| Experiment: gcn+smiles on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.9566 | |
| RMSE: 1.5393, MAE: 1.2731, R2: 0.0743 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.9398 | |
| RMSE: 1.5351, MAE: 1.2295, R2: -0.0330 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.9639 | |
| RMSE: 1.4639, MAE: 1.2034, R2: 0.0240 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.9515 | |
| RMSE: 1.5266, MAE: 1.2519, R2: 0.0606 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.9504 | |
| RMSE: 1.4687, MAE: 1.2229, R2: 0.0524 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.5059 [1.4783, 1.5350] | |
| MAE: 1.2364 [1.2164, 1.2589] | |
| R2: 0.0351 [-0.0029, 0.0644] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 1.8375, MAE: 1.3801, R2: -0.0295 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.8375356009012365, 'mae': 1.3801325559616089, 'r2': -0.02945077419281006} | |
| Test RMSE: 1.8313 (95 % CI: 1.5812–2.1121) | |
| Test MAE : 1.3773 (95 % CI: 1.2624–1.4966) | |
| Test R² : -0.0315 (95 % CI: -0.2108–0.0743) | |