Table 1 Proportion of valid and unique molecules
| Â | % of valid SMILES | % of valid and unique SMILES | % of valid and unique SMILES not in training data |
|---|---|---|---|
Stack-CVAE (%) | 98.1 | 81.1 | 81.1 |
CVAE (%) | 98.1 | 39.9 | 39.9 |
SSVAE (%) | 98.8 | 16.6 | 16.6 |
Stack-RNN (%) | 100 | 1.5 | 1.2 |
cRNN (%) | 99.7 | 25.2 | 25.2 |