Molecular Optimization on ZINC 250K (Multi-Target Hit Ratio)
373.3Novel Hit Ratio (parp1)Twigs
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| Twigsarchitecture=GCN-based, stem processes=multiple2024.10 | 373.3 | 90 | 16.366 | 193.3 | 510 | |
| MOODout-of-distribution control=false, model_type=score-based diffusion2024.10 | 340 | 43.3 | 11.873 | 220.7 | 395.3 | |
| GDSSmodel_type=score-based diffusion2024.10 | 193.3 | 36.8 | 4.667 | 16.7 | 116.7 | |
| HierVAEmodel_type=VAE-based2024.10 | 55.3 | 0.7 | 0.507 | 20.7 | 22.7 | |
| REINVENTmodel_type=reinforcement learning2024.10 | 48 | 21.3 | 2.453 | 12.7 | 61.3 | |
| MORLDmodel_type=reinforcement learning2024.10 | 4.7 | 0.7 | 0.88 | 4.7 | 22.7 |