| { | |
| "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": 150, | |
| "batch_size": 64, | |
| "weight_decay": 1e-05, | |
| "learning_rate": 0.001, | |
| "filename": "A", | |
| "warmup_steps": 2000, | |
| "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 | |
| } | |
| } |