File size: 860 Bytes
9a67fbe |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 |
Experiment: sage+smiles on bindingdb
FOLD 1/5
GNN Train Loss: 0.9626
RMSE: 1.5762, MAE: 1.2768, R2: 0.0294
FOLD 2/5
GNN Train Loss: 0.9599
RMSE: 1.4857, MAE: 1.2226, R2: 0.0324
FOLD 3/5
GNN Train Loss: 0.9573
RMSE: 1.5084, MAE: 1.2550, R2: -0.0363
FOLD 4/5
GNN Train Loss: 0.9554
RMSE: 1.5206, MAE: 1.2468, R2: 0.0679
FOLD 5/5
GNN Train Loss: 0.9811
RMSE: 1.4882, MAE: 1.2327, R2: 0.0270
====== K-FOLD SUMMARY ======
RMSE: 1.5162 [1.4912, 1.5474]
MAE: 1.2469 [1.2311, 1.2637]
R2: 0.0243 [-0.0094, 0.0526]
★ Using fold 2 model for test inference
RMSE: 1.8698, MAE: 1.3790, R2: -0.0659
====== HELD-OUT TEST METRICS ======
{'rmse': 1.8697623531271643, 'mae': 1.378983497619629, 'r2': -0.06587648391723633}
Test RMSE: 1.8614 (95 % CI: 1.5443–2.2311)
Test MAE : 1.3816 (95 % CI: 1.2602–1.5166)
Test R² : -0.0690 (95 % CI: -0.3854–0.0891)
|