Unconditional molecule generation on HIV MoleculeNet (test)
100ValidityReal data
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| Real dataType=—, Repr.=SELFIES2026.05 | 100 | 88.93 | 0 | 0.898 | 0.513 | 3.24 | |
| VAE-onlyType=VAE prior, Repr.=SELFIES‡2026.05 | 100 | 94.18 | 99.96 | 0.912 | 0.388 | 17.66 | |
| Latent GANType=GAN in latent, Repr.=SELFIES‡2026.05 | 100 | 95.26 | 99.99 | 0.899 | 0.365 | 19.83 | |
| LDMType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | 0.96 | 100 | 0.014 | 0.114 | 60.91 | |
| SiLDType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | 98.74 | 99.9 | 0.904 | 0.43 | 10.43 | |
| CharRNNType=RNN, Repr.=SELFIES‡2026.05 | 99.97 | 88.84 | 4.39 | 0.899 | 0.514 | 3.24 | |
| Transformer ARType=Transformer, Repr.=SELFIES‡2026.05 | 99.93 | 95.16 | 60.29 | 0.899 | 0.506 | 2.91 |