File size: 748 Bytes
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Experiment: polyatomic+polyatomic on freesolv
FOLD 1/5
RMSE: 1.8681, MAE: 1.3170, R2: 0.7248
FOLD 2/5
RMSE: 1.4955, MAE: 1.0240, R2: 0.8121
FOLD 3/5
RMSE: 1.5607, MAE: 1.0552, R2: 0.7994
FOLD 4/5
RMSE: 1.7659, MAE: 1.2820, R2: 0.7592
FOLD 5/5
RMSE: 1.7600, MAE: 1.2360, R2: 0.7477
====== K-FOLD SUMMARY ======
RMSE: 1.6886 [1.5745, 1.8045]
MAE: 1.1827 [1.0789, 1.2868]
R2: 0.7683 [0.7409, 0.7964]
★ Using fold 2 model for test inference
RMSE: 1.5264, MAE: 1.0450, R2: 0.8121
====== HELD-OUT TEST METRICS ======
{'rmse': 1.5264313062598338, 'mae': 1.0450139045715332, 'r2': 0.8120720386505127}
Test RMSE: 1.5153 (95 % CI: 1.1836–1.8625)
Test MAE : 1.0409 (95 % CI: 0.8381–1.2742)
Test R² : 0.8100 (95 % CI: 0.7173–0.8866)
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