| Experiment: gin+ecfp on freesolv | |
| FOLD 1/5 | |
| GNN Train Loss: 0.0027 | |
| RMSE: 1.9627, MAE: 1.4046, R2: 0.6963 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.0052 | |
| RMSE: 1.7123, MAE: 1.0102, R2: 0.8213 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.0100 | |
| RMSE: 1.7900, MAE: 1.1467, R2: 0.7922 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.0039 | |
| RMSE: 1.6437, MAE: 1.2223, R2: 0.7668 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.0050 | |
| RMSE: 1.7879, MAE: 1.2211, R2: 0.7796 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.7808 [1.6986, 1.8785] | |
| MAE: 1.1995 [1.0921, 1.3163] | |
| R2: 0.7719 [0.7321, 0.8046] | |
| ★ Using fold 4 model for test inference | |
| RMSE: 2.3560, MAE: 1.5695, R2: 0.6648 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 2.3560457297908033, 'mae': 1.5694881677627563, 'r2': 0.6648157835006714} | |
| Test RMSE: 2.3410 (95 % CI: 1.8118–2.9798) | |
| Test MAE : 1.5615 (95 % CI: 1.2744–1.8932) | |
| Test R² : 0.6625 (95 % CI: 0.5395–0.7721) | |