Unconditional Molecular Generation on MOSES
100ValidityTraining set
Evaluation results
| Method | Links | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Training setCategory=N/A2026.02 | 100 | 95.4 | — | — | 100 | — | 100 | 0.48 | 0.59 | — | — | — | |
| Training setCategory=-2026.02 | 100 | 95.4 | — | — | 100 | — | 100 | 0.48 | 0.59 | — | — | — | |
| Training set2025.06 | 100 | — | — | 99.1 | 100 | 0 | 100 | 0.01 | 0.64 | — | — | — | |
| JT-VAERep. Level=Fragment (Graph), Generation approach=autoregressive2025.02 | 100 | — | — | — | 100 | 99.9 | 97.8 | 1 | 0.53 | — | 10 | — | |
| MolGrowRep. Level=Fragment (Graph), Generation approach=one-shot2025.02 | 100 | — | — | — | 100 | 99.8 | 82.7 | 6.39 | 0.42 | — | 7.7 | — | |
| SAFE-GPTCategory=1D Sequence2026.02 | 99.8 | 92.8 | 0.12 | 0.015 | 98.9 | 43.7 | 97.7 | 0.72 | 0.57 | 6.3 | — | — | |
| SAFE-GPTCategory=1D Sequence2026.02 | 99.8 | 92.8 | 0.12 | 0.015 | 98.9 | 43.7 | 97.7 | 0.72 | 0.57 | 6.3 | — | — | |
| FragFMRep. Level=Fragment (Graph), Generation approach=one-shot2025.02 | 99.8 | — | — | — | 100 | 87.1 | 99.1 | 0.58 | 0.56 | — | 10.9 | — | |
| GenMolCategory=1D Sequence2026.02 | 99.7 | 62.1 | 0.05 | 0.012 | 64 | 68.9 | 98.1 | 16.36 | 0.64 | 1.6 | — | — | |
| GenMolCategory=1D Sequence2026.02 | 99.7 | 62.1 | 0.05 | 0.012 | 64 | 68.9 | 98.1 | 16.4 | 0.64 | 1.6 | — | — | |
| MolGram (GPT)Params=87.5M2026.06 | 99.67 | — | — | — | 99.54 | 97.96 | — | 0.0669 | — | — | — | 99.92 | |
| MolGram (GPT)Params=27.2M2026.06 | 99.63 | — | — | — | 99.47 | 97.94 | — | 0.0673 | — | — | — | 99.91 | |
| MolGPTParams=85.4M2026.06 | 99.6 | — | — | — | 99.45 | 97.86 | — | 0.068 | — | — | — | 99.92 | |
| MolGPTParams=25.5M2026.06 | 99.51 | — | — | — | 99.42 | 97.83 | — | 0.0684 | — | — | — | 99.92 | |
| MolHITCategory=2D Graph2026.02 | 99.1 | 94.2 | 0.39 | 0.033 | 99.8 | 91.4 | 98 | 1.03 | 0.55 | 14.4 | — | — | |
| MolHITCategory=2D Graph2026.02 | 99.1 | 94.2 | 0.39 | 0.033 | 99.8 | 91.4 | 98 | 1.03 | 0.55 | 14.4 | — | — | |
| SAFE-GPTRep. Level=Fragment (Sequence), Generation approach=autoregressive2025.02 | 98.1 | — | — | — | 100 | 90.9 | 98.2 | 0.71 | 0.54 | — | 9.8 | — | |
| VAECategory=1D Sequence2026.02 | 97.7 | 92.8 | 0.22 | 0.031 | 99.7 | 69.5 | 99.7 | 0.57 | 0.58 | 5.9 | — | — | |
| VAECategory=1D Sequence2026.02 | 97.7 | 92.8 | 0.22 | 0.031 | 99.7 | 69.5 | 99.7 | 0.57 | 0.58 | 5.9 | — | — | |
| CharRNNCategory=1D Sequence2026.02 | 97.5 | 92.6 | 0.29 | 0.035 | 99.9 | 84.2 | 99.4 | 0.52 | 0.56 | 11 | — | — | |
| CharRNNCategory=1D Sequence2026.02 | 97.5 | 92.6 | 0.29 | 0.035 | 99.9 | 84.2 | 99.4 | 0.52 | 0.56 | 11 | — | — | |
| GraphINVENTRep. Level=Atom (Graph), Generation approach=autoregressive2025.02 | 96.4 | — | — | — | 99.8 | — | 95 | 1.22 | 0.54 | — | 12.7 | — | |
| DeFoGCategory=2D Graph2026.02 | 92.8 | 88.5 | 0.26 | 0.031 | 99.9 | 92.1 | 98.9 | 1.95 | 0.55 | 14.4 | — | — | |
| DeFoGCategory=2D Graph2026.02 | 92.8 | 88.5 | 0.26 | 0.031 | 99.9 | 92.1 | 98.9 | 1.95 | 0.55 | 14.4 | — | — | |
| DeFoG2025.06 | 92.8 | — | — | 14.4 | 99.9 | 92.1 | 98.9 | 1.95 | 0.55 | — | — | — | |
| DeFoGRep. Level=Atom (Graph), Generation approach=one-shot2025.02 | 92.8 | — | — | — | 99.9 | 92.1 | 98.9 | 1.95 | 0.55 | — | 14.4 | — | |
| BWFlow2025.06 | 92 | — | — | 15.3 | 100 | 94.5 | 98.4 | 1.32 | 0.56 | — | — | — | |
| DeFoGBackbone=GenGNN2026.03 | 91.44 | — | — | — | 99.81 | 89.2 | — | — | — | — | — | — | |
| DeFoGBackbone=GT2026.03 | 91.02 | — | — | — | 98.77 | 95.86 | — | — | — | — | — | — | |
| Cometh2025.06 | 90.5 | — | — | 16 | 99.9 | 92.6 | 99.1 | 1.27 | 0.54 | — | — | — | |
| ComethRep. Level=Atom (Graph), Generation approach=one-shot2025.02 | 90.5 | — | — | — | 100 | 96.4 | 97.2 | 1.44 | 0.51 | — | 15.9 | — | |
| Cometh PCRep. Level=Atom (Graph), Generation approach=one-shot2025.02 | 90.5 | — | — | — | 99.9 | 92.6 | 99.1 | 1.27 | 0.54 | — | 16 | — | |
| DisCoCategory=2D Graph2026.02 | 88.3 | — | — | — | 100 | 97.7 | 95.6 | 1.44 | 0.5 | 15.1 | — | — | |
| DisCoCategory=2D Graph2026.02 | 88.3 | — | — | — | 100 | 97.7 | 95.6 | 1.44 | 0.5 | 15.1 | — | — | |
| DisCo2025.06 | 88.3 | — | — | 15.1 | 100 | 97.7 | 95.6 | 1.44 | 0.5 | — | — | — | |
| DisCoRep. Level=Atom (Graph), Generation approach=one-shot2025.02 | 88.3 | — | — | — | 100 | 97.7 | 95.6 | 1.44 | 0.5 | — | 15.1 | — | |
| ComethCategory=2D Graph2026.02 | 87.2 | 82.1 | 0.36 | 0.023 | 100 | 96.4 | 97.3 | 1.44 | 0.51 | 16.8 | — | — | |
| ComethCategory=2D Graph2026.02 | 87.2 | 82.1 | 0.36 | 0.023 | 100 | 96.4 | 97.3 | 1.44 | 0.51 | 16.8 | — | — | |
| DiGressCategory=2D Graph2026.02 | 87.1 | 82.5 | 0.26 | 0.031 | 100 | 94.2 | 97.5 | 1.25 | 0.53 | 12.8 | — | — | |
| DiGressCategory=2D Graph2026.02 | 87.1 | 82.5 | 0.26 | 0.031 | 100 | 94.2 | 97.5 | 1.25 | 0.53 | 12.8 | — | — | |
| DiGress2025.06 | 85.7 | — | — | 14.8 | 100 | 95 | 97.1 | 1.19 | 0.52 | — | — | — | |
| DiGressRep. Level=Atom (Graph), Generation approach=one-shot2025.02 | 85.7 | — | — | — | 100 | 95 | 97.1 | 1.19 | 0.52 | — | 14.8 | — | |
| MolHFRep. Level=Atom (Graph), Generation approach=one-shot2025.02 | 71 | — | — | — | 100 | 100 | 17.8 | 35.4 | 0.23 | — | 1.5 | — |