logs/polyatomicbasic-bench/polyatomicbasic/polyatomic_polyatomic_esol_20250730_204642.txt

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)