From: GEN: highly efficient SMILES explorer using autodidactic generative examination networks
Architecture | Merge mode | Layer count | Layer size | Best model epoch# | Validity% | Uniqueness% | Training% | Length match%a | HAC match%b |
---|---|---|---|---|---|---|---|---|---|
A: LSTM–LSTM | – | 1/1 | 64/64 | 54, 72, 63 | 95.4 ± 0.4 | 99.9 ± 0.1 | 12.0 ± 0.9 | 98.2 ± 0.3 | 94.0 ± 0.9 |
B: biLSTM–biLSTM | – | 1/1 | 64/64 | 20, 22, 28 | 96.5 ± 0.5 | 99.9 ± 0.1 | 12.5 ± 0.9 | 97.9 ± 0.5 | 94.9 ± 0.8 |
A: LSTM–LSTM | – | 1/1 | 256/256 | 17, 17, 20 | 96.7 ± 0.4 | 99.9 ± 0.1 | 15.0 ± 0.7 | 98.2 ± 0.9 | 94.0 ± 1.8 |
B: biLSTM–biLSTM | – | 1/1 | 256/256 | 6, 7, 10 | 97.1 ± 0.4 | 99.9 ± 0.1 | 13.1 ± 0.5 | 98.2 +/0.6 | 93.9 ± 0. 8 |
C: biLSTM–biLSTM | Concatenated | 1/4 | 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 | Average | 1/4 | 64/64 | 11, 15, 15 | 97.2 ± 0.3 | 99.9 ± 0.1 | 12.5 ± 0.3 | 98.6 ± 0.2 | 96.1 ± 0.7 |
C: biLSTM–biLSTM | Learnable average | 1/4 | 64/64 | 15, 17, 23 | 97.6 ± 0.2 | 99.9 ± 0.0 | 14.6 ± 0.2 | 97.4 ± 0.4 | 94.8 ± 1.2 |
D: biLSTM–biLSTM | Concatenated | 4/4 | 64/64 | 11, 11, 9 | 96.9 ± 0.3 | 99.9 ± 0.0 | 14.4 ± 0.5 | 97.4 ± 0.2 | 95.6 ± 1.2 |
D: biLSTM–biLSTM | Average | 4/4 | 64/64 | 15, 17, 14 | 96.7 ± 0.1 | 99.9 ± 0.0 | 11.9 ± 0.2 | 98.1 ± 0.5 | 95.3 ± 1.1 |
D: biLSTM–biLSTM | Learnable average | 4/4 | 64/64 | 12, 25, 18 | 95.6 ± 0.1 | 99.9 ± 0.0 | 10.4 ± 0.5 | 98.0 ± 0.2 | 96.2 ± 0.6 |
Influence of bidirectionality | |||||||||
LSTM–LSTM | Concatenated | 1/4 | 64/64 | 20,17,31 | 96.8 ± 0.4 | 99.9 ± 0.1 | 13.4 ± 0.5 | 97.6 ± 0.8 | 94.8 ± 1.3 |
biLSTM-LSTM | Concatenated | 1/4 | 64/64 | 9, 14, 9 | 97.1 ± 0.3 | 99.9 ± 0.1 | 13.2 ± 0.5 | 97.7 ± 0.9 | 95.5 ± 1.4 |