Structure-based molecule optimization on CrossDocked 2020 (test)
-8.5Average Vina ScoreDePPA
Evaluation results
| Method | Links | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DePPAMethod Category=Optimization2026.05 | -8.5 | -8.63 | -8.91 | -8.9 | -9.38 | -9.33 | 79.8 | 88 | 0.57 | 0.69 | 0.78 | 21.2 | 95.3 | |
| MolJOMethod Category=Optimization2026.05 | -7.52 | -8.02 | -8.33 | -8.34 | -9.05 | -9.13 | — | — | 0.56 | 0.78 | 0.66 | 22.8 | 97.3 | |
| AliDiffMethod Category=Optimization2026.05 | -7.07 | -7.95 | -8.09 | -8.17 | -8.9 | -8.81 | 73.4 | 81.4 | 0.5 | 0.57 | 0.73 | 24.4 | 92.6 | |
| TAGMolMethod Category=Optimization2026.05 | -7.02 | -7.77 | -7.95 | -8.07 | -8.59 | -8.69 | 69.8 | 76.4 | 0.55 | 0.56 | 0.69 | 24.7 | 92 | |
| MolCRAFTMethod Category=Generative2026.05 | -6.59 | -7.04 | -7.27 | -7.26 | -7.92 | -8.01 | — | — | 0.5 | 0.69 | 0.72 | 26.8 | 96.7 | |
| IPDIFFMethod Category=Generative2026.05 | -6.41 | -7.01 | -7.45 | -7.48 | -8.57 | -8.51 | 69.5 | 75.5 | 0.52 | 0.59 | 0.74 | 24.1 | 90.1 | |
| ReferenceMethod Category=Reference2026.05 | -6.36 | -6.46 | -6.71 | -6.49 | -7.45 | -7.26 | — | — | 0.48 | 0.73 | — | 22.8 | 100 | |
| DecompDPOMethod Category=Optimization2026.05 | -6.13 | -7.54 | -8.3 | -8.57 | -9.6 | -9.68 | 85.8 | 98.5 | 0.48 | 0.67 | 0.63 | 31.6 | 65.1 | |
| DecompOptMethod Category=Optimization2026.05 | -5.87 | -6.81 | -7.35 | -7.72 | -8.98 | -9.01 | 73.5 | 93.3 | 0.48 | 0.65 | 0.6 | 32.9 | 71.6 | |
| ARMethod Category=Generative2026.05 | -5.75 | -5.64 | -6.18 | -5.88 | -6.75 | -6.62 | 37.9 | 31 | 0.51 | 0.63 | 0.7 | 17.7 | 93.5 | |
| DecompDiffMethod Category=Generative2026.05 | -5.67 | -6.04 | -7.04 | -7.09 | -8.39 | -8.43 | 64.4 | 71 | 0.45 | 0.61 | 0.68 | 29.4 | 72 | |
| TargetDiffMethod Category=Generative2026.05 | -5.47 | -6.3 | -6.64 | -6.83 | -7.8 | -7.91 | 58.1 | 59.1 | 0.48 | 0.58 | 0.72 | 24.2 | 90.4 | |
| Pocket2MolMethod Category=Generative2026.05 | -5.14 | -4.7 | -6.42 | -5.82 | -7.15 | -6.79 | 48.4 | 51 | 0.56 | 0.74 | 0.69 | 17.7 | 96.3 | |
| DiffSBDDMethod Category=Generative2026.05 | -1.44 | -4.91 | -4.52 | -5.84 | -7.14 | -7.3 | 35.9 | 30 | 0.47 | 0.58 | 0.73 | 24.9 | 84.9 |