Molecular Graph Generation on MOSES
100UniquenessTraining Set
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Training Set2026.01 | 100 | 100 | 0 | 100 | 0.01 | 0.64 | 99.1 | — | |
| DiGress2026.01 | 100 | 85.7 | 95 | 97.1 | 1.19 | 0.52 | 14.8 | — | |
| DisCo2026.01 | 100 | 88.3 | 97.7 | 95.6 | 1.44 | 0.5 | 15.1 | — | |
| JT-VAEClass=Fragment2025.12 | 100 | 100 | 99.9 | 97.8 | 1 | 0.53 | 10 | — | |
| DiGressClass=Diffusion2025.12 | 100 | 85.7 | 95 | 97.1 | 1.19 | 0.52 | 14.8 | — | |
| PARDClass=AR+Diffusion2025.12 | 100 | 86.8 | 78.2 | 99 | 1 | 0.56 | 2.2 | — | |
| GVTClass=VQVAE+AR2025.12 | 100 | 99.42 | 61.43 | 99.59 | 0.16 | 0.64 | 3.4 | — | |
| DiGress2026.02 | 100 | — | 95 | — | — | 0.52 | 14.8 | — | |
| DisCo2026.02 | 100 | — | 97.7 | — | — | 0.5 | 15.1 | — | |
| G2PT2026.02 | 100 | — | 79.4 | — | — | 0.55 | 2.9 | — | |
| GEEL2026.02 | 100 | — | 81.1 | — | — | 0.52 | 3.6 | — | |
| PARD2026.06 | 100 | 86.8 | 78.2 | — | 1 | — | — | — | |
| Structure-Guided Autoregressive frameworkBackbone=LSTM2026.06 | 100 | 95.25 | 98.72 | — | 19.2 | — | — | — | |
| Cometh2026.01 | 99.9 | 90.5 | 92.6 | 99.1 | 1.27 | 0.54 | 16 | 19,000 | |
| DeFoG2026.01 | 99.9 | 92.8 | 92.1 | 98.9 | 1.95 | 0.55 | 14.4 | 18,000 | |
| LG-Flow2026.01 | 99.9 | 88.4 | 90.5 | 98.9 | 1.43 | 0.55 | 12.3 | 310 | |
| ConGressClass=Diffusion2025.12 | 99.9 | 83.4 | 96.4 | 94.8 | 1.48 | 0.5 | 16.4 | — | |
| Cometh2026.02 | 99.9 | — | 92.6 | — | — | 0.54 | 16 | — | |
| DeFoG2026.02 | 99.9 | — | 92.1 | — | — | 0.55 | 14.4 | — | |
| Flowette2026.02 | 99.9 | — | 98.1 | — | — | 0.58 | 15.3 | — | |
| VAEClass=SMILES2025.12 | 99.8 | 97.7 | 69.5 | 99.7 | 0.57 | 0.58 | 5.9 | — | |
| GraphINVENTClass=AR2025.12 | 99.8 | 96.4 | — | 95 | 1.22 | 0.54 | 12.7 | — | |
| GraphBFN2026.02 | 99.8 | — | 89 | — | — | 0.59 | 10 | — |