From: Multi-objective de novo drug design with conditional graph generative model
Model | MW | LogP | QED | |||
---|---|---|---|---|---|---|
\(D_{KL}\) | \(D_{JS}\) | \(D_{KL}\) | \(D_{JS}\) | \(D_{KL}\) | \(D_{JS}\) | |
SMILES VAE | 13.5 ± 0.6 | 3.6 ± 0.2 | 3.9 ± 0.4 | 0.9 ± 0.1 | 2.6 ± 0.4 | 0.6 ± 0.1 |
SMILES GRU1 | 8.6 ± 0.4 | 2.3 ± 0.1 | 3.1 ± 0.3 | 0.7 ± 0.0 | 1.5 ± 0.3 | 0.3 ± 0.1 |
SMILES GRU2 | 7.8 ± 0:3 | 2:0 ± 0.1 | 1.4 ± 0.2 | 0.3 ± 0.0 | 2.2 ± 0.3 | 0.5 ± 0.1 |
SMILES LSTM | 6.5 ± 0.7 | 1.8 ± 0.2 | 3.4 ± 1.2 | 0.8 ± 0.3 | 1.9 ± 1.3 | 0.4 ± 0.3 |
MolMP (\(\alpha =1.0\)) | 11.5 ± 1.3 | 3.4 ± 0.4 | 7.0 ± 1.8 | 1.7 ± 0.4 | 5.3 ± 1.2 | 1.3 ± 0.3 |
MolMP (\(\alpha =0.8\)) | 8.3 ± 1.6 | 2.4 ± 0.5 | 4.3 ± 1.2 | 0.9 ± 0.2 | 2.7 ± 0.8 | 0.6 ± 0.2 |
MolMP (\(\alpha =0.6\)) | 8.4 ± 1.0 | 2.4 ± 0.3 | 5.0 ± 1.3 | 1.1 ± 0.4 | 3.0 ± 0.9 | 0.7 ± 0.2 |
MolRNN (\(\alpha =1.0\)) | 5.0 ± 0.6 | 1.4 ± 0.2 | 2.8 ± 0.5 | 0.7 ± 0.1 | 2.0 ± 0.6 | 0.5 ± 0.1 |
MolRNN (\(\alpha =0.8\)) | 4.1 ± 0.7 | 1.1 ± 0.2 | 1.6 ± 0.3 | 0.3 ± 0.1 | 1.0 ± 0.2 | 0.2 ± 0.0 |
MolRNN (\(\alpha =0.6\)) | 3.3 ± 0.2* | 0.9 ± 0.1** | 3.0 ± 0.4 | 0.5 ± 0.1 | 1.1 ± 0.4 | 0.2 ± 0.1 |