| Experiment: gat+ecfp on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.0448 | |
| RMSE: 2.2158, MAE: 1.6808, R2: -0.9182 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.0256 | |
| RMSE: 2.2666, MAE: 1.8282, R2: -1.2520 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.0417 | |
| RMSE: 2.2055, MAE: 1.7431, R2: -1.2155 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.0312 | |
| RMSE: 2.3380, MAE: 1.8459, R2: -1.2036 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.0400 | |
| RMSE: 2.6496, MAE: 1.8400, R2: -2.0842 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 2.3384 [2.2218, 2.4985] | |
| MAE: 1.7883 [1.7250, 1.8400] | |
| R2: -1.3438 [-1.7416, -1.0420] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 2.6823, MAE: 1.9119, R2: -1.1935 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 2.682283261974216, 'mae': 1.911918044090271, 'r2': -1.193528652191162} | |
| Test RMSE: 2.6672 (95 % CI: 2.2364–3.1913) | |
| Test MAE : 1.9156 (95 % CI: 1.7338–2.1126) | |
| Test R² : -1.2170 (95 % CI: -2.1555–-0.6869) | |