| Experiment: sage+ecfp on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.0328 | |
| RMSE: 2.0164, MAE: 1.5621, R2: -0.5885 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.0291 | |
| RMSE: 2.0527, MAE: 1.6329, R2: -0.8471 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.0314 | |
| RMSE: 1.9125, MAE: 1.5087, R2: -0.6659 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.0254 | |
| RMSE: 2.0702, MAE: 1.6654, R2: -0.7277 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.0349 | |
| RMSE: 2.0278, MAE: 1.6167, R2: -0.8065 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 2.0157 [1.9613, 2.0563] | |
| MAE: 1.5984 [1.5506, 1.6427] | |
| R2: -0.7272 [-0.8028, -0.6442] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 2.1999, MAE: 1.6335, R2: -0.4755 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 2.1999243896669416, 'mae': 1.6334670782089233, 'r2': -0.47553515434265137} | |
| Test RMSE: 2.1945 (95 % CI: 1.9240–2.5469) | |
| Test MAE : 1.6303 (95 % CI: 1.4934–1.7703) | |
| Test R² : -0.4847 (95 % CI: -0.6705–-0.3110) | |