Table 3 Results of GuacaMol distribution-learning benchmarks
Metric | SMILES-based | Graph-based | ||||
|---|---|---|---|---|---|---|
LSTM | VAE | AAE | ORGAN | GraphMCTS | Proposed | |
Validity | 0.959 | 0.870 | 0.822 | 0.379 | 1.000 | 0.830 |
Uniqueness | 1.000 | 0.999 | 1.000 | 0.841 | 1.000 | 0.944 |
Novelty | 0.912 | 0.974 | 0.998 | 0.687 | 0.994 | 1.000 |
KLD | 0.991 | 0.982 | 0.886 | 0.267 | 0.522 | 0.554 |
FCD | 0.913 | 0.863 | 0.529 | 0.000 | 0.015 | 0.016 |