Molecule Generation on QM9 (Validity and Uniqueness)
96.02ValidityADiT-S QM9-only
Evaluation results
| Method | Links | ||
|---|---|---|---|
| ADiT-S QM9-onlyModel size=S, Training data=QM9-only2026.03 | 96.02 | 97.76 | |
| UNITE-SModel size=S2026.03 | 94.9 | 99.71 | |
| GeoLDM2026.03 | 93.8 | 92.9 | |
| EDM2026.03 | 91.9 | 90.7 | |
| PairFlow (+DCD)Method category=Flow distillation, Sampling steps=one-step, Batch samples (N)=1,0242026.05 | 44.3 | 44.1 | |
| Spherical Laplace GradientMethod category=Drifting, Sampling steps=one-step, Batch samples (N)=1,0242026.05 | 38.9 | 44.1 | |
| PairFlow (+ReDi)Method category=Flow distillation, Sampling steps=one-step, Batch samples (N)=1,0242026.05 | 35.3 | 35.1 | |
| UDLM (+DCD)Method category=Flow distillation, Sampling steps=one-step, Batch samples (N)=1,0242026.05 | 31.5 | 31.3 | |
| Euclidean LaplaceMethod category=Drifting, Sampling steps=one-step, Batch samples (N)=1,0242026.05 | 22 | 40 | |
| UDLM (+ReDi)Method category=Flow distillation, Sampling steps=one-step, Batch samples (N)=1,0242026.05 | 5.8 | 5.8 |