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Experiment: polyatomic+polyatomic on bindingdb
FOLD 1/5
GNN Train Loss: 0.8965
RMSE: 1.5462, MAE: 1.2688, R2: 0.0660
FOLD 2/5
GNN Train Loss: 0.9111
RMSE: 1.5596, MAE: 1.2989, R2: 0.0780
FOLD 3/5
GNN Train Loss: 0.8896
RMSE: 1.6106, MAE: 1.3290, R2: 0.0211
FOLD 4/5
GNN Train Loss: 0.9180
RMSE: 1.6593, MAE: 1.3322, R2: -0.0659
FOLD 5/5
GNN Train Loss: 0.9116
RMSE: 1.5981, MAE: 1.3265, R2: 0.0310
====== K-FOLD SUMMARY ======
RMSE: 1.5943 [1.5619, 1.6296]
MAE: 1.3110 [1.2869, 1.3298]
R2: 0.0261 [-0.0201, 0.0638]
★ Using fold 1 model for test inference
RMSE: 1.5625, MAE: 1.2823, R2: 0.0660
====== HELD-OUT TEST METRICS ======
{'rmse': 1.5625251767991144, 'mae': 1.2822535037994385, 'r2': 0.0660201907157898}
Test RMSE: 1.5608 (95 % CI: 1.4350–1.6923)
Test MAE : 1.2846 (95 % CI: 1.1873–1.3814)
Test R² : 0.0614 (95 % CI: -0.0021–0.1309)
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