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Experiment: polyatomic+polyatomic on esol
FOLD 1/5
GNN Train Loss: 0.1418
RMSE: 0.8246, MAE: 0.5939, R2: 0.8176
FOLD 2/5
GNN Train Loss: 0.1645
RMSE: 0.8813, MAE: 0.6720, R2: 0.7696
FOLD 3/5
GNN Train Loss: 0.1537
RMSE: 0.7004, MAE: 0.5182, R2: 0.8655
FOLD 4/5
GNN Train Loss: 0.1721
RMSE: 0.7796, MAE: 0.6028, R2: 0.8314
FOLD 5/5
GNN Train Loss: 0.1769
RMSE: 0.8983, MAE: 0.7115, R2: 0.7803
====== K-FOLD SUMMARY ======
RMSE: 0.8169 [0.7524, 0.8767]
MAE: 0.6196 [0.5641, 0.6799]
R2: 0.8133 [0.7835, 0.8423]
★ Using fold 3 model for test inference
RMSE: 0.6963, MAE: 0.5152, R2: 0.8655
====== HELD-OUT TEST METRICS ======
{'rmse': 0.6963055623414837, 'mae': 0.5152462720870972, 'r2': 0.8655426502227783}
Test RMSE: 0.6955 (95 % CI: 0.5947–0.8033)
Test MAE : 0.5174 (95 % CI: 0.4523–0.5936)
Test R² : 0.8647 (95 % CI: 0.8202–0.9010)
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