Unconstrained plogP Maximization on ZINC250k Latent Space
5.31st ScoreWAVE (UNSUP)
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| WAVE (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 5.3 | 5.22 | 5.14 | |
| WAVE (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 4.76 | 3.78 | 3.71 | |
| LDOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 4.74 | 3.61 | 3.55 | |
| HJ (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 4.39 | 3.7 | 3.48 | |
| HJ (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 4.26 | 4.1 | 4.07 | |
| GRADIENT FLOWOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 4.06 | 3.69 | 3.54 | |
| CHEMSPACEOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 3.74 | 3.69 | 3.64 | |
| RANDOMOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 3.52 | 3.43 | 3.37 |