| { |
| "tasks": [ |
| "bbb_martins", |
| "herg", |
| "ames", |
| "cyp2d6_veith", |
| "solubility_aqsoldb", |
| "ld50_zhu" |
| ], |
| "task_type": { |
| "bbb_martins": "classification", |
| "herg": "classification", |
| "ames": "classification", |
| "cyp2d6_veith": "classification", |
| "solubility_aqsoldb": "regression", |
| "ld50_zhu": "regression" |
| }, |
| "task_metric": { |
| "bbb_martins": "roc-auc", |
| "herg": "roc-auc", |
| "ames": "roc-auc", |
| "cyp2d6_veith": "pr-auc", |
| "solubility_aqsoldb": "mae", |
| "ld50_zhu": "mae" |
| }, |
| "atom_feat_dim": 44, |
| "bond_feat_dim": 7, |
| "hidden_dim": 128, |
| "num_layers": 4, |
| "dropout": 0.1, |
| "reg_stats": { |
| "solubility_aqsoldb": { |
| "mean": -2.5785109996795654, |
| "std": 2.251413106918335 |
| }, |
| "ld50_zhu": { |
| "mean": 2.472342014312744, |
| "std": 0.9271544218063354 |
| } |
| }, |
| "test_scores_gnn": { |
| "bbb_martins": 0.8467401500938088, |
| "herg": 0.7751104565537555, |
| "ames": 0.8243601793651727, |
| "cyp2d6_veith": 0.6720729280809565, |
| "solubility_aqsoldb": 0.9549857378005981, |
| "ld50_zhu": 0.6212259531021118 |
| }, |
| "test_scores_rf_baseline": { |
| "bbb_martins": 0.8721075672295185, |
| "herg": 0.7918998527245951, |
| "ames": 0.8147721709843545, |
| "cyp2d6_veith": 0.6326637088310753, |
| "solubility_aqsoldb": 1.4511354366034017, |
| "ld50_zhu": 0.6788205191015927 |
| } |
| } |
