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Experiment: polyatomic+polyatomic on lipophil
FOLD 1/5
GNN Train Loss: 0.4286
RMSE: 0.8033, MAE: 0.6121, R2: 0.5614
FOLD 2/5
GNN Train Loss: 0.4082
RMSE: 0.8277, MAE: 0.6283, R2: 0.5242
FOLD 3/5
GNN Train Loss: 0.4646
RMSE: 1.0686, MAE: 0.8525, R2: 0.2336
FOLD 4/5
GNN Train Loss: 0.4228
RMSE: 0.8646, MAE: 0.6720, R2: 0.4946
FOLD 5/5
GNN Train Loss: 0.4391
RMSE: 0.8195, MAE: 0.6323, R2: 0.5503
====== K-FOLD SUMMARY ======
RMSE: 0.8743 [0.8147, 0.9748]
MAE: 0.6832 [0.6226, 0.7724]
R2: 0.4736 [0.3514, 0.5495]
★ Using fold 1 model for test inference
RMSE: 0.8043, MAE: 0.6128, R2: 0.5614
====== HELD-OUT TEST METRICS ======
{'rmse': 0.804273702649856, 'mae': 0.6127852201461792, 'r2': 0.5613847374916077}
Test RMSE: 0.8041 (95 % CI: 0.7516–0.8585)
Test MAE : 0.6136 (95 % CI: 0.5733–0.6522)
Test R² : 0.5617 (95 % CI: 0.4998–0.6203)
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