| Experiment: polyatomic+polyatomic on esol |
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| FOLD 1/5 |
| RMSE: 0.9593, MAE: 0.7000, R2: 0.7531 |
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| FOLD 2/5 |
| RMSE: 0.6840, MAE: 0.4976, R2: 0.8612 |
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| FOLD 3/5 |
| RMSE: 0.7321, MAE: 0.5618, R2: 0.8531 |
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| FOLD 4/5 |
| RMSE: 0.7950, MAE: 0.5903, R2: 0.8246 |
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| FOLD 5/5 |
| RMSE: 0.8642, MAE: 0.6658, R2: 0.7967 |
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| ====== K-FOLD SUMMARY ====== |
| RMSE: 0.8065 [0.7255, 0.8936] |
| MAE: 0.6036 [0.5347, 0.6644] |
| R2: 0.8184 [0.7835, 0.8490] |
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| ★ Using fold 2 model for test inference |
| RMSE: 0.7075, MAE: 0.5147, R2: 0.8612 |
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| ====== HELD-OUT TEST METRICS ====== |
| {'rmse': 0.7074806092102082, 'mae': 0.5146545767784119, 'r2': 0.8611921668052673} |
| Test RMSE: 0.7043 (95 % CI: 0.5948–0.8139) |
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| Test MAE : 0.5150 (95 % CI: 0.4441–0.5884) |
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| Test R² : 0.8595 (95 % CI: 0.8011–0.9025) |
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