| Experiment: sage+smiles on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.9626 | |
| RMSE: 1.5762, MAE: 1.2768, R2: 0.0294 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.9599 | |
| RMSE: 1.4857, MAE: 1.2226, R2: 0.0324 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.9573 | |
| RMSE: 1.5084, MAE: 1.2550, R2: -0.0363 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.9554 | |
| RMSE: 1.5206, MAE: 1.2468, R2: 0.0679 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.9811 | |
| RMSE: 1.4882, MAE: 1.2327, R2: 0.0270 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.5162 [1.4912, 1.5474] | |
| MAE: 1.2469 [1.2311, 1.2637] | |
| R2: 0.0243 [-0.0094, 0.0526] | |
| ★ Using fold 2 model for test inference | |
| RMSE: 1.8698, MAE: 1.3790, R2: -0.0659 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.8697623531271643, 'mae': 1.378983497619629, 'r2': -0.06587648391723633} | |
| Test RMSE: 1.8614 (95 % CI: 1.5443–2.2311) | |
| Test MAE : 1.3816 (95 % CI: 1.2602–1.5166) | |
| Test R² : -0.0690 (95 % CI: -0.3854–0.0891) | |