Unconditional molecule generation on MUV MoleculeNet (test)
100ValidityReal data
Evaluation Results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| Real dataType=—, Repr.=SELFIES2026.05 | 100 | 95.03 | 0 | 0.86 | 0.675 | 4.52 | |
| CharRNNType=RNN, Repr.=SELFIES‡2026.05 | 100 | 95.12 | 8.17 | 0.862 | 0.676 | 4.36 | |
| Transformer ARType=Transformer, Repr.=SELFIES‡2026.05 | 100 | 99.33 | 83.08 | 0.866 | 0.668 | 4.06 | |
| VAE-onlyType=VAE prior, Repr.=SELFIES‡2026.05 | 100 | 94.98 | 100 | 0.919 | 0.364 | 33.48 | |
| Latent GANType=GAN in latent, Repr.=SELFIES‡2026.05 | 100 | 96.06 | 100 | 0.904 | 0.379 | 34.88 | |
| LDMType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | 95.6 | 100 | 0.811 | 0.237 | 41.2 | |
| SiLDType=Latent diffusion, Repr.=SELFIES‡2026.05 | 100 | 99.42 | 100 | 0.89 | 0.518 | 19.48 |