Molecular Property Optimization on Unconstrained Molecular Optimization ESR1 Docking
-9.63Mean Docking ScoreWAVE
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| WAVEScenario=Supervised (SPV), Top-K molecules=1002024.05 | -9.63 | 0.399 | -9.525 | |
| HJScenario=Supervised (SPV), Top-K molecules=1002024.05 | -9.544 | 0.322 | -9.46 | |
| CHEMSPACETop-K molecules=1002024.05 | -9.523 | 0.409 | -9.395 | |
| GRADIENT FLOWTop-K molecules=1002024.05 | -9.452 | 0.338 | -9.365 | |
| LDTop-K molecules=1002024.05 | -9.4 | 0.36 | -9.3 | |
| HJScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | -9.132 | 0.321 | -9.09 | |
| RANDOMTop-K molecules=1002024.05 | -9.127 | 0.36 | -9.015 | |
| WAVEScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | -9.074 | 0.329 | -9 |