Molecular Property Optimization on Unconstrained Molecular Optimization ACAA1 Docking
-8.813Mean Docking ScoreWAVE
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| WAVEScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | -8.813 | 0.265 | -8.745 | |
| HJScenario=Supervised (SPV), Top-K molecules=1002024.05 | -8.792 | 0.332 | -8.675 | |
| WAVEScenario=Supervised (SPV), Top-K molecules=1002024.05 | -8.764 | 0.344 | -8.65 | |
| CHEMSPACETop-K molecules=1002024.05 | -8.749 | 0.356 | -8.64 | |
| GRADIENT FLOWTop-K molecules=1002024.05 | -8.735 | 0.337 | -8.65 | |
| LDTop-K molecules=1002024.05 | -8.709 | 0.372 | -8.585 | |
| HJScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | -8.668 | 0.243 | -8.63 | |
| RANDOMTop-K molecules=1002024.05 | -8.454 | 0.316 | -8.39 |