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Experiment: gin+selfies on bindingdb
FOLD 1/5
GNN Train Loss: 0.9757
RMSE: 1.5584, MAE: 1.2829, R2: 0.0512
FOLD 2/5
GNN Train Loss: 0.9506
RMSE: 1.4919, MAE: 1.2230, R2: 0.0243
FOLD 3/5
GNN Train Loss: 0.9521
RMSE: 1.4578, MAE: 1.2127, R2: 0.0321
FOLD 4/5
GNN Train Loss: 0.9585
RMSE: 1.5511, MAE: 1.2722, R2: 0.0301
FOLD 5/5
GNN Train Loss: 0.9451
RMSE: 1.4885, MAE: 1.2289, R2: 0.0266
====== K-FOLD SUMMARY ======
RMSE: 1.5105 [1.4769, 1.5429]
MAE: 1.2441 [1.2201, 1.2699]
R2: 0.0331 [0.0263, 0.0428]
★ Using fold 3 model for test inference
RMSE: 1.7509, MAE: 1.3484, R2: 0.0653
====== HELD-OUT TEST METRICS ======
{'rmse': 1.7508875094999254, 'mae': 1.348360538482666, 'r2': 0.06534677743911743}
Test RMSE: 1.7480 (95 % CI: 1.5285–2.0136)
Test MAE : 1.3502 (95 % CI: 1.2410–1.4656)
Test R² : 0.0639 (95 % CI: 0.0251–0.1043)
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