| Experiment: polyatomic+polyatomic on qm9 | |
| FOLD 1/5 | |
| RMSE: 1.6468, MAE: 1.4297, R2: 0.8533 | |
| FOLD 2/5 | |
| RMSE: 2.9690, MAE: 2.7931, R2: 0.5317 | |
| FOLD 3/5 | |
| RMSE: 1.5836, MAE: 1.3249, R2: 0.8696 | |
| FOLD 4/5 | |
| RMSE: 1.0997, MAE: 0.8261, R2: 0.9376 | |
| FOLD 5/5 | |
| RMSE: 1.2515, MAE: 0.9500, R2: 0.9164 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.7117 [1.2572, 2.3484] | |
| MAE: 1.4661 [0.9753, 2.1518] | |
| R2: 0.8179 [0.6729, 0.9155] | |
| ★ Using fold 4 model for test inference | |
| RMSE: 1.0867, MAE: 0.8167, R2: 0.9376 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.0866557428672936, 'mae': 0.8167256116867065, 'r2': 0.9376417994499207} | |
| Test RMSE: 1.0860 (95 % CI: 0.9564–1.2272) | |
| Test MAE : 0.8171 (95 % CI: 0.7381–0.9006) | |
| Test R² : 0.9367 (95 % CI: 0.9147–0.9544) | |