| Experiment: gin+smiles on freesolv | |
| FOLD 1/5 | |
| GNN Train Loss: 0.8659 | |
| RMSE: 3.4377, MAE: 2.7013, R2: 0.0682 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.8895 | |
| RMSE: 3.8813, MAE: 2.6282, R2: 0.0819 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.8878 | |
| RMSE: 3.7151, MAE: 2.5864, R2: 0.1050 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.8683 | |
| RMSE: 3.2512, MAE: 2.4255, R2: 0.0877 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.8904 | |
| RMSE: 3.5669, MAE: 2.7989, R2: 0.1227 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 3.5770 [3.3813, 3.7593] | |
| MAE: 2.6282 [2.5066, 2.7257] | |
| R2: 0.0932 [0.0783, 0.1087] | |
| ★ Using fold 4 model for test inference | |
| RMSE: 3.7932, MAE: 2.7270, R2: 0.1312 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 3.7932367672107077, 'mae': 2.7269906997680664, 'r2': 0.13116759061813354} | |
| Test RMSE: 3.7822 (95 % CI: 2.9994–4.6367) | |
| Test MAE : 2.7178 (95 % CI: 2.2620–3.1859) | |
| Test R² : 0.1216 (95 % CI: -0.0223–0.2268) | |