| { | |
| "version": "NA", | |
| "dataset": "custom", | |
| "target": "target", | |
| "atom_features": "cgcnn", | |
| "neighbor_strategy": "k-nearest", | |
| "id_tag": "id", | |
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| "train_ratio": 0.8, | |
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| "test_ratio": 0.1, | |
| "target_multiplication_factor": null, | |
| "epochs": 300, | |
| "batch_size": 64, | |
| "weight_decay": 1e-05, | |
| "learning_rate": 0.001, | |
| "filename": "sample", | |
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| "criterion": "mse", | |
| "optimizer": "adamw", | |
| "scheduler": "onecycle", | |
| "pin_memory": false, | |
| "save_dataloader": false, | |
| "write_checkpoint": true, | |
| "write_predictions": true, | |
| "store_outputs": true, | |
| "progress": true, | |
| "log_tensorboard": false, | |
| "standard_scalar_and_pca": false, | |
| "use_canonize": true, | |
| "num_workers": 4, | |
| "cutoff": 6.0, | |
| "max_neighbors": 25, | |
| "keep_data_order": false, | |
| "distributed": false, | |
| "n_early_stopping": null, | |
| "output_dir": "./mp_bulk_modulus", | |
| "matrix_input": false, | |
| "pyg_input": true, | |
| "use_lattice": true, | |
| "use_angle": false, | |
| "mean_train": 101.28746090254813, | |
| "std_train": 73.24307420840046, | |
| "model": { | |
| "name": "iComformer", | |
| "conv_layers": 4, | |
| "edge_layers": 1, | |
| "atom_input_features": 92, | |
| "edge_features": 256, | |
| "triplet_input_features": 256, | |
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| "link": "identity", | |
| "zero_inflated": false, | |
| "use_angle": false, | |
| "angle_lattice": false, | |
| "classification": false | |
| } | |
| } |