Table 5 The percentage of valid molecules among all the generated molecules on the test set
From: Molecular optimization by capturing chemist’s intuition using deep neural networks
HierG2G (%) | Seq2Seq (%) | Transformer (%) | |
|---|---|---|---|
Test-Original | 99.98 | 95.00 | 98.50 |
Test-Molecule | 99.98 | 94.60 | 98.25 |
Test-Property | 99.99 | 95.54 | 98.55 |