| Experiment: polyatomic+polyatomic on freesolv |
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| FOLD 1/5 |
| RMSE: 1.8681, MAE: 1.3170, R2: 0.7248 |
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| FOLD 2/5 |
| RMSE: 1.4955, MAE: 1.0240, R2: 0.8121 |
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| FOLD 3/5 |
| RMSE: 1.5607, MAE: 1.0552, R2: 0.7994 |
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| FOLD 4/5 |
| RMSE: 1.7659, MAE: 1.2820, R2: 0.7592 |
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| FOLD 5/5 |
| RMSE: 1.7600, MAE: 1.2360, R2: 0.7477 |
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| ====== K-FOLD SUMMARY ====== |
| RMSE: 1.6886 [1.5745, 1.8045] |
| MAE: 1.1827 [1.0789, 1.2868] |
| R2: 0.7683 [0.7409, 0.7964] |
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| ★ Using fold 2 model for test inference |
| RMSE: 1.5264, MAE: 1.0450, R2: 0.8121 |
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| ====== HELD-OUT TEST METRICS ====== |
| {'rmse': 1.5264313062598338, 'mae': 1.0450139045715332, 'r2': 0.8120720386505127} |
| Test RMSE: 1.5153 (95 % CI: 1.1836–1.8625) |
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| Test MAE : 1.0409 (95 % CI: 0.8381–1.2742) |
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| Test R² : 0.8100 (95 % CI: 0.7173–0.8866) |
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