Fig. 6. The best scores for new molecules generated from the baseline model (blue) and the model with constrained Bayesian optimization (red). The vertical lines show the best scores averaged over 5 separate train/test splits of 90/10. For reference, the histograms are presented against the backdrop of the top 10% of the training data in the case of composite log P and QED, and the top 20% of the training data in the case of composite QED.
