Fig. 3

Score distribution of a logP (oil/water partition coefficient), b MW (molecular weight), c QED (0–1, larger, better), d SA (1–10, smaller, better), e BNN (AE + GCNN) (0–1, larger, better) and f logits of MolFilterGAN (0–1, larger, better) on benchmark sets. Molecules sampled from GA (graph-based genetic algorithm) [64], VAE-ZINC-S (GENTRL trained with filtered ZINC database [29]) and LSTM-ZINC (LSTM model trained with ZINC database [7]) are used to represent the generative chemical space. Molecules from ZINC [65] and REAL [66] are used to represent the accessible chemical space. Molecules from ChEMBL [67] and CNPD [68] are used to represent the bioactive chemical space. Molecules from Cortellis-Drugs are used to represent the drug chemical space