From: Multi-objective de novo drug design with conditional graph generative model
Model | % valid | % novel | % valid and novel |
---|---|---|---|
SMILES VAE | 0.804 ± 0.016 | 0.986 ± 0.000 | 0.793 ± 0.016 |
SMILES GRU1 | 0.886 ± 0.002 | 0.984 ± 0.000 | 0.872 ± 0.002 |
SMILES GRU2 | 0.932 ± 0.002 | 0.965 ± 0.001 | 0.899 ± 0.002 |
SMILES LSTM | 0.935 ± 0.006 | 0.975 ± 0.001 | 0.912 ± 0.006 |
MolMP (\(\alpha =1.0\)) | 0.952 ± 0.002 | 0.98 ± 0.001 | 0.933 ± 0.001 |
MolMP (\(\alpha =0.8\)) | 0.962 ± 0.002 | 0.984 ± 0.001 | 0.946 ± 0.001 |
MolMP (\(\alpha =0.6\)) | 0.963 ± 0.001 | 0.988 ± 0.001** | 0.951 ± 0.001 |
MolRNN (\(\alpha =1.0\)) | 0.967 ± 0.001 | 0.959 ± 0.000 | 0.928 ± 0.001 |
MolRNN (\(\alpha =0.8\)) | 0.970 ± 0.001 | 0.976 ± 0.001 | 0.947 ± 0.001 |
MolRNN (\(\alpha =0.6\)) | 0.970 ± 0.001 | 0.985 ± 0.000 | 0.955 ± 0.001*** |