Unconstrained ACAA1 Docking Score Minimization on ZINC250k Latent Space
-10.48Docking Score (1st)WAVE (SPV)
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| WAVE (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.48 | -10.04 | -9.88 | |
| LDOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -10.34 | -9.74 | -9.64 | |
| GRADIENT FLOWOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -9.9 | -9.64 | -9.61 | |
| HJ (SPV)Optimization Scenario=Supervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -9.89 | -9.61 | -9.6 | |
| RANDOMOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -9.86 | -9.5 | -9.34 | |
| CHEMSPACEOptimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -9.81 | -9.72 | -9.63 | |
| HJ (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -9.73 | -9.31 | -9.24 | |
| WAVE (UNSUP)Optimization Scenario=Unsupervised, Optimization steps=10, Step size=0.1, Number of sampled molecules=100002024.05 | -9.69 | -9.64 | -9.57 |