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