Molecule Generation on Moses
100ValidityTrain Set
Evaluation results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| Train Set2025.11 | 100 | 100 | 0 | 100 | 0.01 | 0.64 | 99.1 | |
| Training set2026.04 | 100 | 100 | 0 | 100 | 0.01 | 0.64 | 99.1 | |
| GraphBSISteps=500, Discretization=OU2025.11 | 99.9 | 100 | 90.7 | 99.2 | 0.9 | 0.55 | 12.7 | |
| GraphBSISteps=500, Discretization=EM2025.11 | 99.8 | 100 | 92.5 | 99.1 | 0.72 | 0.54 | 14.3 | |
| GraphBSISteps=50, Discretization=OU2025.11 | 99.7 | 100 | 94.6 | 98.2 | 1.19 | 0.52 | 15.1 | |
| GraphBSISteps=50, Discretization=EM2025.11 | 99.3 | 100 | 96.5 | 96.9 | 1.06 | 0.5 | 15.2 | |
| GraphBFNSteps=5002025.11 | 98.5 | 99.8 | 89 | 98.3 | 1.07 | 0.59 | 10 | |
| DeFoGSteps=5002025.11 | 92.8 | 99.9 | 92.1 | 98.9 | 1.95 | 0.55 | 14.4 | |
| DeFoGSampling Steps=Full2026.04 | 92.8 | 99.9 | 92.1 | 98.9 | 1.95 | 0.55 | 14.4 | |
| IDDMSampling Steps=Full2026.04 | 90.7 | 99.9 | 90.2 | 99.4 | 1.58 | 0.56 | 13.2 | |
| ComethSteps=5002025.11 | 90.5 | 99.9 | 92.6 | 99.1 | 1.27 | 0.54 | 16 | |
| ComethSampling Steps=Full2026.04 | 90.5 | 99.9 | 92.6 | 99.1 | 1.27 | 0.54 | 16 | |
| DisCoSteps=5002025.11 | 88.3 | 100 | 97.7 | 95.6 | 1.44 | 0.5 | 15.1 | |
| DisCoSampling Steps=Full2026.04 | 88.3 | 100 | 97.7 | 95.6 | 1.44 | 0.5 | 15.1 | |
| IDDMSampling Steps=10%2026.04 | 87.1 | 99.9 | 94.3 | 98.9 | 1.14 | 0.53 | 18.5 | |
| DiGressSteps=5002025.11 | 85.7 | 100 | 95 | 97.1 | 1.19 | 0.52 | 14.8 | |
| DiGressSampling Steps=Full2026.04 | 85.7 | 100 | 95 | 97.1 | 1.19 | 0.52 | 14.8 | |
| DeFoGSteps=502025.11 | 83.9 | 99.9 | 96.9 | 96.5 | 1.87 | 0.5 | 23.5 | |
| DeFoGSampling Steps=10%2026.04 | 83.9 | 99.9 | 96.9 | 96.5 | 1.87 | 0.5 | 23.5 |