Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge

Results of this paper based on dataset of Pd-catalyzed C–N cross coupling reactions between 4-methylaniline and aryl halides published by Doyle and co-workers and the chiral phosphoric acid-catalyzed thiol addition to N-acylimines published by Denmark and co-workers.本论文的研究结果基于两类公开数据集：其一为Doyle及其团队发表的钯催化4-甲基苯胺与芳基卤化物之间的C-N交叉偶联反应数据集；其二为Denmark及其团队发表的手性磷酸催化的硫醇对N-酰基亚胺的加成反应数据集。