| Experiment: gin+smiles on bindingdb |
|
|
| FOLD 1/5 |
| GNN Train Loss: 0.9566 |
| RMSE: 1.5539, MAE: 1.2913, R2: 0.0566 |
|
|
| FOLD 2/5 |
| GNN Train Loss: 0.9461 |
| RMSE: 1.5077, MAE: 1.2368, R2: 0.0036 |
|
|
| FOLD 3/5 |
| GNN Train Loss: 0.9587 |
| RMSE: 1.4572, MAE: 1.2110, R2: 0.0330 |
|
|
| FOLD 4/5 |
| GNN Train Loss: 0.9732 |
| RMSE: 1.5450, MAE: 1.2673, R2: 0.0377 |
|
|
| FOLD 5/5 |
| GNN Train Loss: 0.9620 |
| RMSE: 1.4862, MAE: 1.2299, R2: 0.0296 |
|
|
| ====== K-FOLD SUMMARY ====== |
| RMSE: 1.5106 [1.4789, 1.5393] |
| MAE: 1.2471 [1.2237, 1.2721] |
| R2: 0.0316 [0.0163, 0.0458] |
|
|
| ★ Using fold 3 model for test inference |
| RMSE: 1.7594, MAE: 1.3573, R2: 0.0563 |
|
|
| ====== HELD-OUT TEST METRICS ====== |
| {'rmse': 1.7593861635440051, 'mae': 1.357285499572754, 'r2': 0.05625122785568237} |
| Test RMSE: 1.7566 (95 % CI: 1.5319–2.0345) |
|
|
| Test MAE : 1.3585 (95 % CI: 1.2572–1.4668) |
|
|
| Test R² : 0.0538 (95 % CI: 0.0184–0.0879) |
|
|
|
|
