Unconditional molecule generation on PCBA MoleculeNet (test)
100ValidityReal data
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| Real dataType=—, Repr.=SELFIES2026.05 | 100 | 98.91 | 0 | 0.861 | 0.637 | 9.12 | |
| CharRNNType=RNN, Repr.=SELFIES‡2026.05 | 100 | 99.53 | 64.8 | 0.864 | 0.635 | 8.08 | |
| Transformer ARType=Transformer, Repr.=SELFIES‡2026.05 | 100 | 99.94 | 95.12 | 0.869 | 0.624 | 7.38 | |
| VAE-onlyType=VAE prior, Repr.=SELFIES‡2026.05 | 100 | 91.65 | 99.74 | 0.915 | 0.389 | 28.62 | |
| Latent GANType=GAN in latent, Repr.=SELFIES‡2026.05 | 100 | 94.93 | 99.82 | 0.898 | 0.357 | 30.41 | |
| LDMType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | 0.57 | 94.7 | 0.016 | 0.09 | 77.1 | |
| SiLDType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | 98.57 | 99.8 | 0.895 | 0.491 | 17.79 |