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Experiment: sage+selfies on bindingdb
FOLD 1/5
GNN Train Loss: 0.9560
RMSE: 1.5570, MAE: 1.2700, R2: 0.0528
FOLD 2/5
GNN Train Loss: 0.9405
RMSE: 1.5295, MAE: 1.2208, R2: -0.0255
FOLD 3/5
GNN Train Loss: 0.9346
RMSE: 1.4611, MAE: 1.2000, R2: 0.0277
FOLD 4/5
GNN Train Loss: 0.9611
RMSE: 1.5587, MAE: 1.2779, R2: 0.0205
FOLD 5/5
GNN Train Loss: 0.9435
RMSE: 1.5036, MAE: 1.2408, R2: 0.0068
====== K-FOLD SUMMARY ======
RMSE: 1.5221 [1.4866, 1.5522]
MAE: 1.2423 [1.2167, 1.2673]
R2: 0.0164 [-0.0084, 0.0372]
★ Using fold 3 model for test inference
RMSE: 1.9238, MAE: 1.3998, R2: -0.1283
====== HELD-OUT TEST METRICS ======
{'rmse': 1.9237669029757383, 'mae': 1.399815320968628, 'r2': -0.12833726406097412}
Test RMSE: 1.9251 (95 % CI: 1.6046–2.2936)
Test MAE : 1.4001 (95 % CI: 1.2816–1.5341)
Test R² : -0.1460 (95 % CI: -0.5350–0.0634)
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