Multi-constraint Molecular Generation (MW >= 350, #(N+O) >= 8) on ZINC20
61Validity RateUnconstrained
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| UnconstrainedBackbone=21.9M SMILES, Sample size (N)=1,0002026.05 | 61 | 10.4 | 21.8 | 13 | 5.41 | 0.004 | |
| CDDtau=0.5, mode=MW only, Backbone=21.9M SMILES, Sample size (N)=1,0002026.05 | 56.7 | 16.8 | 35.7 | 18.8 | 6.44 | 0.03 | |
| Staticalpha=2, Backbone=21.9M SMILES, Sample size (N)=1,0002026.05 | 54.9 | 27 | 28.7 | 39.9 | 8.83 | 0.035 | |
| D-CBGgamma=5, mode=joint, Backbone=21.9M SMILES, Sample size (N)=1,0002026.05 | 53.7 | 25.1 | 34.3 | 27.9 | 7.12 | 0.029 | |
| D-CBGgamma=5, mode=MW only, Backbone=21.9M SMILES, Sample size (N)=1,0002026.05 | 52.8 | 17.1 | 40.3 | 17.2 | 6.16 | 0.044 | |
| SPDDeta=0.1, lambda0=0.05, bias=per-position, Backbone=21.9M SMILES, Sample size (N)=1,0002026.05 | 35.9 | 34.4 | 35.4 | 34.9 | 8.83 | 0.07 |