Experiment: polyatomic+polyatomic on lipophil

FOLD 1/5
RMSE: 0.8381, MAE: 0.6517, R2: 0.5226

FOLD 2/5
RMSE: 0.7816, MAE: 0.5874, R2: 0.5756

FOLD 3/5
RMSE: 0.7933, MAE: 0.5945, R2: 0.5777

FOLD 4/5
RMSE: 0.8226, MAE: 0.6172, R2: 0.5426

FOLD 5/5
RMSE: 0.8238, MAE: 0.6292, R2: 0.5456

====== K-FOLD SUMMARY ======
RMSE: 0.8121  [0.7945, 0.8293]
MAE: 0.6161  [0.5962, 0.6358]
R2: 0.5531  [0.5346, 0.5704]

★ Using fold 2 model for test inference
RMSE: 0.7911, MAE: 0.5945, R2: 0.5756

====== HELD-OUT TEST METRICS ======
{'rmse': 0.7911001278045477, 'mae': 0.5945204496383667, 'r2': 0.5756356716156006}
Test RMSE: 0.7913  (95 % CI: 0.7365–0.8514)

Test MAE : 0.5953  (95 % CI: 0.5563–0.6327)

Test R²  : 0.5766  (95 % CI: 0.5145–0.6325)