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Experiment: polyatomic+polyatomic on boilingpoint
FOLD 1/5
GNN Train Loss: 0.4130
RMSE: 50.0972, MAE: 37.4559, R2: 0.6537
FOLD 2/5
GNN Train Loss: 0.3834
RMSE: 48.2395, MAE: 34.7289, R2: 0.6893
FOLD 3/5
GNN Train Loss: 0.3783
RMSE: 48.5302, MAE: 36.6299, R2: 0.6869
FOLD 4/5
GNN Train Loss: 0.3835
RMSE: 48.6366, MAE: 36.8569, R2: 0.6743
FOLD 5/5
GNN Train Loss: 0.4080
RMSE: 52.3786, MAE: 39.1581, R2: 0.6332
====== K-FOLD SUMMARY ======
RMSE: 49.5443 [48.4352, 51.0945]
MAE: 36.9712 [35.6535, 38.1368]
R2: 0.6678 [0.6496, 0.6853]
★ Using fold 2 model for test inference
RMSE: 47.9525, MAE: 34.5223, R2: 0.6893
====== HELD-OUT TEST METRICS ======
{'rmse': 47.95245549793305, 'mae': 34.52228546142578, 'r2': 0.6892871856689453}
Test RMSE: 48.0145 (95 % CI: 42.8203–53.0284)
Test MAE : 34.3959 (95 % CI: 30.7221–38.1095)
Test R² : 0.6854 (95 % CI: 0.5992–0.7578)
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