Molecular Property Optimization on Unconstrained Molecular Optimization plogP
3.405Mean plogPHJ
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| HJScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | 3.405 | 0.254 | 3.377 | |
| GRADIENT FLOWTop-K molecules=1002024.05 | 2.664 | 0.382 | 2.537 | |
| CHEMSPACETop-K molecules=1002024.05 | 2.58 | 0.406 | 2.446 | |
| WAVEScenario=Supervised (SPV), Top-K molecules=1002024.05 | 2.536 | 0.439 | 2.388 | |
| HJScenario=Supervised (SPV), Top-K molecules=1002024.05 | 2.482 | 0.397 | 2.382 | |
| LDTop-K molecules=1002024.05 | 2.463 | 0.388 | 2.399 | |
| RANDOMTop-K molecules=1002024.05 | 2.345 | 0.386 | 2.259 | |
| WAVEScenario=Unsupervised (UNSUP), Top-K molecules=1002024.05 | 1.736 | 0.401 | 1.61 |