From: Multi-objective de novo drug design with conditional graph generative model
Model | % valid | \(R_{\mathbf{c}}\) | \(EOR_{\mathbf{c}}\) | Diversity (\(I_{\mathbf{c}}\)) |
---|---|---|---|---|
REINVENT | 0.999 ± 0.001 | 0.986 ± 0.004 | 110 | 0.73 ± 0.07 |
Naive RL | 0.993 ± 0.006 | 0.948 ± 0.052 | 105 | 0.64 ± 0.05 |
RL + Prior | 1.000 ± 0.000 | 0.999 ± 0.000 | 111 | 0.44 ± 0.16 |
Graph | 0.929 ± 0.003 | 0.73 ± 0.01 | 91 | 0.863 ± 0.001 |
SMILES | 0.613 ± 0.015 | 0.66 ± 0.00 | 82 | 0.863 ± 0.000 |