| { | |
| "train": { | |
| "seed": 516, | |
| "n_epochs": 20, | |
| "n_report_steps": 10000, | |
| "analyze_epochs": 1, | |
| "validate_epochs": 1, | |
| "grad_accumulate": 8, | |
| "n_samples": 256 | |
| }, | |
| "optimization": { | |
| "clip_grad": true, | |
| "lr": 0.0001, | |
| "resume": false, | |
| "weight_decay": 1e-12, | |
| "factor": 0.8, | |
| "patience": 2, | |
| "min_lr": 1e-06, | |
| "ema_decay": 0.9999 | |
| }, | |
| "dynamics": { | |
| "tanh": false, | |
| "attention": false, | |
| "beta1": 3.0, | |
| "atom_order": 2, | |
| "edge_order": 3, | |
| "hidden_dim": 256, | |
| "n_layers": 4, | |
| "atom_dim": 13, | |
| "edge_dim": 5, | |
| "t_dim": 1, | |
| "name": "egnn_b", | |
| "sample_steps": 2000, | |
| "sigma1_pos": 0.0005, | |
| "t_min": 0.0001, | |
| "w_edge": 10, | |
| "error_warmup_edge": 2 | |
| }, | |
| "dataset": { | |
| "name": "drugs", | |
| "smiles_file": "./data/drugs/smiles.pkl", | |
| "train_data": "./data/drugs/train_data.pkl", | |
| "valid_data": "./data/drugs/val_data.pkl", | |
| "batch_size": 8, | |
| "num_workers": 0, | |
| "remove_h": false | |
| } | |
| } |