Molecule Generation on GuacaMol
100ValidityMCTS
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| MCTSRep. Level=Atom, Generation Protocol=MCTS (not one-shot)2025.02 | 100 | 100 | 95.4 | 82.2 | 1.5 | |
| Train Set2025.11 | 100 | 100 | 0 | 99.9 | 92.8 | |
| Training set2026.04 | 100 | 100 | 0 | — | 92.8 | |
| FragFMRep. Level=Fragment, Generation Protocol=one-shot2025.02 | 99.7 | 99.3 | 95 | 97.4 | 85.8 | |
| GraphBSISteps=500, Discretization=OU2025.11 | 99.6 | 99.6 | 98.2 | 98.4 | 80.3 | |
| IDDMSampling Steps=Full2026.04 | 99.6 | 99.5 | 97.8 | — | 78.3 | |
| GraphBSISteps=50, Discretization=OU2025.11 | 99.2 | 99.2 | 98.7 | 93.7 | 71.3 | |
| DeFoGRep. Level=Atom, Generation Protocol=one-shot2025.02 | 99 | 99 | 97.9 | 97.7 | 73.8 | |
| DeFoGSteps=5002025.11 | 99 | 99 | 97.9 | 97.7 | 73.8 | |
| DeFoGSampling Steps=Full2026.04 | 99 | 99 | 97.9 | — | 73.8 | |
| Cometh-PCRep. Level=Atom, Generation Protocol=one-shot2025.02 | 98.9 | 98.9 | 97.6 | 96.7 | 72.7 | |
| ComethSteps=5002025.11 | 98.9 | 98.9 | 97.6 | 96.7 | 72.7 | |
| ComethSampling Steps=Full2026.04 | 98.9 | 98.9 | 97.6 | — | 72.7 | |
| GraphBSISteps=500, Discretization=EM2025.11 | 98.8 | 98.8 | 98.3 | 94.6 | 82.6 | |
| IDDMSampling Steps=10%2026.04 | 98.1 | 98 | 97.5 | — | 77.6 | |
| GraphBSISteps=50, Discretization=EM2025.11 | 97.5 | 97.5 | 97.2 | 90.7 | 65.6 | |
| ComethRep. Level=Atom, Generation Protocol=one-shot2025.02 | 94.4 | 94.4 | 93.5 | 94.1 | 67.4 | |
| DeFoGBackbone=GenGNN2026.03 | 93.09 | 99.94 | 99.02 | — | — | |
| NAGVAERep. Level=Atom, Generation Protocol=one-shot2025.02 | 92.9 | 88.7 | 88.7 | 38.4 | 0.9 | |
| DeFoGBackbone=GT2026.03 | 91.89 | 99.93 | 98.89 | — | — | |
| DeFoGSteps=502025.11 | 91.7 | 91.7 | 91.2 | 92.3 | 57.9 | |
| DeFoGSampling Steps=10%2026.04 | 91.7 | 91.7 | 91.2 | — | 57.9 | |
| DisCoRep. Level=Atom, Generation Protocol=one-shot2025.02 | 86.6 | 86.6 | 86.5 | 92.6 | 59.7 | |
| DisCoSteps=5002025.11 | 86.6 | 86.6 | 86.5 | 92.6 | 59.7 | |
| DisCoSampling Steps=Full2026.04 | 86.6 | 86.6 | 86.5 | — | 59.7 | |
| DiGressRep. Level=Atom, Generation Protocol=one-shot2025.02 | 85.2 | 85.2 | 85.1 | 92.9 | 68 | |
| DiGressSteps=5002025.11 | 85.2 | 85.2 | 85.1 | 92.9 | 68 | |
| DiGressSampling Steps=Full2026.04 | 85.2 | 85.2 | 85.1 | — | 68 |