| { | |
| "id_col": "chem_id", | |
| "smiles_col": "smiles", | |
| "scalar_cols": [ | |
| "T" | |
| ], | |
| "theta_cols": [ | |
| "theta_log_Psat" | |
| ], | |
| "node_dim": 50, | |
| "phys_dim": 4, | |
| "k_theta": 1, | |
| "z_dim": 128, | |
| "pool": "mean", | |
| "gnn_hidden": 128, | |
| "gnn_layers": 5, | |
| "mlp_hidden": 256, | |
| "dropout": 0.1 | |
| } |