From: Randomized SMILES strings improve the quality of molecular generative models
Set | SMILES | Time | % GDB-13 | Valid | Unif | Comp | Closed | UCC |
---|---|---|---|---|---|---|---|---|
1M | Canonical | 4:08 | 72.8 | 0.994 | 0.879 | 0.836 | 0.861 | 0.633 |
Rand. unr. | 31:47 | 80.9 | 0.995 | 0.970 | 0.929 | 0.876 | 0.790 | |
Rand. unr. no DA | 1:37 | 77.0 | 0.987 | 0.957 | 0.795 | 0.883 | 0.672 | |
Rand. rest. | 7:19 | 83.0 | 0.999 | 0.977 | 0.953 | 0.925 | 0.860 | |
Rand. rest. no DA | 1:21 | 78.2 | 0.992 | 0.957 | 0.829 | 0.898 | 0.712 | |
DS branch | 1:33 | 72.1 | 0.987 | 0.881 | 0.828 | 0.834 | 0.608 | |
DS rings | 1:11 | 68.6 | 0.979 | 0.852 | 0.788 | 0.798 | 0.535 | |
DS both | 1:05 | 68.4 | 0.979 | 0.851 | 0.785 | 0.796 | 0.532 | |
10K | Canonical | 0:04 | 38.8 | 0.905 | 0.666 | 0.445 | 0.426 | 0.126 |
Rand. rest. | 0:36 | 62.3 | 0.974 | 0.882 | 0.715 | 0.598 | 0.377 | |
1K | Canonical | 0:01 | 14.5 | 0.504 | 0.611 | 0.167 | 0.133 | 0.014 |
Rand. rest. | 0:04 | 34.1 | 0.812 | 0.790 | 0.392 | 0.276 | 0.085 |