Molecule generation on NPGen
100ValidityJT-VAE
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| JT-VAERep. Level=Fragment (Graph)2025.02 | 100 | 97.2 | 99.5 | 0.5437 | 0.1055 | 1.2895 | 2.5645 | 4.07 | |
| HierVAERep. Level=Fragment (Graph)2025.02 | 100 | 81.5 | 97.7 | 0.3021 | 0.423 | 0.5771 | 1.4073 | 8.95 | |
| FragFMRep. Level=Fragment (Graph)2025.02 | 98 | 99 | 95.4 | 0.0374 | 0.0196 | 0.1482 | 0.357 | 1.34 | |
| SAFE-GPTRep. Level=Fragment (Sequence)2025.02 | 96.5 | 98.6 | 73.5 | 0.0024 | 0.0054 | 0.0414 | 0.1722 | 0.15 | |
| DeFoGRep. Level=Atom (Graph)2025.02 | 85.9 | 98.4 | 99.2 | 0.155 | 0.1252 | 0.4134 | 1.3597 | 4.46 | |
| DiGressRep. Level=Atom (Graph)2025.02 | 85.4 | 99.7 | 99.9 | 0.1957 | 0.0229 | 0.337 | 1.0309 | 2.05 | |
| GraphAFRep. Level=Atom (Graph)2025.02 | 79.1 | 63.6 | 95.6 | 0.8546 | 0.9713 | 3.3907 | 6.6905 | 25.11 | |
| MolHFRep. Level=Atom (Graph)2025.02 | 71 | 59.6 | 97.6 | 0.8831 | 1.8072 | 9.1608 | 10.376 | 31.26 |