| Experiment: gin+ecfp on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.0171 | |
| RMSE: 1.7724, MAE: 1.3869, R2: -0.2273 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.0217 | |
| RMSE: 1.7963, MAE: 1.4253, R2: -0.4145 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.0179 | |
| RMSE: 1.7046, MAE: 1.3570, R2: -0.3235 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.0196 | |
| RMSE: 1.8985, MAE: 1.5419, R2: -0.4530 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.0135 | |
| RMSE: 1.7420, MAE: 1.4135, R2: -0.3332 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.7838 [1.7318, 1.8468] | |
| MAE: 1.4238 [1.3796, 1.4852] | |
| R2: -0.3489 [-0.4146, -0.2697] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 2.0158, MAE: 1.4913, R2: -0.2389 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 2.0158109357372025, 'mae': 1.4913249015808105, 'r2': -0.23889243602752686} | |
| Test RMSE: 2.0116 (95 % CI: 1.7335–2.3415) | |
| Test MAE : 1.4942 (95 % CI: 1.3729–1.6222) | |
| Test R² : -0.2441 (95 % CI: -0.3634–-0.1405) | |