Fig. 8: Results on the case study of Asymmetric Pictet-Spengler (PS).
From: Reaction-conditioned generative model for catalyst design and optimization with CatDRX
a Pictet-Spengler reaction of tryptamine derivatives and carbonyls46. PG is protecting group, H, or OH. b Predictive performance of the model on the entire dataset. The blue line represents the regression line, and the light blue area represents the 95% confidence interval for that regression. c Distribution of the dataset and predicted ΔΔG‡ values from catalyst generation under three randomly selected conditions, visualized using kernel density estimation (KDE). d Heatmap showing predicted ΔΔG‡ values for various generated novel catalyst-condition combinations. Generated catalyst structures are shown above the catalyst axis, while two substrates are only displayed along the condition axis to represent the reaction conditions.
