| Experiment: gin+selfies on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.9757 | |
| RMSE: 1.5584, MAE: 1.2829, R2: 0.0512 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.9506 | |
| RMSE: 1.4919, MAE: 1.2230, R2: 0.0243 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.9521 | |
| RMSE: 1.4578, MAE: 1.2127, R2: 0.0321 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.9585 | |
| RMSE: 1.5511, MAE: 1.2722, R2: 0.0301 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.9451 | |
| RMSE: 1.4885, MAE: 1.2289, R2: 0.0266 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.5105 [1.4769, 1.5429] | |
| MAE: 1.2441 [1.2201, 1.2699] | |
| R2: 0.0331 [0.0263, 0.0428] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 1.7509, MAE: 1.3484, R2: 0.0653 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.7508875094999254, 'mae': 1.348360538482666, 'r2': 0.06534677743911743} | |
| Test RMSE: 1.7480 (95 % CI: 1.5285–2.0136) | |
| Test MAE : 1.3502 (95 % CI: 1.2410–1.4656) | |
| Test R² : 0.0639 (95 % CI: 0.0251–0.1043) | |