| Experiment: gcn+ecfp on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.0852 | |
| RMSE: 1.9536, MAE: 1.5108, R2: -0.4911 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.0616 | |
| RMSE: 1.9378, MAE: 1.5399, R2: -0.6460 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.0782 | |
| RMSE: 1.8320, MAE: 1.4621, R2: -0.5285 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.0556 | |
| RMSE: 2.0135, MAE: 1.6022, R2: -0.6343 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.0695 | |
| RMSE: 2.3323, MAE: 1.6195, R2: -1.3897 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 2.0102 [1.8894, 2.1776] | |
| MAE: 1.5475 [1.4971, 1.5967] | |
| R2: -0.7360 [-1.0664, -0.5296] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 2.1806, MAE: 1.5863, R2: -0.4497 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 2.1805873093719375, 'mae': 1.5863122940063477, 'r2': -0.44970953464508057} | |
| Test RMSE: 2.1744 (95 % CI: 1.8807–2.5071) | |
| Test MAE : 1.5856 (95 % CI: 1.4413–1.7316) | |
| Test R² : -0.4582 (95 % CI: -0.6690–-0.2806) | |