| Experiment: sage+smiles on freesolv | |
| FOLD 1/5 | |
| GNN Train Loss: 0.8019 | |
| RMSE: 3.5338, MAE: 2.7398, R2: 0.0154 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.8207 | |
| RMSE: 3.8484, MAE: 2.5789, R2: 0.0974 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.8065 | |
| RMSE: 3.5378, MAE: 2.5209, R2: 0.1884 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.8482 | |
| RMSE: 3.2052, MAE: 2.3895, R2: 0.1133 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.8157 | |
| RMSE: 3.4170, MAE: 2.6447, R2: 0.1949 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 3.5101 [3.3375, 3.7000] | |
| MAE: 2.5765 [2.4668, 2.6827] | |
| R2: 0.1228 [0.0646, 0.1760] | |
| ★ Using fold 4 model for test inference | |
| RMSE: 3.7707, MAE: 2.6762, R2: 0.1415 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 3.770711921437411, 'mae': 2.676204204559326, 'r2': 0.1414555311203003} | |
| Test RMSE: 3.7483 (95 % CI: 2.9797–4.7022) | |
| Test MAE : 2.6734 (95 % CI: 2.2214–3.1567) | |
| Test R² : 0.1340 (95 % CI: 0.0224–0.2356) | |