| { | |
| "_comment": "that's all", | |
| "model": { | |
| "shared_dict": { | |
| "type_map_all": [ | |
| "H", | |
| "He", | |
| "Li", | |
| "Be", | |
| "B", | |
| "C", | |
| "N", | |
| "O", | |
| "F", | |
| "Ne", | |
| "Na", | |
| "Mg", | |
| "Al", | |
| "Si", | |
| "P", | |
| "S", | |
| "Cl", | |
| "Ar", | |
| "K", | |
| "Ca", | |
| "Sc", | |
| "Ti", | |
| "V", | |
| "Cr", | |
| "Mn", | |
| "Fe", | |
| "Co", | |
| "Ni", | |
| "Cu", | |
| "Zn", | |
| "Ga", | |
| "Ge", | |
| "As", | |
| "Se", | |
| "Br", | |
| "Kr", | |
| "Rb", | |
| "Sr", | |
| "Y", | |
| "Zr", | |
| "Nb", | |
| "Mo", | |
| "Tc", | |
| "Ru", | |
| "Rh", | |
| "Pd", | |
| "Ag", | |
| "Cd", | |
| "In", | |
| "Sn", | |
| "Sb", | |
| "Te", | |
| "I", | |
| "Xe", | |
| "Cs", | |
| "Ba", | |
| "La", | |
| "Ce", | |
| "Pr", | |
| "Nd", | |
| "Pm", | |
| "Sm", | |
| "Eu", | |
| "Gd", | |
| "Tb", | |
| "Dy", | |
| "Ho", | |
| "Er", | |
| "Tm", | |
| "Yb", | |
| "Lu", | |
| "Hf", | |
| "Ta", | |
| "W", | |
| "Re", | |
| "Os", | |
| "Ir", | |
| "Pt", | |
| "Au", | |
| "Hg", | |
| "Tl", | |
| "Pb", | |
| "Bi", | |
| "Po", | |
| "At", | |
| "Rn", | |
| "Fr", | |
| "Ra", | |
| "Ac", | |
| "Th", | |
| "Pa", | |
| "U", | |
| "Np", | |
| "Pu", | |
| "Am", | |
| "Cm", | |
| "Bk", | |
| "Cf", | |
| "Es", | |
| "Fm", | |
| "Md", | |
| "No", | |
| "Lr", | |
| "Rf", | |
| "Db", | |
| "Sg", | |
| "Bh", | |
| "Hs", | |
| "Mt", | |
| "Ds", | |
| "Rg", | |
| "Cn", | |
| "Nh", | |
| "Fl", | |
| "Mc", | |
| "Lv", | |
| "Ts", | |
| "Og" | |
| ], | |
| "dpa3_descriptor": { | |
| "type": "dpa3", | |
| "repflow": { | |
| "n_dim": 128, | |
| "e_dim": 64, | |
| "a_dim": 32, | |
| "nlayers": 16, | |
| "e_rcut": 6.0, | |
| "e_rcut_smth": 5.3, | |
| "e_sel": 1200, | |
| "a_rcut": 4.0, | |
| "a_rcut_smth": 3.5, | |
| "a_sel": 300, | |
| "axis_neuron": 4, | |
| "skip_stat": true, | |
| "a_compress_rate": 1, | |
| "a_compress_e_rate": 2, | |
| "a_compress_use_split": true, | |
| "update_angle": true, | |
| "smooth_edge_update": true, | |
| "use_dynamic_sel": true, | |
| "sel_reduce_factor": 10.0, | |
| "use_exp_switch": true, | |
| "update_style": "res_residual", | |
| "update_residual": 0.1, | |
| "update_residual_init": "const" | |
| }, | |
| "activation_function": "custom_silu:3.0", | |
| "precision": "float32", | |
| "use_tebd_bias": false, | |
| "concat_output_tebd": false | |
| }, | |
| "shared_fitting": { | |
| "neuron": [ | |
| 240, | |
| 240, | |
| 240 | |
| ], | |
| "activation_function": "custom_silu:3.0", | |
| "resnet_dt": true, | |
| "precision": "float32", | |
| "dim_case_embd": 31, | |
| "seed": 1, | |
| "_comment": " that's all" | |
| }, | |
| "_comment": "that's all" | |
| }, | |
| "model_dict": { | |
| "Organic_Reactions": { | |
| "type_map": "type_map_all", | |
| "descriptor": "dpa3_descriptor", | |
| "fitting_net": "shared_fitting" | |
| } | |
| } | |
| }, | |
| "learning_rate": { | |
| "type": "exp", | |
| "decay_steps": 5000, | |
| "start_lr": 0.001, | |
| "stop_lr": 1e-06, | |
| "_comment": "that's all" | |
| }, | |
| "loss_dict": { | |
| "Organic_Reactions": { | |
| "type": "ener", | |
| "start_pref_e": 0.2, | |
| "limit_pref_e": 20, | |
| "start_pref_f": 100, | |
| "limit_pref_f": 60, | |
| "start_pref_v": 0.02, | |
| "limit_pref_v": 1 | |
| } | |
| }, | |
| "training": { | |
| "model_prob": { | |
| "Organic_Reactions": 11.93 | |
| }, | |
| "data_dict": { | |
| "Organic_Reactions": { | |
| "stat_file": "/mnt/data_nas/zhangd/workplace/stat_files/multitask/beta4/Organic_Reactions.hdf5", | |
| "training_data": { | |
| "systems": [ | |
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| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/27/train", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/28/train", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/29/train", | |
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| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/31/train", | |
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| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/8/train", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/9/train" | |
| ], | |
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| "_comment": "that's all" | |
| }, | |
| "validation_data": { | |
| "systems": [ | |
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| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/18/valid", | |
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| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/21/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/22/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/23/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/24/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/25/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/26/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/27/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/28/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/29/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/30/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/31/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/32/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/33/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/4/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/5/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/6/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/7/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/8/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/77k_rxn_xtb2/9/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/10/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/11/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/12/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/13/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/14/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/15/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/16/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/17/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/18/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/19/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/20/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/21/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/22/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/23/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/24/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/25/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/26/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/27/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/28/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/29/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/30/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/31/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/32/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/33/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/5/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/6/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/7/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/8/valid", | |
| "/mnt/data_nas/public/public_training_data/organic_reactions_clean_split/80k_rxn_xtb2/9/valid" | |
| ], | |
| "batch_size": 1, | |
| "_comment": "that's all" | |
| } | |
| } | |
| }, | |
| "numb_steps": 8000000, | |
| "gradient_max_norm": 5.0, | |
| "max_ckpt_keep": 5000, | |
| "warmup_steps": 0, | |
| "seed": 10, | |
| "disp_file": "lcurve.out", | |
| "disp_freq": 10000, | |
| "save_freq": 10000, | |
| "_comment": "that's all" | |
| } | |
| } | |