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Experiment: sage+ecfp on bindingdb
FOLD 1/5
GNN Train Loss: 0.0328
RMSE: 2.0164, MAE: 1.5621, R2: -0.5885
FOLD 2/5
GNN Train Loss: 0.0291
RMSE: 2.0527, MAE: 1.6329, R2: -0.8471
FOLD 3/5
GNN Train Loss: 0.0314
RMSE: 1.9125, MAE: 1.5087, R2: -0.6659
FOLD 4/5
GNN Train Loss: 0.0254
RMSE: 2.0702, MAE: 1.6654, R2: -0.7277
FOLD 5/5
GNN Train Loss: 0.0349
RMSE: 2.0278, MAE: 1.6167, R2: -0.8065
====== K-FOLD SUMMARY ======
RMSE: 2.0157 [1.9613, 2.0563]
MAE: 1.5984 [1.5506, 1.6427]
R2: -0.7272 [-0.8028, -0.6442]
★ Using fold 3 model for test inference
RMSE: 2.1999, MAE: 1.6335, R2: -0.4755
====== HELD-OUT TEST METRICS ======
{'rmse': 2.1999243896669416, 'mae': 1.6334670782089233, 'r2': -0.47553515434265137}
Test RMSE: 2.1945 (95 % CI: 1.9240–2.5469)
Test MAE : 1.6303 (95 % CI: 1.4934–1.7703)
Test R² : -0.4847 (95 % CI: -0.6705–-0.3110)
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