Science Advances

Supplementary Materials

This PDF file includes:

  • Fig. S1. Distribution of SAS for the full ChEMBL21 database (~1.5 million molecules), random subsample of 1M molecules from ZINC15, and generated data set of 1M molecules with baseline generator model G.
  • Fig. S2. Reward functions.
  • Fig. S3. Distributions of SAS for all RL experiments.
  • Fig. S4. Distribution of residuals and predicted versus observed plots for predictive models.
  • Fig. S5. Learning curve for generative model.
  • Fig. S6. Distributions of SMILES’s string lengths.

Download PDF

Files in this Data Supplement: