Conditional 2D Molecular Graph Generation on Synth. & BACE
89.3DiversityTreeDiff
Evaluation Results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| TreeDiffParadigm=Inference-Time2025.10 | 89.3 | 87.82 | 0.392 | 91.83 | 1.9 | |
| MOODParadigm=Diffusion2025.10 | 89.02 | 25.87 | 1.885 | 50.62 | 9.8 | |
| TAGMolParadigm=Inference-Time2025.10 | 88.64 | 87.45 | 0.43 | 91.6 | 4.5 | |
| DiGressParadigm=Diffusion2025.10 | 88.62 | 69.42 | 2.068 | 50.61 | 9.1 | |
| DiGress v2Paradigm=Diffusion2025.10 | 88.12 | 70.27 | 2.337 | 51.13 | 9.2 | |
| GDSSParadigm=Diffusion2025.10 | 87.56 | 27.08 | 1.642 | 50.36 | 11.9 | |
| Best-of-NParadigm=Inference-Time2025.10 | 87.29 | 88.5 | 0.48 | 91.01 | 5.8 | |
| SVDDParadigm=Inference-Time2025.10 | 86.51 | 89.03 | 0.51 | 90.56 | 6.3 | |
| Beam SearchParadigm=Inference-Time2025.10 | 86.03 | 89.21 | 0.455 | 91.4 | 5.3 | |
| Graph-GAParadigm=Tradition2025.10 | 85.85 | 98.05 | 0.963 | 46.9 | 7.3 | |
| MARSParadigm=Tradition2025.10 | 83.38 | 88.27 | 1.012 | 51.84 | 9.5 | |
| Graph DiTParadigm=Diffusion2025.10 | 82.38 | 87.52 | 0.4 | 91.35 | 4.8 | |
| LSTM-HCParadigm=Tradition2025.10 | 81.46 | 79.82 | 0.921 | 58.16 | 7.8 | |
| JTVAE-BOParadigm=Tradition2025.10 | 66.82 | 72.81 | 0.992 | 46.28 | 11.8 |