Unconditional Macrocycle Generation on GEOM-Drug 1000 molecules 30 heavy atoms
99.4ValidityMolDiff
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| MolDiffFine-tuning=true2026.02 | 99.4 | 99.3 | 98.7 | 85.1 | |
| Torus noise initialization2026.02 | 99.3 | 96 | 95.3 | 5.4 | |
| MolDiffGuidance=None2026.02 | 99.1 | 95.8 | 94.9 | 5.3 | |
| MACROGUIDEBase model=MolDiff2026.02 | 98.9 | 99.9 | 98.8 | 99.7 | |
| Naive GuidanceSubset size=12 atoms2026.02 | 93.7 | 98.5 | 92.3 | 37 | |
| Naive GuidanceSubset size=14 atoms2026.02 | 93 | 99 | 92.1 | 36.4 | |
| Naive GuidanceSubset size=16 atoms2026.02 | 91.8 | 98.7 | 90.6 | 36.9 |