Fig. 2. Penalized LogP Task I.

a The plotted distribution of the penalized LogP scores of molecules from the training data (TRAIN) with the SM-RNN trained on SMILES, the SF-RNN trained on SELFIES and graph models: CGVAE and JTVAE. For the graph models we display molecules from the out of distribution mode at penalized LogP score $\in \left[1.75,2.25\right]$ as well as molecules with penalized LogP score in the the main mode [4.0,4.5] from all models. b–d Distribution plots for all models and training data of molecular properties QED, LogP, and SA score.