| Experiment: gat+smiles on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.9514 | |
| RMSE: 1.5340, MAE: 1.2692, R2: 0.0806 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.9419 | |
| RMSE: 1.4995, MAE: 1.2323, R2: 0.0143 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.9412 | |
| RMSE: 1.4703, MAE: 1.2275, R2: 0.0155 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.9436 | |
| RMSE: 1.5220, MAE: 1.2454, R2: 0.0662 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.9476 | |
| RMSE: 1.4768, MAE: 1.2251, R2: 0.0418 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.5002 [1.4787, 1.5223] | |
| MAE: 1.2401 [1.2275, 1.2561] | |
| R2: 0.0438 [0.0205, 0.0671] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 1.8019, MAE: 1.3712, R2: 0.0101 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.8018726674096883, 'mae': 1.3711559772491455, 'r2': 0.010120749473571777} | |
| Test RMSE: 1.7932 (95 % CI: 1.5775–2.0451) | |
| Test MAE : 1.3722 (95 % CI: 1.2613–1.4966) | |
| Test R² : 0.0054 (95 % CI: -0.1048–0.0787) | |