| { |
| "version": "NA", |
| "dataset": "custom", |
| "target": "target", |
| "atom_features": "cgcnn", |
| "neighbor_strategy": "k-nearest", |
| "id_tag": "id", |
| "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": "sample", |
| "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, |
| "num_workers": 4, |
| "cutoff": 6.0, |
| "max_neighbors": 25, |
| "keep_data_order": false, |
| "distributed": false, |
| "n_early_stopping": null, |
| "output_dir": "./mp_eform", |
| "matrix_input": false, |
| "pyg_input": true, |
| "use_lattice": true, |
| "use_angle": false, |
| "mean_train": -1.45031703117865, |
| "std_train": 1.2003775652752187, |
| "model": { |
| "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 |
| } |
| } |
