Molecular Property Optimization on Unconstrained Molecular Optimization QED
0.911Mean QEDHJ
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| HJScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | 0.911 | 0.009 | 0.909 | |
| GRADIENT FLOWTop-K molecules=1002024.05 | 0.91 | 0.012 | 0.908 | |
| CHEMSPACETop-K molecules=1002024.05 | 0.907 | 0.014 | 0.906 | |
| LDTop-K molecules=1002024.05 | 0.905 | 0.014 | 0.903 | |
| RANDOMTop-K molecules=1002024.05 | 0.903 | 0.014 | 0.902 | |
| WAVEScenario=Supervised (SPV), Top-K molecules=1002024.05 | 0.903 | 0.015 | 0.898 | |
| HJScenario=Supervised (SPV), Top-K molecules=1002024.05 | 0.899 | 0.017 | 0.894 | |
| WAVEScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | 0.845 | 0.014 | 0.84 |