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Experiment: gin+smiles on freesolv
FOLD 1/5
GNN Train Loss: 0.8659
RMSE: 3.4377, MAE: 2.7013, R2: 0.0682
FOLD 2/5
GNN Train Loss: 0.8895
RMSE: 3.8813, MAE: 2.6282, R2: 0.0819
FOLD 3/5
GNN Train Loss: 0.8878
RMSE: 3.7151, MAE: 2.5864, R2: 0.1050
FOLD 4/5
GNN Train Loss: 0.8683
RMSE: 3.2512, MAE: 2.4255, R2: 0.0877
FOLD 5/5
GNN Train Loss: 0.8904
RMSE: 3.5669, MAE: 2.7989, R2: 0.1227
====== K-FOLD SUMMARY ======
RMSE: 3.5770 [3.3813, 3.7593]
MAE: 2.6282 [2.5066, 2.7257]
R2: 0.0932 [0.0783, 0.1087]
★ Using fold 4 model for test inference
RMSE: 3.7932, MAE: 2.7270, R2: 0.1312
====== HELD-OUT TEST METRICS ======
{'rmse': 3.7932367672107077, 'mae': 2.7269906997680664, 'r2': 0.13116759061813354}
Test RMSE: 3.7822 (95 % CI: 2.9994–4.6367)
Test MAE : 2.7178 (95 % CI: 2.2620–3.1859)
Test R² : 0.1216 (95 % CI: -0.0223–0.2268)
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