/home/ubuntu/.conda/envs/comformer1/bin/python /home/ubuntu/sophia/code/ComFormer/comformer/scripts/train_jarvis.py
INFO: Pandarallel will run on 16 workers.
INFO: Pandarallel will use Memory file system to transfer data between the main process and workers.
fatal: not a git repository (or any of the parent directories): .git
name='iComformer' conv_layers=4 edge_layers=1 atom_input_features=92 edge_features=256 triplet_input_features=256 node_features=256 fc_layers=1 fc_features=256 output_features=1 node_layer_head=1 edge_layer_head=1 nn_based=False link='identity' zero_inflated=False use_angle=False angle_lattice=False classification=False
{'dataset': 'dft_3d', 'target': 'mbj_bandgap', 'epochs': 500, 'batch_size': 64, 'weight_decay': 1e-05, 'learning_rate': 0.001, 'criterion': 'mse', 'optimizer': 'adamw', 'scheduler': 'onecycle', 'save_dataloader': False, 'pin_memory': False, 'write_predictions': True, 'num_workers': 4, 'classification_threshold': None, 'atom_features': 'cgcnn', 'model': {'name': 'iComformer', 'use_angle': False}, 'cutoff': 4.0, 'max_neighbors': 25, 'matrix_input': False, 'pyg_input': True, 'use_lattice': True, 'use_angle': False, 'neighbor_strategy': 'k-nearest', 'output_dir': 'yourpath-jarvis'}
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': 'mbj_bandgap',
'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
Loading the zipfile...
Loading completed.
data range 27.501 0.0
./saved_data/train_datatest_graph_angle.pkl
graphs not saved11111111111111111111111111111111111111
mean 1.488970 std 2.316133
normalize using training mean 1.488970 and std 2.316053
warning: could not load CGCNN features for 103
Setting it to max atomic number available here, 103
warning: could not load CGCNN features for 101
Setting it to max atomic number available here, 103
warning: could not load CGCNN features for 102
Setting it to max atomic number available here, 103
data range 23.901 0.0
./saved_data/val_datatest_graph_angle.pkl
graphs not saved11111111111111111111111111111111111111
mean 1.575177 std 2.411932
normalize using training mean 1.488970 and std 2.316053
data range 14.498 0.0
./saved_data/test_datatest_graph_angle.pkl
graphs not saved11111111111111111111111111111111111111
mean 1.488127 std 2.255386
normalize using training mean 1.488970 and std 2.316053
n_train: 14537
n_val: 1817
n_test: 1817
std train: 2.316053234484043
I am using the correct version of matformer
I am using the correct version of matformer
I am using the correct version of matformer
I am using the correct version of matformer
I am using the invariant version of EPCNet
config:
{'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}
使用使用使用使用使用使用使用使用使用使用使用使用使用使用使用使用使用使用使用使用
使用warmup_steps= 2000
使用config.epochs= 500
使用steps_per_epoch= 227
使用pct_start= 0.01762114537444934
使用warmup_steps= 2000
使用config.epochs= 500
使用steps_per_epoch= 227
Total size: 18.967243194580078
Total trainable parameter number 4966497
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100%|██████████| 1817/1817 [00:09<00:00, 186.51it/s]
Test MAE: 0.2687768995987804
train= {'loss': [1.4285094139334389, 0.14521408081054688, 0.6088336154752891, 0.2542968951658005, 0.08072120397626566, 0.060061072462980966, 0.034030683240176295, 0.02257103016723095, 0.015402810689111113, 0.011315699715971421, 0.00966341905131739, 0.011955621484092679, 0.008345972598911908, 0.006777030780977089, 0.006310827931643582, 0.006523036221575632, 0.0065924134023389105, 0.007235208797034713, 0.007497810057081315, 0.0059825208218612334, 0.0049126458062999576, 0.006045156113376702, 0.0058393299842195885, 0.006040796834466741, 0.005784488984666732], 'mae': [2.0264885102062453, 0.49572205997109203, 1.4165144123212214, 0.6565092368085526, 0.3635104445990124, 0.35035584556720906, 0.22175986407688505, 0.17545114742864068, 0.15935550110396038, 0.12073957612817877, 0.09360037063327323, 0.1303999063422412, 0.06889784148794798, 0.07731338921528838, 0.0609197499644487, 0.054871283170961335, 0.0498089792829846, 0.044303624313285835, 0.03294533623437053, 0.03588441558976684, 0.02494248859252604, 0.0286916138279645, 0.018557668687338914, 0.01706945792912994, 0.01623096574389679], 'neg_mae': [-2.0264885102062453, -0.49572205997109203, -1.4165144123212214, -0.6565092368085526, -0.3635104445990124, -0.35035584556720906, -0.22175986407688505, -0.17545114742864068, -0.15935550110396038, -0.12073957612817877, -0.09360037063327323, -0.1303999063422412, -0.06889784148794798, -0.07731338921528838, -0.0609197499644487, -0.054871283170961335, -0.0498089792829846, -0.044303624313285835, -0.03294533623437053, -0.03588441558976684, -0.02494248859252604, -0.0286916138279645, -0.018557668687338914, -0.01706945792912994, -0.01623096574389679]}
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Toal time: 5210.497064113617
Process finished with exit code 0
bandgap
最新推荐文章于 2024-08-18 10:02:28 发布