From: GEN: highly efficient SMILES explorer using autodidactic generative examination networks
Smiles | Augm. | Best model epoch# | Validity% | Uniqueness% | Training% | Length match%a | HAC match%b |
---|---|---|---|---|---|---|---|
Canonical | 1 | 9, 9, 7 | 96.6 ± 0.5 | 99.9 ± 0.1 | 16.2 ± 1.5 | 93.3 ± 0.3 | 92.0 ± 0.5 |
Random | 1 | 10, 14, 16 | 97.0 ± 0.3 | 99.9 ± 0.0 | 11.9 ± 0.6 | 98.5 ± 0.3 | 97.4 ± 0.5 |
Random | 2 | 5, 5, 5 | 97.3 ± 0.1 | 99.9 ± 0.0 | 13.9 ± 0.5 | 97.7 ± 0.4 | 94.5 ± 0.8 |
Random | 3 | 4, 6, 4 | 97.9 ± 0.3 | 99.9 ± 0.0 | 13.6 ± 0.5 | 98.8 ± 0.1 | 96.5 ± 0.2 |
Random | 4 | 4, 3, 4 | 98.2 ± 0.4 | 99.9 ± 0.0 | 11.6 ± 0.5 | 98.8 ± 0.3 | 97.1 ± 0.2 |
Random | 5 | 4, 4, 4 | 98.3 ± 0.3 | 99.9 ± 0.0 | 11.2 ± 0.5 | 97.3 ± 0.7 | 96.6 ± 0.3 |
Random | 10 | 4, 4, 4 | 98.3 ± 0.3 | 99.9 ± 0.0 | 14.2 ± 0.5 | 98.4 ± 0.4 | 98.2 ± 0.5 |