| Experiment: gp+ecfp on bindingdb | |
| FOLD 1/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.5326, MAE: 1.2571, R2: 0.0823 | |
| FOLD 2/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.4593, MAE: 1.1720, R2: 0.0665 | |
| FOLD 3/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.3997, MAE: 1.1361, R2: 0.1077 | |
| FOLD 4/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.5166, MAE: 1.2414, R2: 0.0728 | |
| FOLD 5/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.4447, MAE: 1.2015, R2: 0.0831 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.4713 [1.4267, 1.5118] | |
| MAE: 1.2018 [1.1635, 1.2397] | |
| R2: 0.0824 [0.0722, 0.0958] | |
| ★ Using fold 3 model for test inference | |
| Evaluating GP model... | |
| RMSE: 1.7011, MAE: 1.2663, R2: 0.1177 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.7011460718590876, 'mae': 1.2663183300531364, 'r2': 0.11769805958162904} | |
| Test RMSE: 1.6921 (95 % CI: 1.4672–1.9761) | |
| Test MAE : 1.2645 (95 % CI: 1.1611–1.3713) | |
| Test R² : 0.1160 (95 % CI: 0.0714–0.1646) | |