Multi-constraint Molecular Generation on ZINC (MW>=350, #(N+O)>=5) (test)
61.3Validity RateUnconstrained
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| UnconstrainedBackbone=21.9M SMILES, Number of samples (N)=1,0002026.05 | 61.3 | 20.2 | 21.4 | 40.3 | 5.42 | 0.005 | |
| CDDtau=0.5, Constraint configuration=MW only, Backbone=21.9M SMILES, Number of samples (N)=1,0002026.05 | 56.1 | 34.2 | 36.4 | 46.7 | 6.49 | 0.033 | |
| D-CBGgamma=5, Constraint configuration=MW only, Backbone=21.9M SMILES, Number of samples (N)=1,0002026.05 | 55.2 | 36 | 38.3 | 40.9 | 5.91 | 0.038 | |
| Staticalpha=2, Backbone=21.9M SMILES, Number of samples (N)=1,0002026.05 | 54 | 27.8 | 27.8 | 48.7 | 8.98 | 0.038 | |
| D-CBGgamma=5, Constraint configuration=joint, Backbone=21.9M SMILES, Number of samples (N)=1,0002026.05 | 53.4 | 36.5 | 39 | 39.2 | 5.96 | 0.041 | |
| SPDDStep size (eta)=0.2, Initial Lagrange multiplier (lambda0)=0.05, Optimization mode=accumulated slack, per-position bias, Backbone=21.9M SMILES, Number of samples (N)=1,0002026.05 | 38.7 | 38.1 | 38.1 | 38.7 | 7.32 | 0.073 |