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| "version": "112bbedebdaecf59fb18e11c929080fb2f358246", |
| "dataset": "user_data", |
| "target": "target", |
| "atom_features": "cgcnn", |
| "neighbor_strategy": "k-nearest", |
| "id_tag": "jid", |
| "dtype": "float32", |
| "random_seed": 123, |
| "classification_threshold": null, |
| "n_val": null, |
| "n_test": null, |
| "n_train": null, |
| "train_ratio": 0.8, |
| "val_ratio": 0.1, |
| "test_ratio": 0.1, |
| "target_multiplication_factor": null, |
| "epochs": 200, |
| "batch_size": 32, |
| "weight_decay": 1e-05, |
| "learning_rate": 0.001, |
| "filename": "A", |
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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, |
| "compute_line_graph": true, |
| "num_workers": 0, |
| "cutoff": 8.0, |
| "cutoff_extra": 3.0, |
| "max_neighbors": 12, |
| "keep_data_order": true, |
| "normalize_graph_level_loss": false, |
| "distributed": false, |
| "data_parallel": false, |
| "n_early_stopping": null, |
| "output_dir": "train_log", |
| "use_lmdb": true, |
| "model": { |
| "name": "alignn_atomwise", |
| "alignn_layers": 4, |
| "gcn_layers": 4, |
| "atom_input_features": 92, |
| "edge_input_features": 80, |
| "triplet_input_features": 40, |
| "embedding_features": 64, |
| "hidden_features": 256, |
| "output_features": 1, |
| "grad_multiplier": -1, |
| "calculate_gradient": false, |
| "atomwise_output_features": 0, |
| "graphwise_weight": 1.0, |
| "gradwise_weight": 1.0, |
| "stresswise_weight": 0.0, |
| "atomwise_weight": 0.0, |
| "link": "identity", |
| "zero_inflated": false, |
| "classification": false, |
| "force_mult_natoms": false, |
| "energy_mult_natoms": false, |
| "include_pos_deriv": false, |
| "use_cutoff_function": false, |
| "inner_cutoff": 3.0, |
| "stress_multiplier": 1.0, |
| "add_reverse_forces": true, |
| "lg_on_fly": true, |
| "batch_stress": true, |
| "multiply_cutoff": false, |
| "use_penalty": true, |
| "extra_features": 0, |
| "exponent": 5, |
| "penalty_factor": 0.1, |
| "penalty_threshold": 1.0, |
| "additional_output_features": 0, |
| "additional_output_weight": 0.0 |
| } |
| } |
