From: GEN: highly efficient SMILES explorer using autodidactic generative examination networks
Architecture | Merge mode | # Layers | Layer sizes | Best model epoch# | Validity% | Uniqueness% | Training% | Length match%a | HAC Match%b |
---|---|---|---|---|---|---|---|---|---|
B: biLSTM–biLSTM | – | 1/1 | 64/64 | 20, 22, 28 | 97.1 ± 0.4 | 99.9 ± 0.1 | 13.1 ± 0.5 | 98.2 ± 0. 6 | 93.9 ± 0. 8 |
C: biLSTM–biLSTM | Concatenated | 1/2 | 64/64 | 19, 19, 19 | 97.8 ± 0.4 | 99.9 ± 0.1 | 12.5 ± 0.4 | 97.3 ± 0.4 | 96.1 ± 0.1 |
C: biLSTM–biLSTM | Concatenated | 1/3 | 64/64 | 12, 12, 12 | 97.2 ± 0.2 | 99.9 ± 0.0 | 12.2 ± 0.4 | 98.6 ± 0.3 | 96.9 ± 0.8 |
C: biLSTM–biLSTM | Concatenated | 1/4 | 64/64 | 10, 14, 16 | 97.0 ± 0.3 | 99.9 ± 0.0 | 11.9 ± 0.6 | 98.5 ± 0.3 | 97.4 ± 0.5 |
C: biLSTM–biLSTM | Concatenated | 1/5 | 64/64 | 8 | 95.9 ± 0.3 | 99.9 ± 0.0 | 13.5 ± 1.0 | 97.6 ± 0.2 | 97.2 ± 0.3 |
C: biLSTM–biLSTM | Concatenated | 1/6 | 64/64 | 8 | 95.9 ± 0.2 | 99.9 ± 0.1 | 10.1 ± 0.4 | 96.3 ± 0.3 | 93.9 ± 0.7 |
C: biLSTM–biLSTM | Concatenated | 1/7 | 64/64 | 7 | 96.8 ± 0.4 | 99.9 ± 0.0 | 14.0 ± 1.0 | 97.6 ± 0.6 | 95.9 ± 0.5 |
C: biLSTM–biLSTM | Concatenated | 1/8 | 64/64 | 6, 6, 6 | 96.2 ± 0.7 | 99.9 ± 0.0 | 13.6 ± 0.1 | 98.0 ± 0.7 | 94.8 ± 0.8 |
C: biLSTM–biLSTM | Concatenated | 1/16 | 64/64 | 5, 5, 5 | 95.9 ± 0.3 | 99.9 ± 0.0 | 13.5 ± 1.0 | 96.6 ± 0.7 | 93.1 ± 0.7 |