Molecular Property Regression on PharmaBench
18.471CYP2C9 PredictionRF
Evaluation results
| Method | Links | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| RF2026.04 | 18.471 | 18.041 | 16.54 | 0.813 | 0.987 | 0.958 | 1.249 | 0.204 | 0.918 | |
| CMPNN2026.04 | 18.377 | 19.156 | 16.701 | 0.921 | 1.13 | 0.939 | 0.807 | 0.236 | 0.858 | |
| Trans-M2026.04 | 18.08 | 17.677 | 15.867 | 0.567 | 0.744 | 0.677 | 0.737 | 0.172 | 0.834 | |
| FraGAT2026.04 | 17.788 | 22.503 | 20.313 | 0.775 | 0.849 | 1.05 | 0.945 | 0.22 | 1.352 | |
| UniMol2026.04 | 17.774 | 18.071 | 15.895 | 0.613 | 0.824 | 0.651 | 0.745 | 0.179 | 0.707 | |
| XGBoost2026.04 | 17.582 | 17.819 | 16.123 | 0.647 | 0.844 | 0.819 | 1.071 | 0.186 | 0.832 | |
| PharmHGT2026.04 | 17.49 | 15.02 | 16.077 | 0.544 | 0.82 | 0.677 | 0.676 | 0.172 | 0.954 | |
| DHTNN2026.04 | 17.449 | 17.89 | 16.156 | 0.729 | 0.926 | 0.915 | 0.912 | 0.235 | 0.828 | |
| MPG2026.04 | 17.417 | 17.527 | 14.376 | 0.541 | 0.723 | 0.685 | 0.758 | 0.17 | 0.758 | |
| GraphFP2026.04 | 17.367 | 21.183 | 17.219 | 0.764 | 0.878 | 0.771 | 0.835 | 0.208 | 1.935 | |
| KANO2026.04 | 17.35 | 17.622 | 15.307 | 0.554 | 0.767 | 0.762 | 0.766 | 0.185 | 0.772 | |
| KP-GPT2026.04 | 17.036 | 16.86 | 16.379 | 0.564 | 0.726 | 0.881 | 0.728 | 0.172 | 1.221 | |
| FPGNN2026.04 | 16.933 | 17.611 | 15.606 | 0.604 | 0.774 | 0.716 | 0.838 | 0.179 | 0.747 | |
| FragFormer2026.04 | 16.855 | 14.425 | 15.894 | 0.514 | 0.702 | 0.596 | 0.667 | 0.157 | 0.895 | |
| BiScale-GTRInput format=Molecule2026.04 | 16.633 | 16.901 | 16.011 | 0.501 | 0.696 | 0.571 | 0.801 | 0.153 | 0.977 |