| { | |
| "debug": true, | |
| "dataset_path": "path_to_your_trainset.json", | |
| "fptype": "morgan", | |
| "valid_ratio": 0.1, | |
| "batch_size": 1024, | |
| "lr": 0.0002, | |
| "weight_decay": 0.001, | |
| "patience": 2, | |
| "factor": 0.5, | |
| "add_nl": true, | |
| "binary_intn": false, | |
| "max_mz": 1200, | |
| "min_mz": 20, | |
| "energy": "Energy1", | |
| "epochs": 20, | |
| "bin_size": 0.01, | |
| "ms_embedding_dim": 138000, | |
| "mol_embedding_dim": 1024, | |
| "projection_layers": 1, | |
| "projection_dim": 2048, | |
| "tsfm_in_ms": true, | |
| "tsfm_in_mol": false, | |
| "tsfm_layers": 2, | |
| "tsfm_heads": 8, | |
| "dropout": 0.1, | |
| "nmodels": 1, | |
| "mol_encoder": "gnn+fp", | |
| "molgnn_n_filters_list": [ | |
| 256, | |
| 128, | |
| 256 | |
| ], | |
| "molgnn_nhead": 8, | |
| "molgnn_readout_layers": 1, | |
| "seed": 55812, | |
| "dev_name": "cuda:0", | |
| "keep_only_best_model": true | |
| } |