Unconstrained QED Maximization on ZINC250k Latent Space
0.947Rank 1 ScoreWAVE (SPV)
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| WAVE (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.947 | 0.934 | 0.932 | |
| LDOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.947 | 0.947 | 0.942 | |
| HJ (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.946 | 0.941 | 0.94 | |
| GRADIENT FLOWOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.944 | 0.941 | 0.941 | |
| CHEMSPACEOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.941 | 0.936 | 0.933 | |
| RANDOMOptimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.94 | 0.933 | 0.932 | |
| HJ (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.93 | 0.928 | 0.927 | |
| WAVE (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=1000002024.05 | 0.905 | 0.902 | 0.878 |