Extended Data Fig. 5: Model Scores by Rollout from Chemprop-RDKit and Random Forest.
From: Generative AI for designing and validating easily synthesizable and structurally novel antibiotics
(a, b) Violin plots of the distribution of antibacterial model scores for every 2,000 rollouts of the MCTS algorithm over 20,000 rollouts. SyntheMol uses the (a) Chemprop-RDKit or (b) random forest models for antibacterial prediction scores. The lines in each violin indicate the first quartile, the median, and the third quartile.
