Fig. 7: Results on the case study of C–C cross-coupling reaction (CC).
From: Reaction-conditioned generative model for catalyst design and optimization with CatDRX
a General catalytic cycle for C–C cross-coupling reactions. For the Suzuki-Miyaura reaction, B is [B(OH)2(OtBu)]-59. 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 binding energies from the optimization of Pd-complexes, visualized using kernel density estimation (KDE). The target binding energy range for effective Suzuki-Miyaura cross-coupling catalysts (−32.1 to −23.0 kcal mol−1) is highlighted in gray. d Ligands and 3D structures of examples of novel generated Pd-complexes with predicted and validated binding energy (kcal mol−1) with DFT.
