| Experiment: sage+ecfp on freesolv | |
| FOLD 1/5 | |
| GNN Train Loss: 0.0044 | |
| RMSE: 2.1845, MAE: 1.5875, R2: 0.6237 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.0059 | |
| RMSE: 1.8647, MAE: 1.1633, R2: 0.7881 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.0060 | |
| RMSE: 2.0170, MAE: 1.3163, R2: 0.7362 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.0036 | |
| RMSE: 1.6653, MAE: 1.2153, R2: 0.7606 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.0050 | |
| RMSE: 1.9074, MAE: 1.2864, R2: 0.7491 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.9318 [1.7841, 2.0840] | |
| MAE: 1.3189 [1.2043, 1.4671] | |
| R2: 0.7308 [0.6739, 0.7716] | |
| ★ Using fold 4 model for test inference | |
| RMSE: 2.5718, MAE: 1.7177, R2: 0.6006 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 2.5717555114503106, 'mae': 1.717659831047058, 'r2': 0.600629985332489} | |
| Test RMSE: 2.5430 (95 % CI: 2.0052–3.2978) | |
| Test MAE : 1.7124 (95 % CI: 1.4085–2.0726) | |
| Test R² : 0.5959 (95 % CI: 0.4749–0.7242) | |