| Experiment: sage+selfies on bindingdb | |
| FOLD 1/5 | |
| GNN Train Loss: 0.9560 | |
| RMSE: 1.5570, MAE: 1.2700, R2: 0.0528 | |
| FOLD 2/5 | |
| GNN Train Loss: 0.9405 | |
| RMSE: 1.5295, MAE: 1.2208, R2: -0.0255 | |
| FOLD 3/5 | |
| GNN Train Loss: 0.9346 | |
| RMSE: 1.4611, MAE: 1.2000, R2: 0.0277 | |
| FOLD 4/5 | |
| GNN Train Loss: 0.9611 | |
| RMSE: 1.5587, MAE: 1.2779, R2: 0.0205 | |
| FOLD 5/5 | |
| GNN Train Loss: 0.9435 | |
| RMSE: 1.5036, MAE: 1.2408, R2: 0.0068 | |
| ====== K-FOLD SUMMARY ====== | |
| RMSE: 1.5221 [1.4866, 1.5522] | |
| MAE: 1.2423 [1.2167, 1.2673] | |
| R2: 0.0164 [-0.0084, 0.0372] | |
| ★ Using fold 3 model for test inference | |
| RMSE: 1.9238, MAE: 1.3998, R2: -0.1283 | |
| ====== HELD-OUT TEST METRICS ====== | |
| {'rmse': 1.9237669029757383, 'mae': 1.399815320968628, 'r2': -0.12833726406097412} | |
| Test RMSE: 1.9251 (95 % CI: 1.6046–2.2936) | |
| Test MAE : 1.4001 (95 % CI: 1.2816–1.5341) | |
| Test R² : -0.1460 (95 % CI: -0.5350–0.0634) | |