Column 1: the distribution plots of the evaluation function’s outputs for samples generated from the different model types used in the experiment. Column 2: the convergence plot of the RL and IRL-trained models during training; the y-axis represents the mean value of the experiment’s evaluation function output for samples generated at a point during training. The demo SMILES results correspond to the demonstration files of a given experiment. The unbiased SMILES results correspond to samples generated from the pretrained (unbiased or prior) model. Column 3: the convergence plot of the Stack-RNN-TL model during training. (A) The results of DRD2 experiment. (B) The results of LogP optimization experiment. (C) The results of JAK2 maximization. (D) The results of JAK2 minimization experiment.