Goal-directed molecule generation on ZINC250K
45.1Celecoxib Rediscovery RatePS-VAE
Evaluation Results
| Method | Links | |||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| PS-VAEVocabulary=Principal subgraphs2021.06 | 45.1 | 25.4 | 28.6 | 0.432 | 0.611 | 0.515 | 63.4 | 78.2 | 26.3 | 19.9 | 0.8 | 0.715 | 0.688 | 0.429 | 0.544 | 0.439 | 0.495 | 0 | 60.1 | 48.6 | — | — | — | — | — | |
| F-VAE*Vocabulary=FREED2021.06 | 31 | 21.5 | 23.6 | 0.39 | 0.484 | 0.377 | 5 | 56.7 | 20.4 | 19.8 | 0.768 | 0.685 | 0.532 | 0.403 | 0.463 | 0.35 | 0.45 | 0 | 57.7 | 45 | — | — | — | — | — | |
| H-VAE*Vocabulary=HierVAE2021.06 | 25.2 | 20.5 | 24 | 0.382 | 0.404 | 0.36 | 1.4 | 52.3 | 19.1 | 17.8 | 0.758 | 0.655 | 0.411 | 0.394 | 0.477 | 0.246 | 0.394 | 0 | 57.7 | 44.3 | — | — | — | — | — | |
| JT-VAE2021.06 | 24.5 | 17.1 | 22.5 | 0.351 | 0.426 | 0.278 | 0.4 | 20 | 16.1 | 16.6 | 0.693 | 0.607 | 0.33 | 0.37 | 0.442 | 0.16 | 0.393 | 0 | 57.6 | 44 | — | — | — | — | — | |
| HierVAE2021.06 | 22.3 | 18.1 | 19.1 | 0.24 | 0.43 | 0.281 | 5 | 2.3 | 11.5 | 12.6 | 0.538 | 0.523 | 0.305 | 0.361 | 0.341 | 0.092 | 0.268 | 0 | 55.9 | 41.7 | — | — | — | — | — | |
| MARS2021.06 | 13.7 | 16.3 | 7.2 | 0.35 | 0.567 | 0.297 | 12.4 | 43.5 | 16.7 | 16.6 | 0.745 | 0.682 | 0.552 | 0.418 | 0.477 | 0.261 | 0.329 | 0 | 57.2 | 44.2 | — | — | — | — | — | |
| GA2021.06 | 7.3 | 8 | 9.1 | 0.24 | 0.437 | 0.337 | 24.4 | 65.9 | 19 | 11.1 | 0.585 | 0.495 | 0.28 | 0.239 | 0.413 | 0.243 | 0.259 | 0 | 53 | 37.5 | — | — | — | — | — | |
| GDSS2024.10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 9.967 | 7.775 | 9.459 | 9.224 | 8.926 | |
| HierVAE2024.10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 9.487 | 6.812 | 8.081 | 8.978 | 8.285 | |
| MOODout-of-distribution control=false2024.10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.409 | 7.947 | 10.487 | 10.421 | 9.575 | |
| MORLD2024.10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 7.532 | 6.263 | 7.869 | 8.04 | 7.816 | |
| REINVENT2024.10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 8.702 | 7.205 | 8.77 | 8.392 | 8.165 | |
| Twigsarchitecture=GCN-based, stem processes=multiple2024.10 | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | — | 10.449 | 8.182 | 10.542 | 10.343 | 9.678 |