distinct capabilities collaboratively address complex tasks within a dynamic environment. The versatility in agent development allows for expertise in diverse domains, including knowledge retrieval, protein structure analysis, physics-based simulations, and results analysis. The dynamic collaboration between agents, empowered by LLMs, provides a versatile approach to tackling protein design and analysis problems, as demonstrated through diverse examples in this study. The problems of interest encompass designing new proteins, analyzing protein structures and obtaining new first-principles data -- natural vibrational frequencies -- via physics simulations. The concerted effort of the system allows for powerful automated and synergistic design of de novo proteins with targeted mechanical properties. The flexibility in designing the agents, on one hand, and their capacity in autonomous collaboration through the dynamic LLM-based multi-agent environment on the other hand, unleashes great potentials of LLMs in addressing multi-objective materials problems and opens up new avenues for autonomous materials discovery and design.

Neural ranking models (NRMs) have shown remarkable success in recent years, especially with pre-trained language models. However, deep neural models are notorious for their vulnerability to adversarial examples. Adversarial attacks may become a new type of web spamming technique given our increased reliance on neural information retrieval models. Therefore, it is important to study potential adversarial attacks to identify vulnerabilities of NRMs before they are deployed. In this paper, we introduce the Word Substitution Ranking Attack (WSRA) task against NRMs, which aims to promote a target document in rankings by adding adversarial perturbations to its text. We focus on the decision-based black-box attack setting, where the attackers cannot directly get access to the model information, but can only query the target model to obtain the rank positions of the partial retrieved list. This attack setting is realistic in real-world search engines. We propose a novel Pseudo Relevance-based ADversarial ranking Attack method (PRADA) that learns a surrogate model based on Pseudo Relevance Feedback (PRF) to generate gradients for finding the adversarial perturbations. Experiments on two web search benchmark datasets show that PRADA can outperform existing attack strategies and successfully fool the NRM with small indiscernible perturbations of text.

Generative models have had a profound impact on vision and language, paving the way for a new era of multimodal generative applications. While these successes have inspired researchers to explore using generative models in science and engineering to accelerate the design process and reduce the reliance on iterative optimization, challenges remain. Specifically, engineering optimization methods based on physics still outperform generative models when dealing with constrained environments where data is scarce and precision is paramount. To address these challenges, we introduce Diffusion Optimization Models (DOM) and Trajectory Alignment (TA), a learning framework that demonstrates the efficacy of aligning the sampling trajectory of diffusion models with the optimization trajectory derived from traditional physics-based methods. This alignment ensures that the sampling process remains grounded in the underlying physical principles. Our method allows for generating feasible and high-performance designs in as few as two steps without the need for expensive preprocessing, external surrogate models, or additional labeled data. We apply our framework to structural topology optimization, a fundamental problem in mechanical design, evaluating its performance on in- and out-of-distribution configurations. Our results demonstrate that TA outperforms state-of-the-art deep generative models on in-distribution configurations and halves the inference computational cost. When coupled with a few steps of optimization, it also improves manufacturability for out-of-distribution conditions. By significantly improving performance and inference efficiency, DOM enables us to generate high-quality designs in just a few steps and guide them toward regions of high performance and manufacturability, paving the way for the widespread application of generative models in large-scale data-driven design.

Language Model Programs, i.e. sophisticated pipelines of modular language model (LM) calls, are increasingly advancing NLP tasks, but they require crafting prompts that are jointly effective for all modules. We study prompt optimization for LM programs, i.e. how to update these prompts to maximize a downstream metric without access to module-level labels or gradients. To make this tractable, we factorize our problem into optimizing the free-form instructions and few-shot demonstrations of every module and introduce several strategies to craft task-grounded instructions and navigate credit assignment across modules. Our strategies include (i) program- and data-aware techniques for proposing effective instructions, (ii) a stochastic mini-batch evaluation function for learning a surrogate model of our objective, and (iii) a meta-optimization procedure in which we refine how LMs construct proposals over time. Using these insights we develop MIPRO, a novel algorithm for optimizing LM programs. MIPRO outperforms baseline optimizers on five of seven diverse multi-stage LM programs using a best-in-class open-source model (Llama-3-8B), by as high as 13% accuracy. We have released our new optimizers and benchmark in DSPy at http://dspy.ai

Multimodal large language models (MLLMs) enable powerful cross-modal reasoning capabilities. However, the expanded input space introduces new attack surfaces. Previous jailbreak attacks often inject malicious instructions from text into less aligned modalities, such as vision. As MLLMs increasingly incorporate cross-modal consistency and alignment mechanisms, such explicit attacks become easier to detect and block. In this work, we propose a novel implicit jailbreak framework termed IJA that stealthily embeds malicious instructions into images via least significant bit steganography and couples them with seemingly benign, image-related textual prompts. To further enhance attack effectiveness across diverse MLLMs, we incorporate adversarial suffixes generated by a surrogate model and introduce a template optimization module that iteratively refines both the prompt and embedding based on model feedback. On commercial models like GPT-4o and Gemini-1.5 Pro, our method achieves attack success rates of over 90% using an average of only 3 queries.

Adversarial attacks have been a looming and unaddressed threat in the industry. However, through a decade-long history of the robustness evaluation literature, we have learned that mounting a strong or optimal attack is challenging. It requires both machine learning and domain expertise. In other words, the white-box threat model, religiously assumed by a large majority of the past literature, is unrealistic. In this paper, we propose a new practical threat model where the adversary relies on transfer attacks through publicly available surrogate models. We argue that this setting will become the most prevalent for security-sensitive applications in the future. We evaluate the transfer attacks in this setting and propose a specialized defense method based on a game-theoretic perspective. The defenses are evaluated under 24 public models and 11 attack algorithms across three datasets (CIFAR-10, CIFAR-100, and ImageNet). Under this threat model, our defense, PubDef, outperforms the state-of-the-art white-box adversarial training by a large margin with almost no loss in the normal accuracy. For instance, on ImageNet, our defense achieves 62% accuracy under the strongest transfer attack vs only 36% of the best adversarially trained model. Its accuracy when not under attack is only 2% lower than that of an undefended model (78% vs 80%). We release our code at https://github.com/wagner-group/pubdef.

Surrogate models are necessary to optimize meaningful quantities in physical dynamics as their recursive numerical resolutions are often prohibitively expensive. It is mainly the case for fluid dynamics and the resolution of Navier-Stokes equations. However, despite the fast-growing field of data-driven models for physical systems, reference datasets representing real-world phenomena are lacking. In this work, we develop AirfRANS, a dataset for studying the two-dimensional incompressible steady-state Reynolds-Averaged Navier-Stokes equations over airfoils at a subsonic regime and for different angles of attacks. We also introduce metrics on the stress forces at the surface of geometries and visualization of boundary layers to assess the capabilities of models to accurately predict the meaningful information of the problem. Finally, we propose deep learning baselines on four machine learning tasks to study AirfRANS under different constraints for generalization considerations: big and scarce data regime, Reynolds number, and angle of attack extrapolation.

Neural architecture search (NAS) faces a challenge in balancing the exploration of expressive, broad search spaces that enable architectural innovation with the need for efficient evaluation of architectures to effectively search such spaces. We investigate surrogate model training for improving search in highly expressive NAS search spaces based on context-free grammars. We show that i) surrogate models trained either using zero-cost-proxy metrics and neural graph features (GRAF) or by fine-tuning an off-the-shelf LM have high predictive power for the performance of architectures both within and across datasets, ii) these surrogates can be used to filter out bad architectures when searching on novel datasets, thereby significantly speeding up search and achieving better final performances, and iii) the surrogates can be further used directly as the search objective for huge speed-ups.

The work focuses on gathering high-fidelity and low-fidelity numerical simulations data using Nektar++ (Solver based on Applied Mathematics) and XFOIL respectively. The utilization of the higher polynomial distribution in calculating the Coefficient of lift and drag has demonstrated superior accuracy and precision. Further, Co-kriging Data fusion and Adaptive sampling technique has been used to obtain the precise data predictions for the lift and drag within the confined domain without conducting the costly simulations on HPC clusters. This creates a methodology to quantifying uncertainty in computational fluid dynamics by minimizing the required number of samples. To minimize the reliability on high-fidelity numerical simulations in Uncertainty Quantification, a multi-fidelity strategy has been adopted. The effectiveness of the multi-fidelity deep neural network model has been validated through the approximation of benchmark functions across 1-, 32-, and 100-dimensional, encompassing both linear and nonlinear correlations. The surrogate modelling results showed that multi-fidelity deep neural network model has shown excellent approximation capabilities for the test functions and multi-fidelity deep neural network method has outperformed Co-kriging in effectiveness. In addition to that, multi-fidelity deep neural network model is utilized for the simulation of aleatory uncertainty propagation in 1-, 32-, and 100 dimensional function test, considering both uniform and Gaussian distributions for input uncertainties. The results have shown that multi-fidelity deep neural network model has efficiently predicted the probability density distributions of quantities of interest as well as the statistical moments with precision and accuracy. The Co-Kriging model has exhibited limitations when addressing 32-Dimension problems due to the limitation of memory capacity for storage and manipulation.

The lack of freely available standardized datasets represents an aggravating factor during the development and testing the performance of novel computational techniques in exposure assessment and dosimetry research. This hinders progress as researchers are required to generate numerical data (field, power and temperature distribution) anew using simulation software for each exposure scenario. Other than being time consuming, this approach is highly susceptible to errors that occur during the configuration of the electromagnetic model. To address this issue, in this paper, the limited available data on the incident power density and resultant maximum temperature rise on the skin surface considering various steady-state exposure scenarios at 10-90 GHz have been statistically modeled. The synthetic data have been sampled from the fitted statistical multivariate distribution with respect to predetermined dosimetric constraints. We thus present a comprehensive and open-source dataset compiled of the high-fidelity numerical data considering various exposures to a realistic source. Furthermore, different surrogate models for predicting maximum temperature rise on the skin surface were fitted based on the synthetic dataset. All surrogate models were tested on the originally available data where satisfactory predictive performance has been demonstrated. A simple technique of combining quadratic polynomial and tensor-product spline surrogates, each operating on its own cluster of data, has achieved the lowest mean absolute error of 0.058 {\deg}C. Therefore, overall experimental results indicate the validity of the proposed synthetic dataset.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

Expensive multi-objective optimization problems (EMOPs) are common in real-world scenarios where evaluating objective functions is costly and involves extensive computations or physical experiments. Current Pareto set learning methods for such problems often rely on surrogate models like Gaussian processes to approximate the objective functions. These surrogate models can become fragmented, resulting in numerous small uncertain regions between explored solutions. When using acquisition functions such as the Lower Confidence Bound (LCB), these uncertain regions can turn into pseudo-local optima, complicating the search for globally optimal solutions. To address these challenges, we propose a novel approach called SVH-PSL, which integrates Stein Variational Gradient Descent (SVGD) with Hypernetworks for efficient Pareto set learning. Our method addresses the issues of fragmented surrogate models and pseudo-local optima by collectively moving particles in a manner that smooths out the solution space. The particles interact with each other through a kernel function, which helps maintain diversity and encourages the exploration of underexplored regions. This kernel-based interaction prevents particles from clustering around pseudo-local optima and promotes convergence towards globally optimal solutions. Our approach aims to establish robust relationships between trade-off reference vectors and their corresponding true Pareto solutions, overcoming the limitations of existing methods. Through extensive experiments across both synthetic and real-world MOO benchmarks, we demonstrate that SVH-PSL significantly improves the quality of the learned Pareto set, offering a promising solution for expensive multi-objective optimization problems.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

Given a sample of size N, it is often useful to select a subsample of smaller size n<N to be used for statistical estimation or learning. Such a data selection step is useful to reduce the requirements of data labeling and the computational complexity of learning. We assume to be given N unlabeled samples {{boldsymbol x}_i}_{ile N}, and to be given access to a `surrogate model' that can predict labels y_i better than random guessing. Our goal is to select a subset of the samples, to be denoted by {{boldsymbol x}_i}_{iin G}, of size |G|=n<N. We then acquire labels for this set and we use them to train a model via regularized empirical risk minimization. By using a mixture of numerical experiments on real and synthetic data, and mathematical derivations under low- and high- dimensional asymptotics, we show that: (i)~Data selection can be very effective, in particular beating training on the full sample in some cases; (ii)~Certain popular choices in data selection methods (e.g. unbiased reweighted subsampling, or influence function-based subsampling) can be substantially suboptimal.

We address the challenge of sound propagation simulations in 3D virtual rooms with moving sources, which have applications in virtual/augmented reality, game audio, and spatial computing. Solutions to the wave equation can describe wave phenomena such as diffraction and interference. However, simulating them using conventional numerical discretization methods with hundreds of source and receiver positions is intractable, making stimulating a sound field with moving sources impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with moving sources, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 Pa to 0.10 Pa. Notably, our method signifies a paradigm shift as no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains. We anticipate that our findings will drive further exploration of deep neural operator methods, advancing research in immersive user experiences within virtual environments.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

Vision language models (VLMs) typically pair a modestly sized vision encoder with a large language model (LLM), e.g., Llama-70B, making the decoder the primary computational burden during training. To reduce costs, a potential promising strategy is to first train the vision encoder using a small language model before transferring it to the large one. We construct small "surrogate models" that share the same embedding space and representation language as the large target LLM by directly inheriting its shallow layers. Vision encoders trained on the surrogate can then be directly transferred to the larger model, a process we call zero-shot grafting -- when plugged directly into the full-size target LLM, the grafted pair surpasses the encoder-surrogate pair and, on some benchmarks, even performs on par with full decoder training with the target LLM. Furthermore, our surrogate training approach reduces overall VLM training costs by ~45% when using Llama-70B as the decoder.

Recent advances in neural surrogate modeling offer the potential for transformative innovations in applications such as automotive aerodynamics. Yet, industrial-scale problems often involve volumetric meshes with cell counts reaching the 100 millions, presenting major scalability challenges. Complex geometries further complicate modeling through intricate surface-volume interactions, while quantities such as vorticity are highly nonlinear and must satisfy strict divergence-free constraints. To address these requirements, we introduce AB-UPT as a novel modeling scheme for building neural surrogates for CFD simulations. AB-UPT is designed to: (i) decouple geometry encoding and prediction tasks via multi-branch operators; (ii) enable scalability to high-resolution outputs via neural simulation in a low-dimensional latent space, coupled with anchored neural field decoders to predict high-fidelity outputs; (iii) enforce physics consistency by a novel divergence-free formulation. We show that AB-UPT yields state-of-the-art predictive accuracy of surface and volume fields on automotive CFD simulations ranging from 33 thousand up to 150 million mesh cells. Furthermore, our anchored neural field architecture enables the enforcement of hard physical constraints on the physics predictions without degradation in performance, exemplified by modeling divergence-free vorticity fields. Notably, the proposed models can be trained on a single GPU in less than a day and predict industry-standard surface and volume fields within seconds. Additionally, we show that the flexible design of our method enables neural simulation from a CAD geometry alone, omitting the need for costly CFD meshing procedures.

Machine learning-based surrogate models have emerged as a powerful tool to accelerate simulation-driven scientific workflows. However, their widespread adoption is hindered by the lack of large-scale, diverse, and standardized datasets tailored to physics-based simulations. While existing initiatives provide valuable contributions, many are limited in scope-focusing on specific physics domains, relying on fragmented tooling, or adhering to overly simplistic datamodels that restrict generalization. To address these limitations, we introduce PLAID (Physics-Learning AI Datamodel), a flexible and extensible framework for representing and sharing datasets of physics simulations. PLAID defines a unified standard for describing simulation data and is accompanied by a library for creating, reading, and manipulating complex datasets across a wide range of physical use cases (gitlab.com/drti/plaid). We release six carefully crafted datasets under the PLAID standard, covering structural mechanics and computational fluid dynamics, and provide baseline benchmarks using representative learning methods. Benchmarking tools are made available on Hugging Face, enabling direct participation by the community and contribution to ongoing evaluation efforts (huggingface.co/PLAIDcompetitions).

Scaling has been critical in improving model performance and generalization in machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in other areas, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations. The dominant paradigm here is to incorporate many physical domain constraints into the model, such as rotational equivariance. We contend that these complex constraints inhibit the scaling ability of NNIPs, and are likely to lead to performance plateaus in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling strategies. Our findings indicate that scaling the model through attention mechanisms is efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency--at least 10x faster inference, 5x less memory usage--compared to existing NNIPs. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). We emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept for developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

We propose constrained causal Bayesian optimization (cCBO), an approach for finding interventions in a known causal graph that optimize a target variable under some constraints. cCBO first reduces the search space by exploiting the graph structure and, if available, an observational dataset; and then solves the restricted optimization problem by modelling target and constraint quantities using Gaussian processes and by sequentially selecting interventions via a constrained expected improvement acquisition function. We propose different surrogate models that enable to integrate observational and interventional data while capturing correlation among effects with increasing levels of sophistication. We evaluate cCBO on artificial and real-world causal graphs showing successful trade off between fast convergence and percentage of feasible interventions.

Genome-wide association study (GWAS) tests single nucleotide polymorphism (SNP) markers across the genome to localize the underlying causal variant of a trait. Because causal variants are seldom observed directly, a surrogate model based on genotyped markers are widely considered. Although many methods estimating the parameters of the surrogate model have been proposed, the connection between the surrogate model and the true causal model is yet investigated. In this work, we establish the connection between the surrogate model and the true causal model. The connection shows that population structure is accounted in GWAS by modelling the variant of interest and not the trait. Such observation explains how environmental confounding can be partially corrected using genetic covariates and why the previously claimed connection between PC correction and linear mixed models is incorrect.

The existence of a plethora of language models makes the problem of selecting the best one for a custom task challenging. Most state-of-the-art methods leverage transformer-based models (e.g., BERT) or their variants. Training such models and exploring their hyperparameter space, however, is computationally expensive. Prior work proposes several neural architecture search (NAS) methods that employ performance predictors (e.g., surrogate models) to address this issue; however, analysis has been limited to homogeneous models that use fixed dimensionality throughout the network. This leads to sub-optimal architectures. To address this limitation, we propose a suite of heterogeneous and flexible models, namely FlexiBERT, that have varied encoder layers with a diverse set of possible operations and different hidden dimensions. For better-posed surrogate modeling in this expanded design space, we propose a new graph-similarity-based embedding scheme. We also propose a novel NAS policy, called BOSHNAS, that leverages this new scheme, Bayesian modeling, and second-order optimization, to quickly train and use a neural surrogate model to converge to the optimal architecture. A comprehensive set of experiments shows that the proposed policy, when applied to the FlexiBERT design space, pushes the performance frontier upwards compared to traditional models. FlexiBERT-Mini, one of our proposed models, has 3% fewer parameters than BERT-Mini and achieves 8.9% higher GLUE score. A FlexiBERT model with equivalent performance as the best homogeneous model achieves 2.6x smaller size. FlexiBERT-Large, another proposed model, achieves state-of-the-art results, outperforming the baseline models by at least 5.7% on the GLUE benchmark.

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally activated events within the harmonic approximation of transition state theory. When combined directly with electronic structure calculations, the number of energy and atomic force evaluations needed for convergence is a primary issue. Here, we describe an efficient implementation of Gaussian process regression (GPR) acceleration of the minimum mode following method where a dimer is used to estimate the lowest eigenmode of the Hessian. A surrogate energy surface is constructed and updated after each electronic structure calculation. The method is applied to a test set of 500 molecular reactions previously generated by Hermez and coworkers [J. Chem. Theory Comput. 18, 6974 (2022)]. An order of magnitude reduction in the number of electronic structure calculations needed to reach the saddle point configurations is obtained by using the GPR compared to the dimer method. Despite the wide range in stiffness of the molecular degrees of freedom, the calculations are carried out using Cartesian coordinates and are found to require similar number of electronic structure calculations as an elaborate internal coordinate method implemented in the Sella software package. The present implementation of the GPR surrogate model in C++ is efficient enough for the wall time of the saddle point searches to be reduced in 3 out of 4 cases even though the calculations are carried out at a low Hartree-Fock level.

Leveraging Large Language Models (LLMs) for recommendation has recently garnered considerable attention, where fine-tuning plays a key role in LLMs' adaptation. However, the cost of fine-tuning LLMs on rapidly expanding recommendation data limits their practical application. To address this challenge, few-shot fine-tuning offers a promising approach to quickly adapt LLMs to new recommendation data. We propose the task of data pruning for efficient LLM-based recommendation, aimed at identifying representative samples tailored for LLMs' few-shot fine-tuning. While coreset selection is closely related to the proposed task, existing coreset selection methods often rely on suboptimal heuristic metrics or entail costly optimization on large-scale recommendation data. To tackle these issues, we introduce two objectives for the data pruning task in the context of LLM-based recommendation: 1) high accuracy aims to identify the influential samples that can lead to high overall performance; and 2) high efficiency underlines the low costs of the data pruning process. To pursue the two objectives, we propose a novel data pruning method based on two scores, i.e., influence score and effort score, to efficiently identify the influential samples. Particularly, the influence score is introduced to accurately estimate the influence of sample removal on the overall performance. To achieve low costs of the data pruning process, we use a small-sized surrogate model to replace LLMs to obtain the influence score. Considering the potential gap between the surrogate model and LLMs, we further propose an effort score to prioritize some hard samples specifically for LLMs. Empirical results on three real-world datasets validate the effectiveness of our proposed method. In particular, the proposed method uses only 2% samples to surpass the full data fine-tuning, reducing time costs by 97%.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

We propose transferability from Large Geometric Vicinity (LGV), a new technique to increase the transferability of black-box adversarial attacks. LGV starts from a pretrained surrogate model and collects multiple weight sets from a few additional training epochs with a constant and high learning rate. LGV exploits two geometric properties that we relate to transferability. First, models that belong to a wider weight optimum are better surrogates. Second, we identify a subspace able to generate an effective surrogate ensemble among this wider optimum. Through extensive experiments, we show that LGV alone outperforms all (combinations of) four established test-time transformations by 1.8 to 59.9 percentage points. Our findings shed new light on the importance of the geometry of the weight space to explain the transferability of adversarial examples.

Complex, temporally evolving phenomena, from climate to brain activity, are governed by dynamical systems (DS). DS reconstruction (DSR) seeks to infer generative surrogate models of these from observed data, reproducing their long-term behavior. Existing DSR approaches require purpose-training for any new system observed, lacking the zero-shot and in-context inference capabilities known from LLMs. Here we introduce DynaMix, a novel multivariate ALRNN-based mixture-of-experts architecture pre-trained for DSR, the first DSR model able to generalize zero-shot to out-of-domain DS. Just from a provided context signal, without any re-training, DynaMix faithfully forecasts the long-term evolution of novel DS where existing time series (TS) foundation models, like Chronos, fail -- at a fraction of the number of parameters and orders of magnitude faster inference times. DynaMix outperforms TS foundation models in terms of long-term statistics, and often also short-term forecasts, even on real-world time series, like traffic or weather data, typically used for training and evaluating TS models, but not at all part of DynaMix' training corpus. We illustrate some of the failure modes of TS models for DSR problems, and conclude that models built on DS principles may bear a huge potential also for advancing the TS prediction field.

As Contrastive Language-Image Pre-training (CLIP) models are increasingly adopted for diverse downstream tasks and integrated into large vision-language models (VLMs), their susceptibility to adversarial perturbations has emerged as a critical concern. In this work, we introduce X-Transfer, a novel attack method that exposes a universal adversarial vulnerability in CLIP. X-Transfer generates a Universal Adversarial Perturbation (UAP) capable of deceiving various CLIP encoders and downstream VLMs across different samples, tasks, and domains. We refer to this property as super transferability--a single perturbation achieving cross-data, cross-domain, cross-model, and cross-task adversarial transferability simultaneously. This is achieved through surrogate scaling, a key innovation of our approach. Unlike existing methods that rely on fixed surrogate models, which are computationally intensive to scale, X-Transfer employs an efficient surrogate scaling strategy that dynamically selects a small subset of suitable surrogates from a large search space. Extensive evaluations demonstrate that X-Transfer significantly outperforms previous state-of-the-art UAP methods, establishing a new benchmark for adversarial transferability across CLIP models. The code is publicly available in our https://github.com/HanxunH/XTransferBench{GitHub repository}.

This paper presents a methodology to learn surrogate models of steady state fluid dynamics simulations on meshed domains, based on Implicit Neural Representations (INRs). The proposed models can be applied directly to unstructured domains for different flow conditions, handle non-parametric 3D geometric variations, and generalize to unseen shapes at test time. The coordinate-based formulation naturally leads to robustness with respect to discretization, allowing an excellent trade-off between computational cost (memory footprint and training time) and accuracy. The method is demonstrated on two industrially relevant applications: a RANS dataset of the two-dimensional compressible flow over a transonic airfoil and a dataset of the surface pressure distribution over 3D wings, including shape, inflow condition, and control surface deflection variations. On the considered test cases, our approach achieves a more than three times lower test error and significantly improves generalization error on unseen geometries compared to state-of-the-art Graph Neural Network architectures. Remarkably, the method can perform inference five order of magnitude faster than the high fidelity solver on the RANS transonic airfoil dataset. Code is available at https://gitlab.isae-supaero.fr/gi.catalani/aero-nepf

Deep neural networks are vulnerable to adversarial examples, dictating the imperativeness to test the model's robustness before deployment. Transfer-based attackers craft adversarial examples against surrogate models and transfer them to victim models deployed in the black-box situation. To enhance the adversarial transferability, structure-based attackers adjust the backpropagation path to avoid the attack from overfitting the surrogate model. However, existing structure-based attackers fail to explore the convolution module in CNNs and modify the backpropagation graph heuristically, leading to limited effectiveness. In this paper, we propose backPropagation pAth Search (PAS), solving the aforementioned two problems. We first propose SkipConv to adjust the backpropagation path of convolution by structural reparameterization. To overcome the drawback of heuristically designed backpropagation paths, we further construct a DAG-based search space, utilize one-step approximation for path evaluation and employ Bayesian Optimization to search for the optimal path. We conduct comprehensive experiments in a wide range of transfer settings, showing that PAS improves the attack success rate by a huge margin for both normally trained and defense models.

Bayesian optimization is a highly efficient approach to optimizing objective functions which are expensive to query. These objectives are typically represented by Gaussian process (GP) surrogate models which are easy to optimize and support exact inference. While standard GP surrogates have been well-established in Bayesian optimization, Bayesian neural networks (BNNs) have recently become practical function approximators, with many benefits over standard GPs such as the ability to naturally handle non-stationarity and learn representations for high-dimensional data. In this paper, we study BNNs as alternatives to standard GP surrogates for optimization. We consider a variety of approximate inference procedures for finite-width BNNs, including high-quality Hamiltonian Monte Carlo, low-cost stochastic MCMC, and heuristics such as deep ensembles. We also consider infinite-width BNNs and partially stochastic models such as deep kernel learning. We evaluate this collection of surrogate models on diverse problems with varying dimensionality, number of objectives, non-stationarity, and discrete and continuous inputs. We find: (i) the ranking of methods is highly problem dependent, suggesting the need for tailored inductive biases; (ii) HMC is the most successful approximate inference procedure for fully stochastic BNNs; (iii) full stochasticity may be unnecessary as deep kernel learning is relatively competitive; (iv) infinite-width BNNs are particularly promising, especially in high dimensions.

Transferability is the property of adversarial examples to be misclassified by other models than the surrogate model for which they were crafted. Previous research has shown that early stopping the training of the surrogate model substantially increases transferability. A common hypothesis to explain this is that deep neural networks (DNNs) first learn robust features, which are more generic, thus a better surrogate. Then, at later epochs, DNNs learn non-robust features, which are more brittle, hence worst surrogate. First, we tend to refute this hypothesis, using transferability as a proxy for representation similarity. We then establish links between transferability and the exploration of the loss landscape in parameter space, focusing on sharpness, which is affected by early stopping. This leads us to evaluate surrogate models trained with seven minimizers that minimize both loss value and loss sharpness. Among them, SAM consistently outperforms early stopping by up to 28.8 percentage points. We discover that the strong SAM regularization from large flat neighborhoods tightly links to transferability. Finally, the best sharpness-aware minimizers prove competitive with other training methods and complement existing transferability techniques.

MATSim (Multi-Agent Transport Simulation Toolkit) is an open source large-scale agent-based transportation planning project applied to various areas like road transport, public transport, freight transport, regional evacuation, etc. BEAM (Behavior, Energy, Autonomy, and Mobility) framework extends MATSim to enable powerful and scalable analysis of urban transportation systems. The agents from the BEAM simulation exhibit 'mode choice' behavior based on multinomial logit model. In our study, we consider eight mode choices viz. bike, car, walk, ride hail, driving to transit, walking to transit, ride hail to transit, and ride hail pooling. The 'alternative specific constants' for each mode choice are critical hyperparameters in a configuration file related to a particular scenario under experimentation. We use the 'Urbansim-10k' BEAM scenario (with 10,000 population size) for all our experiments. Since these hyperparameters affect the simulation in complex ways, manual calibration methods are time consuming. We present a parallel Bayesian optimization method with early stopping rule to achieve fast convergence for the given multi-in-multi-out problem to its optimal configurations. Our model is based on an open source HpBandSter package. This approach combines hierarchy of several 1D Kernel Density Estimators (KDE) with a cheap evaluator (Hyperband, a single multidimensional KDE). Our model has also incorporated extrapolation based early stopping rule. With our model, we could achieve a 25% L1 norm for a large-scale BEAM simulation in fully autonomous manner. To the best of our knowledge, our work is the first of its kind applied to large-scale multi-agent transportation simulations. This work can be useful for surrogate modeling of scenarios with very large populations.

Bayesian optimisation (BO) uses probabilistic surrogate models - usually Gaussian processes (GPs) - for the optimisation of expensive black-box functions. At each BO iteration, the GP hyperparameters are fit to previously-evaluated data by maximising the marginal likelihood. However, this fails to account for uncertainty in the hyperparameters themselves, leading to overconfident model predictions. This uncertainty can be accounted for by taking the Bayesian approach of marginalising out the model hyperparameters. We investigate whether a fully-Bayesian treatment of the Gaussian process hyperparameters in BO (FBBO) leads to improved optimisation performance. Since an analytic approach is intractable, we compare FBBO using three approximate inference schemes to the maximum likelihood approach, using the Expected Improvement (EI) and Upper Confidence Bound (UCB) acquisition functions paired with ARD and isotropic Matern kernels, across 15 well-known benchmark problems for 4 observational noise settings. FBBO using EI with an ARD kernel leads to the best performance in the noise-free setting, with much less difference between combinations of BO components when the noise is increased. FBBO leads to over-exploration with UCB, but is not detrimental with EI. Therefore, we recommend that FBBO using EI with an ARD kernel as the default choice for BO.

We present a neural network emulator to constrain the thermal parameters of the intergalactic medium (IGM) at 5.4z6.0 using the Lyman-displaystylealpha (Lydisplaystylealpha) forest flux auto-correlation function. Our auto-differentiable JAX-based framework accelerates the surrogate model generation process using approximately 100 sparsely sampled Nyx hydrodynamical simulations with varying combinations of thermal parameters, i.e., the temperature at mean density T_{{0}}, the slope of the temperaturedisplaystyle-density relation displaystylegamma, and the mean transmission flux langle{F}{rangle}. We show that this emulator has a typical accuracy of 1.0% across the specified redshift range. Bayesian inference of the IGM thermal parameters, incorporating emulator uncertainty propagation, is further expedited using NumPyro Hamiltonian Monte Carlo. We compare both the inference results and computational cost of our framework with the traditional nearest-neighbor interpolation approach applied to the same set of mock Lyalpha flux. By examining the credibility contours of the marginalized posteriors for T_{{0}},gamma,and{langle}{F}{rangle} obtained using the emulator, the statistical reliability of measurements is established through inference on 100 realistic mock data sets of the auto-correlation function.

While deep learning has revolutionized the prediction of rigid protein structures, modelling the conformational ensembles of Intrinsically Disordered Proteins (IDPs) remains a key frontier. Current AI paradigms present a trade-off: Protein Language Models (PLMs) capture evolutionary statistics but lack explicit physical grounding, while generative models trained to model full ensembles are computationally expensive. In this work we critically assess these limits and propose a path forward. We introduce GeoGraph, a simulation-informed surrogate trained to predict ensemble-averaged statistics of residue-residue contact-map topology directly from sequence. By featurizing coarse-grained molecular dynamics simulations into residue- and sequence-level graph descriptors, we create a robust and information-rich learning target. Our evaluation demonstrates that this approach yields representations that are more predictive of key biophysical properties than existing methods.

In this work, we demonstrate that a simple two-layer neural network with standard activation functions can learn an arbitrary word operation in any finite group, provided sufficient width is available and exhibits grokking while doing so. To explain the mechanism by which this is achieved, we reframe the problem as that of learning a particular 3-tensor, which we show is typically of low rank. A key insight is that low-rank implementations of this tensor can be obtained by decomposing it along triplets of basic self-conjugate representations of the group and leveraging the fusion structure to rule out many components. Focusing on a phenomenologically similar but more tractable surrogate model, we show that the network is able to find such low-rank implementations (or approximations thereof), thereby using limited width to approximate the word-tensor in a generalizable way. In the case of the simple multiplication word, we further elucidate the form of these low-rank implementations, showing that the network effectively implements efficient matrix multiplication in the sense of Strassen. Our work also sheds light on the mechanism by which a network reaches such a solution under gradient descent.

Simulating atomic-scale processes, such as protein dynamics and catalytic reactions, is crucial for advancements in biology, chemistry, and materials science. Machine learning force fields (MLFFs) have emerged as powerful tools that achieve near quantum mechanical accuracy, with promising generalization capabilities. However, their practical use is often limited by long inference times compared to classical force fields, especially when running extensive molecular dynamics (MD) simulations required for many biological applications. In this study, we introduce BoostMD, a surrogate model architecture designed to accelerate MD simulations. BoostMD leverages node features computed at previous time steps to predict energies and forces based on positional changes. This approach reduces the complexity of the learning task, allowing BoostMD to be both smaller and significantly faster than conventional MLFFs. During simulations, the computationally intensive reference MLFF is evaluated only every N steps, while the lightweight BoostMD model handles the intermediate steps at a fraction of the computational cost. Our experiments demonstrate that BoostMD achieves an eight-fold speedup compared to the reference model and generalizes to unseen dipeptides. Furthermore, we find that BoostMD accurately samples the ground-truth Boltzmann distribution when running molecular dynamics. By combining efficient feature reuse with a streamlined architecture, BoostMD offers a robust solution for conducting large-scale, long-timescale molecular simulations, making high-accuracy ML-driven modeling more accessible and practical.

Meta-Bayesian optimisation (meta-BO) aims to improve the sample efficiency of Bayesian optimisation by leveraging data from related tasks. While previous methods successfully meta-learn either a surrogate model or an acquisition function independently, joint training of both components remains an open challenge. This paper proposes the first end-to-end differentiable meta-BO framework that generalises neural processes to learn acquisition functions via transformer architectures. We enable this end-to-end framework with reinforcement learning (RL) to tackle the lack of labelled acquisition data. Early on, we notice that training transformer-based neural processes from scratch with RL is challenging due to insufficient supervision, especially when rewards are sparse. We formalise this claim with a combinatorial analysis showing that the widely used notion of regret as a reward signal exhibits a logarithmic sparsity pattern in trajectory lengths. To tackle this problem, we augment the RL objective with an auxiliary task that guides part of the architecture to learn a valid probabilistic model as an inductive bias. We demonstrate that our method achieves state-of-the-art regret results against various baselines in experiments on standard hyperparameter optimisation tasks and also outperforms others in the real-world problems of mixed-integer programming tuning, antibody design, and logic synthesis for electronic design automation.

There is a growing interest in developing unlearnable examples (UEs) against visual privacy leaks on the Internet. UEs are training samples added with invisible but unlearnable noise, which have been found can prevent unauthorized training of machine learning models. UEs typically are generated via a bilevel optimization framework with a surrogate model to remove (minimize) errors from the original samples, and then applied to protect the data against unknown target models. However, existing UE generation methods all rely on an ideal assumption called label-consistency, where the hackers and protectors are assumed to hold the same label for a given sample. In this work, we propose and promote a more practical label-agnostic setting, where the hackers may exploit the protected data quite differently from the protectors. E.g., a m-class unlearnable dataset held by the protector may be exploited by the hacker as a n-class dataset. Existing UE generation methods are rendered ineffective in this challenging setting. To tackle this challenge, we present a novel technique called Unlearnable Clusters (UCs) to generate label-agnostic unlearnable examples with cluster-wise perturbations. Furthermore, we propose to leverage VisionandLanguage Pre-trained Models (VLPMs) like CLIP as the surrogate model to improve the transferability of the crafted UCs to diverse domains. We empirically verify the effectiveness of our proposed approach under a variety of settings with different datasets, target models, and even commercial platforms Microsoft Azure and Baidu PaddlePaddle. Code is available at https://github.com/jiamingzhang94/Unlearnable-Clusters.

An established way to improve the transferability of black-box evasion attacks is to craft the adversarial examples on an ensemble-based surrogate to increase diversity. We argue that transferability is fundamentally related to uncertainty. Based on a state-of-the-art Bayesian Deep Learning technique, we propose a new method to efficiently build a surrogate by sampling approximately from the posterior distribution of neural network weights, which represents the belief about the value of each parameter. Our extensive experiments on ImageNet, CIFAR-10 and MNIST show that our approach improves the success rates of four state-of-the-art attacks significantly (up to 83.2 percentage points), in both intra-architecture and inter-architecture transferability. On ImageNet, our approach can reach 94% of success rate while reducing training computations from 11.6 to 2.4 exaflops, compared to an ensemble of independently trained DNNs. Our vanilla surrogate achieves 87.5% of the time higher transferability than three test-time techniques designed for this purpose. Our work demonstrates that the way to train a surrogate has been overlooked, although it is an important element of transfer-based attacks. We are, therefore, the first to review the effectiveness of several training methods in increasing transferability. We provide new directions to better understand the transferability phenomenon and offer a simple but strong baseline for future work.

Neural architecture search (NAS) is a hard computationally expensive optimization problem with a discrete, vast, and spiky search space. One of the key research efforts dedicated to this space focuses on accelerating NAS via certain proxy evaluations of neural architectures. Different from the prevalent predictor-based methods using surrogate models and differentiable architecture search via supernetworks, we propose an optimization proxy to streamline the NAS as an end-to-end optimization framework, named OptiProxy-NAS. In particular, using a proxy representation, the NAS space is reformulated to be continuous, differentiable, and smooth. Thereby, any differentiable optimization method can be applied to the gradient-based search of the relaxed architecture parameters. Our comprehensive experiments on 12 NAS tasks of 4 search spaces across three different domains including computer vision, natural language processing, and resource-constrained NAS fully demonstrate the superior search results and efficiency. Further experiments on low-fidelity scenarios verify the flexibility.

Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic structures and predicting molecular properties, they are computationally expensive. Machine learning interatomic potentials (MLIPs) have emerged as promising surrogate models that aim to achieve DFT-level accuracy while enabling efficient large-scale atomistic simulations. The development of accurate and transferable MLIPs requires large-scale, high-quality datasets with both energy and force labels. Critically, MLIPs must generalize not only to stable geometries but also to intermediate, non-equilibrium conformations encountered during atomistic simulations. In this work, we introduce PubChemQCR, a large-scale dataset of molecular relaxation trajectories curated from the raw geometry optimization outputs of the PubChemQC project. PubChemQCR is the largest publicly available dataset of DFT-based relaxation trajectories for small organic molecules, comprising approximately 3.5 million trajectories and over 300 million molecular conformations computed at various levels of theory. Each conformation is labeled with both total energy and atomic forces, making the dataset suitable for training and evaluating MLIPs. To provide baselines for future developments, we benchmark nine representative MLIP models on the dataset. Our resources are publicly available at https://huggingface.co/divelab

Generative machine learning methods, such as diffusion models and flow matching, have shown great potential in modeling complex system behaviors and building efficient surrogate models. However, these methods typically learn the underlying physics implicitly from data. We propose Physics-Based Flow Matching (PBFM), a novel generative framework that explicitly embeds physical constraints, both PDE residuals and algebraic relations, into the flow matching objective. We also introduce temporal unrolling at training time that improves the accuracy of the final, noise-free sample prediction. Our method jointly minimizes the flow matching loss and the physics-based residual loss without requiring hyperparameter tuning of their relative weights. Additionally, we analyze the role of the minimum noise level, sigma_{min}, in the context of physical constraints and evaluate a stochastic sampling strategy that helps to reduce physical residuals. Through extensive benchmarks on three representative PDE problems, we show that our approach yields up to an 8times more accurate physical residuals compared to FM, while clearly outperforming existing algorithms in terms of distributional accuracy. PBFM thus provides a principled and efficient framework for surrogate modeling, uncertainty quantification, and accelerated simulation in physics and engineering applications.

Multiscale problems are ubiquitous in physics. Numerical simulations of such problems by solving partial differential equations (PDEs) at high resolution are computationally too expensive for many-query scenarios, e.g., uncertainty quantification, remeshing applications, topology optimization, and so forth. This limitation has motivated the application of data-driven surrogate models, where the microscale computations are substituted with a surrogate, usually acting as a black-box mapping between macroscale quantities. These models offer significant speedups but struggle with incorporating microscale physical constraints, such as the balance of linear momentum and constitutive models. In this contribution, we propose Equilibrium Neural Operator (EquiNO) as a complementary physics-informed PDE surrogate for predicting microscale physics and compare it with variational physics-informed neural and operator networks. Our framework, applicable to the so-called multiscale FE^{,2}, computations, introduces the FE-OL approach by integrating the finite element (FE) method with operator learning (OL). We apply the proposed FE-OL approach to quasi-static problems of solid mechanics. The results demonstrate that FE-OL can yield accurate solutions even when confronted with a restricted dataset during model development. Our results show that EquiNO achieves speedup factors exceeding 8000-fold compared to traditional methods and offers an optimal balance between data-driven and physics-based strategies.

Transformer neural operators have recently become an effective approach for surrogate modeling of systems governed by partial differential equations (PDEs). In this paper, we introduce a modified implicit factorized transformer (IFactFormer-m) model which replaces the original chained factorized attention with parallel factorized attention. The IFactFormer-m model successfully performs long-term predictions for turbulent channel flow, whereas the original IFactFormer (IFactFormer-o), Fourier neural operator (FNO), and implicit Fourier neural operator (IFNO) exhibit a poor performance. Turbulent channel flows are simulated by direct numerical simulation using fine grids at friction Reynolds numbers Re_{tau}approx 180,395,590, and filtered to coarse grids for training neural operator. The neural operator takes the current flow field as input and predicts the flow field at the next time step, and long-term prediction is achieved in the posterior through an autoregressive approach. The results show that IFactFormer-m, compared to other neural operators and the traditional large eddy simulation (LES) methods including dynamic Smagorinsky model (DSM) and the wall-adapted local eddy-viscosity (WALE) model, reduces prediction errors in the short term, and achieves stable and accurate long-term prediction of various statistical properties and flow structures, including the energy spectrum, mean streamwise velocity, root mean square (rms) values of fluctuating velocities, Reynolds shear stress, and spatial structures of instantaneous velocity. Moreover, the trained IFactFormer-m is much faster than traditional LES methods. By analyzing the attention kernels, we elucidate the reasons why IFactFormer-m converges faster and achieves a stable and accurate long-term prediction compared to IFactFormer-o. Code and data are available at: https://github.com/huiyu-2002/IFactFormer-m.

Finite Element Analysis (FEA) is a powerful but computationally intensive method for simulating physical phenomena. Recent advancements in machine learning have led to surrogate models capable of accelerating FEA. Yet there are still limitations in developing surrogates of transient FEA models that can simultaneously predict the solutions for both nodes and elements with applicability on both the 2D and 3D domains. Motivated by this research gap, this study proposes DeepFEA, a deep learning-based framework that leverages a multilayer Convolutional Long Short-Term Memory (ConvLSTM) network branching into two parallel convolutional neural networks to predict the solutions for both nodes and elements of FEA models. The proposed network is optimized using a novel adaptive learning algorithm, called Node-Element Loss Optimization (NELO). NELO minimizes the error occurring at both branches of the network enabling the prediction of solutions for transient FEA simulations. The experimental evaluation of DeepFEA is performed on three datasets in the context of structural mechanics, generated to serve as publicly available reference datasets. The results show that DeepFEA can achieve less than 3% normalized mean and root mean squared error for 2D and 3D simulation scenarios, and inference times that are two orders of magnitude faster than FEA. In contrast, relevant state-of-the-art methods face challenges with multi-dimensional output and dynamic input prediction. Furthermore, DeepFEA's robustness was demonstrated in a real-life biomedical scenario, confirming its suitability for accurate and efficient predictions of FEA simulations.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

Bayesian optimisation is a popular approach for optimising expensive black-box functions. The next location to be evaluated is selected via maximising an acquisition function that balances exploitation and exploration. Gaussian processes, the surrogate models of choice in Bayesian optimisation, are often used with a constant prior mean function equal to the arithmetic mean of the observed function values. We show that the rate of convergence can depend sensitively on the choice of mean function. We empirically investigate 8 mean functions (constant functions equal to the arithmetic mean, minimum, median and maximum of the observed function evaluations, linear, quadratic polynomials, random forests and RBF networks), using 10 synthetic test problems and two real-world problems, and using the Expected Improvement and Upper Confidence Bound acquisition functions. We find that for design dimensions ge5 using a constant mean function equal to the worst observed quality value is consistently the best choice on the synthetic problems considered. We argue that this worst-observed-quality function promotes exploitation leading to more rapid convergence. However, for the real-world tasks the more complex mean functions capable of modelling the fitness landscape may be effective, although there is no clearly optimum choice.

We propose a new method for learning the structure of convolutional neural networks (CNNs) that is more efficient than recent state-of-the-art methods based on reinforcement learning and evolutionary algorithms. Our approach uses a sequential model-based optimization (SMBO) strategy, in which we search for structures in order of increasing complexity, while simultaneously learning a surrogate model to guide the search through structure space. Direct comparison under the same search space shows that our method is up to 5 times more efficient than the RL method of Zoph et al. (2018) in terms of number of models evaluated, and 8 times faster in terms of total compute. The structures we discover in this way achieve state of the art classification accuracies on CIFAR-10 and ImageNet.

Nuclear fusion plays a pivotal role in the quest for reliable and sustainable energy production. A major roadblock to viable fusion power is understanding plasma turbulence, which significantly impairs plasma confinement, and is vital for next-generation reactor design. Plasma turbulence is governed by the nonlinear gyrokinetic equation, which evolves a 5D distribution function over time. Due to its high computational cost, reduced-order models are often employed in practice to approximate turbulent transport of energy. However, they omit nonlinear effects unique to the full 5D dynamics. To tackle this, we introduce GyroSwin, the first scalable 5D neural surrogate that can model 5D nonlinear gyrokinetic simulations, thereby capturing the physical phenomena neglected by reduced models, while providing accurate estimates of turbulent heat transport.GyroSwin (i) extends hierarchical Vision Transformers to 5D, (ii) introduces cross-attention and integration modules for latent 3Dleftrightarrow5D interactions between electrostatic potential fields and the distribution function, and (iii) performs channelwise mode separation inspired by nonlinear physics. We demonstrate that GyroSwin outperforms widely used reduced numerics on heat flux prediction, captures the turbulent energy cascade, and reduces the cost of fully resolved nonlinear gyrokinetics by three orders of magnitude while remaining physically verifiable. GyroSwin shows promising scaling laws, tested up to one billion parameters, paving the way for scalable neural surrogates for gyrokinetic simulations of plasma turbulence.

Perturbative availability poisons (PAPs) add small changes to images to prevent their use for model training. Current research adopts the belief that practical and effective approaches to countering PAPs do not exist. In this paper, we argue that it is time to abandon this belief. We present extensive experiments showing that 12 state-of-the-art PAP methods are vulnerable to Image Shortcut Squeezing (ISS), which is based on simple compression. For example, on average, ISS restores the CIFAR-10 model accuracy to 81.73%, surpassing the previous best preprocessing-based countermeasures by 37.97% absolute. ISS also (slightly) outperforms adversarial training and has higher generalizability to unseen perturbation norms and also higher efficiency. Our investigation reveals that the property of PAP perturbations depends on the type of surrogate model used for poison generation, and it explains why a specific ISS compression yields the best performance for a specific type of PAP perturbation. We further test stronger, adaptive poisoning, and show it falls short of being an ideal defense against ISS. Overall, our results demonstrate the importance of considering various (simple) countermeasures to ensure the meaningfulness of analysis carried out during the development of PAP methods.

Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further improvements. We propose a Bayesian optimisation (BO) approach for NAS that combines the Weisfeiler-Lehman graph kernel with a Gaussian process surrogate. Our method optimises the architecture in a highly data-efficient manner: it is capable of capturing the topological structures of the architectures and is scalable to large graphs, thus making the high-dimensional and graph-like search spaces amenable to BO. More importantly, our method affords interpretability by discovering useful network features and their corresponding impact on the network performance. Indeed, we demonstrate empirically that our surrogate model is capable of identifying useful motifs which can guide the generation of new architectures. We finally show that our method outperforms existing NAS approaches to achieve the state of the art on both closed- and open-domain search spaces.

The assessment of safety performance plays a pivotal role in the development and deployment of connected and automated vehicles (CAVs). A common approach involves designing testing scenarios based on prior knowledge of CAVs (e.g., surrogate models), conducting tests in these scenarios, and subsequently evaluating CAVs' safety performances. However, substantial differences between CAVs and the prior knowledge can significantly diminish the evaluation efficiency. In response to this issue, existing studies predominantly concentrate on the adaptive design of testing scenarios during the CAV testing process. Yet, these methods have limitations in their applicability to high-dimensional scenarios. To overcome this challenge, we develop an adaptive testing environment that bolsters evaluation robustness by incorporating multiple surrogate models and optimizing the combination coefficients of these surrogate models to enhance evaluation efficiency. We formulate the optimization problem as a regression task utilizing quadratic programming. To efficiently obtain the regression target via reinforcement learning, we propose the dense reinforcement learning method and devise a new adaptive policy with high sample efficiency. Essentially, our approach centers on learning the values of critical scenes displaying substantial surrogate-to-real gaps. The effectiveness of our method is validated in high-dimensional overtaking scenarios, demonstrating that our approach achieves notable evaluation efficiency.

Alignment in large language models (LLMs) is used to enforce guidelines such as safety. Yet, alignment fails in the face of jailbreak attacks that modify inputs to induce unsafe outputs. In this paper, we present and evaluate a method to assess the robustness of LLM alignment. We observe that alignment embeds a safety classifier in the target model that is responsible for deciding between refusal and compliance. We seek to extract an approximation of this classifier, called a surrogate classifier, from the LLM. We develop an algorithm for identifying candidate classifiers from subsets of the LLM model. We evaluate the degree to which the candidate classifiers approximate the model's embedded classifier in benign (F1 score) and adversarial (using surrogates in a white-box attack) settings. Our evaluation shows that the best candidates achieve accurate agreement (an F1 score above 80%) using as little as 20% of the model architecture. Further, we find attacks mounted on the surrogate models can be transferred with high accuracy. For example, a surrogate using only 50% of the Llama 2 model achieved an attack success rate (ASR) of 70%, a substantial improvement over attacking the LLM directly, where we only observed a 22% ASR. These results show that extracting surrogate classifiers is a viable (and highly effective) means for modeling (and therein addressing) the vulnerability of aligned models to jailbreaking attacks.

Explaining node predictions in graph neural networks (GNNs) often boils down to finding graph substructures that preserve predictions. Finding these structures usually implies back-propagating through the GNN, bonding the complexity (e.g., number of layers) of the GNN to the cost of explaining it. This naturally begs the question: Can we break this bond by explaining a simpler surrogate GNN? To answer the question, we propose Distill n' Explain (DnX). First, DnX learns a surrogate GNN via knowledge distillation. Then, DnX extracts node or edge-level explanations by solving a simple convex program. We also propose FastDnX, a faster version of DnX that leverages the linear decomposition of our surrogate model. Experiments show that DnX and FastDnX often outperform state-of-the-art GNN explainers while being orders of magnitude faster. Additionally, we support our empirical findings with theoretical results linking the quality of the surrogate model (i.e., distillation error) to the faithfulness of explanations.

The goal of this article is to provide an introduction to the desirability function approach to multi-objective optimization (direct and surrogate model-based), and multi-objective hyperparameter tuning. This work is based on the paper by Kuhn (2016). It presents a `Python` implementation of Kuhn's `R` package `desirability`. The `Python` package `spotdesirability` is available as part of the `sequential parameter optimization` framework. After a brief introduction to the desirability function approach is presented, three examples are given that demonstrate how to use the desirability functions for classical optimization, surrogate-model based optimization, and hyperparameter tuning.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

In critical applications, it is vital for classifiers to defer decision-making to humans. We propose a post-hoc method that makes existing classifiers selectively abstain from predicting certain samples. Our abstaining classifier is incentivized to maintain the original accuracy for each sub-population (i.e. no harm) while achieving a set of group fairness definitions to a user specified degree. To this end, we design an Integer Programming (IP) procedure that assigns abstention decisions for each training sample to satisfy a set of constraints. To generalize the abstaining decisions to test samples, we then train a surrogate model to learn the abstaining decisions based on the IP solutions in an end-to-end manner. We analyze the feasibility of the IP procedure to determine the possible abstention rate for different levels of unfairness tolerance and accuracy constraint for achieving no harm. To the best of our knowledge, this work is the first to identify the theoretical relationships between the constraint parameters and the required abstention rate. Our theoretical results are important since a high abstention rate is often infeasible in practice due to a lack of human resources. Our framework outperforms existing methods in terms of fairness disparity without sacrificing accuracy at similar abstention rates.

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

We introduce PDE-Transformer, an improved transformer-based architecture for surrogate modeling of physics simulations on regular grids. We combine recent architectural improvements of diffusion transformers with adjustments specific for large-scale simulations to yield a more scalable and versatile general-purpose transformer architecture, which can be used as the backbone for building large-scale foundation models in physical sciences. We demonstrate that our proposed architecture outperforms state-of-the-art transformer architectures for computer vision on a large dataset of 16 different types of PDEs. We propose to embed different physical channels individually as spatio-temporal tokens, which interact via channel-wise self-attention. This helps to maintain a consistent information density of tokens when learning multiple types of PDEs simultaneously. We demonstrate that our pre-trained models achieve improved performance on several challenging downstream tasks compared to training from scratch and also beat other foundation model architectures for physics simulations.

We present DrivAerNet++, the largest and most comprehensive multimodal dataset for aerodynamic car design. DrivAerNet++ comprises 8,000 diverse car designs modeled with high-fidelity computational fluid dynamics (CFD) simulations. The dataset includes diverse car configurations such as fastback, notchback, and estateback, with different underbody and wheel designs to represent both internal combustion engines and electric vehicles. Each entry in the dataset features detailed 3D meshes, parametric models, aerodynamic coefficients, and extensive flow and surface field data, along with segmented parts for car classification and point cloud data. This dataset supports a wide array of machine learning applications including data-driven design optimization, generative modeling, surrogate model training, CFD simulation acceleration, and geometric classification. With more than 39 TB of publicly available engineering data, DrivAerNet++ fills a significant gap in available resources, providing high-quality, diverse data to enhance model training, promote generalization, and accelerate automotive design processes. Along with rigorous dataset validation, we also provide ML benchmarking results on the task of aerodynamic drag prediction, showcasing the breadth of applications supported by our dataset. This dataset is set to significantly impact automotive design and broader engineering disciplines by fostering innovation and improving the fidelity of aerodynamic evaluations.

Designing nanophotonic structures traditionally grapples with the complexities of discrete parameters, such as real materials, often resorting to costly global optimization methods. This paper introduces an approach that leverages generative deep learning to map discrete parameter sets into a continuous latent space, enabling direct gradient-based optimization. For scenarios with non-differentiable physics evaluation functions, a neural network is employed as a differentiable surrogate model. The efficacy of this methodology is demonstrated by optimizing the directional scattering properties of core-shell nanoparticles composed of a selection of realistic materials. We derive suggestions for core-shell geometries with strong forward scattering and minimized backscattering. Our findings reveal significant improvements in computational efficiency and performance when compared to global optimization techniques. Beyond nanophotonics design problems, this framework holds promise for broad applications across all types of inverse problems constrained by discrete variables.

Machine Learning, particularly Generative Adversarial Networks (GANs), has revolutionised Super Resolution (SR). However, generated images often lack physical meaningfulness, which is essential for scientific applications. Our approach, PC-SRGAN, enhances image resolution while ensuring physical consistency for interpretable simulations. PC-SRGAN significantly improves both the Peak Signal-to-Noise Ratio and the Structural Similarity Index Measure compared to conventional methods, even with limited training data (e.g., only 13% of training data required for SRGAN). Beyond SR, PC-SRGAN augments physically meaningful machine learning, incorporating numerically justified time integrators and advanced quality metrics. These advancements promise reliable and causal machine-learning models in scientific domains. A significant advantage of PC-SRGAN over conventional SR techniques is its physical consistency, which makes it a viable surrogate model for time-dependent problems. PC-SRGAN advances scientific machine learning, offering improved accuracy and efficiency for image processing, enhanced process understanding, and broader applications to scientific research. We publicly release the complete source code at https://github.com/hasan-rakibul/PC-SRGAN.

Shape optimization is essential in aerospace vehicle design, including reentry systems, and propulsion system components, as it directly influences aerodynamic efficiency, structural integrity, and overall mission success. Rapid and accurate prediction of external and internal flows accelerates design iterations. To this end, we develop a new variant of DeepONet, called Fusion-DeepONet as a fast surrogate model for geometry-dependent hypersonic and supersonic flow fields. We evaluated Fusion-DeepONet in learning two external hypersonic flows and a supersonic shape-dependent internal flow problem. First, we compare the performance of Fusion-DeepONet with state-of-the-art neural operators to learn inviscid hypersonic flow around semi-elliptic blunt bodies for two grid types: uniform Cartesian and irregular grids. Fusion-DeepONet provides comparable accuracy to parameter-conditioned U-Net on uniform grids while outperforming MeshGraphNet and Vanilla-DeepONet on irregular grids. Fusion-DeepONet requires significantly fewer trainable parameters than U-Net, MeshGraphNet, and FNO. For the second hypersonic problem, we set up Fusion-DeepONet to map from geometry and free stream Mach number to the temperature field around a reentry capsule traveling at hypersonic speed. This fast surrogate is then improved to predict the spatial derivative of the temperature, resulting in an accurate prediction of heat flux at the surfaces of the capsule. To enhance the accuracy of spatial derivative prediction, we introduce a derivative-enhanced loss term with the least computation overhead. For the third problem, we show that Fusion-DeepONet outperforms MeshGraphNet in learning geometry-dependent supersonic flow in a converging-diverging nozzle configuration. For all the problems, we used high-fidelity simulations with a high-order entropy-stable DGSEM solver to generate training datasets with limited samples.

How areas of land are allocated for different uses, such as forests, urban areas, and agriculture, has a large effect on the terrestrial carbon balance, and therefore climate change. Based on available historical data on land-use changes and a simulation of the associated carbon emissions and removals, a surrogate model can be learned that makes it possible to evaluate the different options available to decision-makers efficiently. An evolutionary search process can then be used to discover effective land-use policies for specific locations. Such a system was built on the Project Resilience platform and evaluated with the Land-Use Harmonization dataset LUH2 and the bookkeeping model BLUE. It generates Pareto fronts that trade off carbon impact and amount of land-use change customized to different locations, thus providing a proof-of-concept tool that is potentially useful for land-use planning.

Safety alignment is critical for the ethical deployment of large language models (LLMs), guiding them to avoid generating harmful or unethical content. Current alignment techniques, such as supervised fine-tuning and reinforcement learning from human feedback, remain fragile and can be bypassed by carefully crafted adversarial prompts. Unfortunately, such attacks rely on trial and error, lack generalizability across models, and are constrained by scalability and reliability. This paper presents NeuroStrike, a novel and generalizable attack framework that exploits a fundamental vulnerability introduced by alignment techniques: the reliance on sparse, specialized safety neurons responsible for detecting and suppressing harmful inputs. We apply NeuroStrike to both white-box and black-box settings: In the white-box setting, NeuroStrike identifies safety neurons through feedforward activation analysis and prunes them during inference to disable safety mechanisms. In the black-box setting, we propose the first LLM profiling attack, which leverages safety neuron transferability by training adversarial prompt generators on open-weight surrogate models and then deploying them against black-box and proprietary targets. We evaluate NeuroStrike on over 20 open-weight LLMs from major LLM developers. By removing less than 0.6% of neurons in targeted layers, NeuroStrike achieves an average attack success rate (ASR) of 76.9% using only vanilla malicious prompts. Moreover, Neurostrike generalizes to four multimodal LLMs with 100% ASR on unsafe image inputs. Safety neurons transfer effectively across architectures, raising ASR to 78.5% on 11 fine-tuned models and 77.7% on five distilled models. The black-box LLM profiling attack achieves an average ASR of 63.7% across five black-box models, including the Google Gemini family.

Retrieval-Augmented Generation (RAG) leverages large language models (LLMs) combined with external contexts to enhance the accuracy and reliability of generated responses. However, reliably attributing generated content to specific context segments, context attribution, remains challenging due to the computationally intensive nature of current methods, which often require extensive fine-tuning or human annotation. In this work, we introduce a novel Jensen-Shannon Divergence driven method to Attribute Response to Context (ARC-JSD), enabling efficient and accurate identification of essential context sentences without additional fine-tuning or surrogate modelling. Evaluations on a wide range of RAG benchmarks, such as TyDi QA, Hotpot QA, and Musique, using instruction-tuned LLMs in different scales demonstrate superior accuracy and significant computational efficiency improvements compared to the previous surrogate-based method. Furthermore, our mechanistic analysis reveals specific attention heads and multilayer perceptron (MLP) layers responsible for context attribution, providing valuable insights into the internal workings of RAG models.

Machine learning has emerged as a powerful solution to the modern challenges in accelerator physics. However, the limited availability of beam time, the computational cost of simulations, and the high-dimensionality of optimisation problems pose significant challenges in generating the required data for training state-of-the-art machine learning models. In this work, we introduce Cheetah, a PyTorch-based high-speed differentiable linear-beam dynamics code. Cheetah enables the fast collection of large data sets by reducing computation times by multiple orders of magnitude and facilitates efficient gradient-based optimisation for accelerator tuning and system identification. This positions Cheetah as a user-friendly, readily extensible tool that integrates seamlessly with widely adopted machine learning tools. We showcase the utility of Cheetah through five examples, including reinforcement learning training, gradient-based beamline tuning, gradient-based system identification, physics-informed Bayesian optimisation priors, and modular neural network surrogate modelling of space charge effects. The use of such a high-speed differentiable simulation code will simplify the development of machine learning-based methods for particle accelerators and fast-track their integration into everyday operations of accelerator facilities.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.

Accurate and rapid prediction of wildfire trends is crucial for effective management and mitigation. However, the stochastic nature of fire propagation poses significant challenges in developing reliable simulators. In this paper, we introduce PyTorchFire, an open-access, PyTorch-based software that leverages GPU acceleration. With our redesigned differentiable wildfire Cellular Automata (CA) model, we achieve millisecond-level computational efficiency, significantly outperforming traditional CPU-based wildfire simulators on real-world-scale fires at high resolution. Real-time parameter calibration is made possible through gradient descent on our model, aligning simulations closely with observed wildfire behavior both temporally and spatially, thereby enhancing the realism of the simulations. Our PyTorchFire simulator, combined with real-world environmental data, demonstrates superior generalizability compared to supervised learning surrogate models. Its ability to predict and calibrate wildfire behavior in real-time ensures accuracy, stability, and efficiency. PyTorchFire has the potential to revolutionize wildfire simulation, serving as a powerful tool for wildfire prediction and management.

This paper presents a new open-source high-fidelity dataset for Machine Learning (ML) containing 355 geometric variants of the Windsor body, to help the development and testing of ML surrogate models for external automotive aerodynamics. Each Computational Fluid Dynamics (CFD) simulation was run with a GPU-native high-fidelity Wall-Modeled Large-Eddy Simulations (WMLES) using a Cartesian immersed-boundary method using more than 280M cells to ensure the greatest possible accuracy. The dataset contains geometry variants that exhibits a wide range of flow characteristics that are representative of those observed on road-cars. The dataset itself contains the 3D time-averaged volume & boundary data as well as the geometry and force & moment coefficients. This paper discusses the validation of the underlying CFD methods as well as contents and structure of the dataset. To the authors knowledge, this represents the first, large-scale high-fidelity CFD dataset for the Windsor body with a permissive open-source license (CC-BY-SA).

In recent years, applying deep learning to solve physics problems has attracted much attention. Data-driven deep learning methods produce fast numerical operators that can learn approximate solutions to the whole system of partial differential equations (i.e., surrogate modeling). Although these neural networks may have lower accuracy than traditional numerical methods, they, once trained, are orders of magnitude faster at inference. Hence, one crucial feature is that these operators can generalize to unseen PDE parameters without expensive re-training.In this paper, we construct CFDBench, a benchmark tailored for evaluating the generalization ability of neural operators after training in computational fluid dynamics (CFD) problems. It features four classic CFD problems: lid-driven cavity flow, laminar boundary layer flow in circular tubes, dam flows through the steps, and periodic Karman vortex street. The data contains a total of 302K frames of velocity and pressure fields, involving 739 cases with different operating condition parameters, generated with numerical methods. We evaluate the effectiveness of popular neural operators including feed-forward networks, DeepONet, FNO, U-Net, etc. on CFDBnech by predicting flows with non-periodic boundary conditions, fluid properties, and flow domain shapes that are not seen during training. Appropriate modifications were made to apply popular deep neural networks to CFDBench and enable the accommodation of more changing inputs. Empirical results on CFDBench show many baseline models have errors as high as 300% in some problems, and severe error accumulation when performing autoregressive inference. CFDBench facilitates a more comprehensive comparison between different neural operators for CFD compared to existing benchmarks.

Evasion attacks are a threat to machine learning models, where adversaries attempt to affect classifiers by injecting malicious samples. An alarming side-effect of evasion attacks is their ability to transfer among different models: this property is called transferability. Therefore, an attacker can produce adversarial samples on a custom model (surrogate) to conduct the attack on a victim's organization later. Although literature widely discusses how adversaries can transfer their attacks, their experimental settings are limited and far from reality. For instance, many experiments consider both attacker and defender sharing the same dataset, balance level (i.e., how the ground truth is distributed), and model architecture. In this work, we propose the DUMB attacker model. This framework allows analyzing if evasion attacks fail to transfer when the training conditions of surrogate and victim models differ. DUMB considers the following conditions: Dataset soUrces, Model architecture, and the Balance of the ground truth. We then propose a novel testbed to evaluate many state-of-the-art evasion attacks with DUMB; the testbed consists of three computer vision tasks with two distinct datasets each, four types of balance levels, and three model architectures. Our analysis, which generated 13K tests over 14 distinct attacks, led to numerous novel findings in the scope of transferable attacks with surrogate models. In particular, mismatches between attackers and victims in terms of dataset source, balance levels, and model architecture lead to non-negligible loss of attack performance.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Neural architecture search (NAS) promises to make deep learning accessible to non-experts by automating architecture engineering of deep neural networks. BANANAS is one state-of-the-art NAS method that is embedded within the Bayesian optimization framework. Recent experimental findings have demonstrated the strong performance of BANANAS on the NAS-Bench-101 benchmark being determined by its path encoding and not its choice of surrogate model. We present experimental results suggesting that the performance of BANANAS on the NAS-Bench-301 benchmark is determined by its acquisition function optimizer, which minimally mutates the incumbent.

Engineering design optimization seeks to automatically determine the shapes, topologies, or parameters of components that maximize performance under given conditions. This process often depends on physics-based simulations, which are difficult to install, computationally expensive, and require domain-specific expertise. To mitigate these challenges, we introduce EngiBench, the first open-source library and datasets spanning diverse domains for data-driven engineering design. EngiBench provides a unified API and a curated set of benchmarks -- covering aeronautics, heat conduction, photonics, and more -- that enable fair, reproducible comparisons of optimization and machine learning algorithms, such as generative or surrogate models. We also release EngiOpt, a companion library offering a collection of such algorithms compatible with the EngiBench interface. Both libraries are modular, letting users plug in novel algorithms or problems, automate end-to-end experiment workflows, and leverage built-in utilities for visualization, dataset generation, feasibility checks, and performance analysis. We demonstrate their versatility through experiments comparing state-of-the-art techniques across multiple engineering design problems, an undertaking that was previously prohibitively time-consuming to perform. Finally, we show that these problems pose significant challenges for standard machine learning methods due to highly sensitive and constrained design manifolds.

In this paper, we introduce an SE(3) diffusion model-based point cloud registration framework for 6D object pose estimation in real-world scenarios. Our approach formulates the 3D registration task as a denoising diffusion process, which progressively refines the pose of the source point cloud to obtain a precise alignment with the model point cloud. Training our framework involves two operations: An SE(3) diffusion process and an SE(3) reverse process. The SE(3) diffusion process gradually perturbs the optimal rigid transformation of a pair of point clouds by continuously injecting noise (perturbation transformation). By contrast, the SE(3) reverse process focuses on learning a denoising network that refines the noisy transformation step-by-step, bringing it closer to the optimal transformation for accurate pose estimation. Unlike standard diffusion models used in linear Euclidean spaces, our diffusion model operates on the SE(3) manifold. This requires exploiting the linear Lie algebra se(3) associated with SE(3) to constrain the transformation transitions during the diffusion and reverse processes. Additionally, to effectively train our denoising network, we derive a registration-specific variational lower bound as the optimization objective for model learning. Furthermore, we show that our denoising network can be constructed with a surrogate registration model, making our approach applicable to different deep registration networks. Extensive experiments demonstrate that our diffusion registration framework presents outstanding pose estimation performance on the real-world TUD-L, LINEMOD, and Occluded-LINEMOD datasets.

Neural ranking models (NRMs) have attracted considerable attention in information retrieval. Unfortunately, NRMs may inherit the adversarial vulnerabilities of general neural networks, which might be leveraged by black-hat search engine optimization practitioners. Recently, adversarial attacks against NRMs have been explored in the paired attack setting, generating an adversarial perturbation to a target document for a specific query. In this paper, we focus on a more general type of perturbation and introduce the topic-oriented adversarial ranking attack task against NRMs, which aims to find an imperceptible perturbation that can promote a target document in ranking for a group of queries with the same topic. We define both static and dynamic settings for the task and focus on decision-based black-box attacks. We propose a novel framework to improve topic-oriented attack performance based on a surrogate ranking model. The attack problem is formalized as a Markov decision process (MDP) and addressed using reinforcement learning. Specifically, a topic-oriented reward function guides the policy to find a successful adversarial example that can be promoted in rankings to as many queries as possible in a group. Experimental results demonstrate that the proposed framework can significantly outperform existing attack strategies, and we conclude by re-iterating that there exist potential risks for applying NRMs in the real world.

Large language models (LLMs) have shown remarkable instruction-following capabilities and achieved impressive performances in various applications. However, the performances of LLMs depend heavily on the instructions given to them, which are typically manually tuned with substantial human efforts. Recent work has used the query-efficient Bayesian optimization (BO) algorithm to automatically optimize the instructions given to black-box LLMs. However, BO usually falls short when optimizing highly sophisticated (e.g., high-dimensional) objective functions, such as the functions mapping an instruction to the performance of an LLM. This is mainly due to the limited expressive power of the Gaussian process (GP) which is used by BO as a surrogate to model the objective function. Meanwhile, it has been repeatedly shown that neural networks (NNs), especially pre-trained transformers, possess strong expressive power and can model highly complex functions. So, we adopt a neural bandit algorithm which replaces the GP in BO by an NN surrogate to optimize instructions for black-box LLMs. More importantly, the neural bandit algorithm allows us to naturally couple the NN surrogate with the hidden representation learned by a pre-trained transformer (i.e., an open-source LLM), which significantly boosts its performance. These motivate us to propose our INSTruction optimization usIng Neural bandits Coupled with Transformers (INSTINCT) algorithm. We perform instruction optimization for ChatGPT and use extensive experiments to show that INSTINCT consistently outperforms baselines in different tasks, e.g., various instruction induction tasks and the task of improving zero-shot chain-of-thought instructions. Our code is available at https://github.com/xqlin98/INSTINCT.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE