Fig. 11
From: Molecular optimization by capturing chemist’s intuition using deep neural networks
Pairwise comparison of HierG2G, Seq2Seq and Transformer on the number of molecules with desirable properties out of 10 generated molecules per molecule on Test-Original. The x axis and y axis represent the number of molecules with desirable properties out of 10 generated molecules. If two models always generate the same number of desirable molecules for each same starting molecule, all points will lie on the diagonal line