config:
{‘atom_features’: ‘cgcnn’,
‘batch_size’: 64,
‘classification_threshold’: None,
‘criterion’: ‘mse’,
‘cutoff’: 4.0,
‘dataset’: ‘dft_3d’,
‘distributed’: False,
‘epochs’: 500,
‘filename’: ‘sample’,
‘id_tag’: ‘jid’,
‘keep_data_order’: False,
‘learning_rate’: 0.001,
‘log_tensorboard’: False,
‘matrix_input’: False,
‘max_neighbors’: 25,
‘model’: {‘angle_lattice’: False,
‘atom_input_features’: 92,
‘classification’: False,
‘conv_layers’: 4,
‘edge_features’: 256,
‘edge_layer_head’: 1,
‘edge_layers’: 1,
‘fc_features’: 256,
‘fc_layers’: 1,
‘link’: ‘identity’,
‘name’: ‘iComformer’,
‘nn_based’: False,
‘node_features’: 256,
‘node_layer_head’: 1,
‘output_features’: 1,
‘triplet_input_features’: 256,
‘use_angle’: False,
‘zero_inflated’: False},
‘n_early_stopping’: None,
‘n_test’: None,
‘n_train’: None,
‘n_val’: None,
‘neighbor_strategy’: ‘k-nearest’,
‘num_workers’: 4,
‘optimizer’: ‘adamw’,
‘output_dir’: ‘yourpath-jarvis’,
‘pin_memory’: False,
‘progress’: True,
‘pyg_input’: True,
‘random_seed’: 123,
‘save_dataloader’: False,
‘scheduler’: ‘onecycle’,
‘standard_scalar_and_pca’: False,
‘store_outputs’: True,
‘target’: ‘formation_energy_peratom’,
‘target_multiplication_factor’: None,
‘test_ratio’: 0.1,
‘train_ratio’: 0.8,
‘use_angle’: False,
‘use_canonize’: True,
‘use_lattice’: True,
‘val_ratio’: 0.1,
‘version’: ‘NA’,
‘warmup_steps’: 2000,
‘weight_decay’: 1e-05,
‘write_checkpoint’: True,
‘write_predictions’: True}
Obtaining 3D dataset 55k …
Reference:https://www.nature.com/articles/s41524-020-00440-1```
Train_MAE: -1.0000
Val_MAE: 0.0279
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0279
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0279
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0281
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0282
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0281
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: 0.0035
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0279
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0279
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: 0.0027
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0276
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0277
Train_MAE: -1.0000
Val_MAE: 0.0278
Train_MAE: 0.0029
100%|██████████| 5572/5572 [00:30<00:00, 185.62it/s]
Test MAE: 0.027845328053711628
train= {‘loss’: [0.048110550847546805, 0.01286015154301435, 0.01174589957313976, 0.006106072458727607, 0.006296409957710354, 0.004000316748673889, 0.003214865237816997, 0.0017346967568342712, 0.0009037383842742306, 0.0007796181344437873, 0.0007288084290493494, 0.0004937394425786775, 0.0003410679256093913, 0.00028277528953963313, 0.0002940928285149322, 0.00023428564784170567, 0.0001412789155354445, 0.00014068898156114007, 8.919395656249989e-05, 7.669603580544735e-05, 5.780908696610352e-05, 5.16678174508029e-05, 4.648424727820802e-05, 3.995885002030723e-05, 4.171640558660716e-05], ‘mae’: [0.1623355855927613, 0.09354461992890231, 0.08425431016130393, 0.06399288123790052, 0.06838260469508624, 0.054403671805504816, 0.04239567613887551, 0.0332436100575191, 0.022846250619409456, 0.02143963199524481, 0.019738886091201318, 0.017301675163967262, 0.013596468365065313, 0.012627438790934838, 0.012810204993381744, 0.012062741866256367, 0.008481620036689678, 0.008408680877924934, 0.006289985553808824, 0.005662859304388276, 0.004359522167736982, 0.00401693881889618, 0.0035321071561335935, 0.00266245698222004, 0.0029292829775719067], ‘neg_mae’: [-0.1623355855927613, -0.09354461992890231, -0.08425431016130393, -0.06399288123790052, -0.06838260469508624, -0.054403671805504816, -0.04239567613887551, -0.0332436100575191, -0.022846250619409456, -0.02143963199524481, -0.019738886091201318, -0.017301675163967262, -0.013596468365065313, -0.012627438790934838, -0.012810204993381744, -0.012062741866256367, -0.008481620036689678, -0.008408680877924934, -0.006289985553808824, -0.005662859304388276, -0.004359522167736982, -0.00401693881889618, -0.0035321071561335935, -0.00266245698222004, -0.0029292829775719067]}
validation= {‘loss’: [0.2589451800817731, 0.2539573537892309, 0.12873081777287626, 0.0892559577678812, 0.08455830058832278, 0.1268043408448669, 0.15795116863031497, 0.13844139274509473, 0.2253911906275256, 0.09576230761648595, 0.05892658781731266, 0.13361616244261293, 0.14154767442023616, 0.08331353636993759, 0.03470166798295646, 0.04820242147336061, 0.03638659674545814, 0.029820694320503324, 0.09734488081658023, 0.04734370900296617, 0.03161114111713979, 0.03333304668294972, 0.027971330730394386, 0.02448781879468896, 0.03311419212955168, 0.021278654021778327, 0.02271995051153775, 0.037164030403926455, 0.015176841582375011, 0.029472688148761618, 0.029363637683035314, 0.02323480858199898, 0.013793476696672111, 0.015823462913776266, 0.01782838640541866, 0.033387225249717975, 0.059474106492667364, 0.02015759753084731, 0.02320802074739303, 0.015804234592393898, 0.03170239514318006, 0.0182669080536941, 0.014566287227060604, 0.015636723617027545, 0.009300070247430911, 0.014913062939698669, 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Toal time: 18493.557280302048
Process finished with exit code 0