Molecule Generation on ZINC 250k (Valid, NSPDK, FCD, Unique, Novel)
98.56Validity (%)IFH
Evaluation Results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| IFHGeneration Paradigm=IFH, Method Variant=seq-12026.06 | 98.56 | 0.002 | 2.387 | 99.87 | 99.89 | |
| CDGSGeneration Paradigm=One-shot2026.06 | 98.13 | 0.0007 | 2.069 | 99.99 | 99.99 | |
| FLAGGGeneration Paradigm=FLAGG, Method Variant={1, 4, 8}2026.06 | 97.81 | 0.0015 | 1.81 | 100 | 99.98 | |
| FLAGGGeneration Paradigm=FLAGG, Method Variant={1, 3}2026.06 | 97.51 | 0.002 | 2.096 | 99.97 | 99.98 | |
| DiGressGeneration Paradigm=One-shot2026.06 | 91.02 | 0.082 | 23.06 | 81.23 | 100 | |
| GraphDFGeneration Paradigm=Autoreg.2026.06 | 90.61 | 0.177 | 33.546 | 99.63 | 100 | |
| GraphARMGeneration Paradigm=Autoreg.2026.06 | 88.23 | 0.055 | 16.26 | 99.46 | 100 | |
| IFHGeneration Paradigm=IFH, Method Variant={1, 3}2026.06 | 80.59 | 0.004 | 3.312 | 99.98 | 99.95 | |
| GraphAFGeneration Paradigm=Autoreg.2026.06 | 68.47 | 0.044 | 16.023 | 98.64 | 99.99 | |
| IFHGeneration Paradigm=IFH, Method Variant={1, 4, 8}2026.06 | 65.68 | 0.015 | 9.229 | 99.94 | 100 | |
| MoFlowGeneration Paradigm=One-shot2026.06 | 63.11 | 0.046 | 20.931 | 99.99 | 100 | |
| IFHGeneration Paradigm=IFH, Method Variant=one-shot2026.06 | 60.48 | 0.033 | 15.174 | 100 | 100 |