| Experiment: gp+selfies on bindingdb | |
| FOLD 1/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.6027, MAE: 1.3185, R2: -0.0035 | |
| FOLD 2/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.5107, MAE: 1.2320, R2: -0.0004 | |
| FOLD 3/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.5007, MAE: 1.2661, R2: -0.0257 | |
| FOLD 4/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.5753, MAE: 1.2975, R2: -0.0004 | |
| FOLD 5/5 | |
| Training GP model... | |
| Evaluating GP model... | |
| RMSE: 1.5153, MAE: 1.2604, R2: -0.0087 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.5400 [1.5085, 1.5768] | |
| MAE: 1.2753 [1.2501, 1.3017] | |
| R2: -0.0077 [-0.0172, -0.0010] | |
| ★ Using fold 3 model for test inference | |
| Evaluating GP model... | |
| RMSE: 1.8114, MAE: 1.3790, R2: -0.0003 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.8113702712418467, 'mae': 1.3790373572231982, 'r2': -0.00034197488555598454} | |
| Test RMSE: 1.8034 (95 % CI: 1.5761–2.0769) | |
| Test MAE : 1.3793 (95 % CI: 1.2702–1.4972) | |
| Test R² : -0.0028 (95 % CI: -0.0139–-0.0000) | |