From: Molecular optimization by capturing chemist’s intuition using deep neural networks
HierG2G | Seq2Seq | Transformer | |||||||
---|---|---|---|---|---|---|---|---|---|
Desirable (%) | MMP_ 0.33_D (%) (%) | MMP_ 0.50_D (%) | Desirable (%) | MMP_ 0.33_D (%) | MMP_ 0.50_D (%) | Desirable (%) | MMP_ 0.33_D (%) | MMP_ 0.50_D (%) | |
Test-Original | 38.66 | 62.94 | 70.77 | 46.94 | 79.66 | 88.11 | 56.14 | 92.67 | 97.64 |
Test-Molecule | 37.62 | 56.81 | 65.44 | 45.22 | 74.81 | 84.26 | 56.74 | 91.41 | 96.98 |
Test-Property | 33.58 | 55.70 | 63.28 | 37.67 | 74.32 | 83.43 | 41.75 | 91.06 | 96.83 |