催化作用
组合化学
范围(计算机科学)
化学
计算机科学
纳米技术
有机化学
材料科学
程序设计语言
作者
Zhunzhun Yu,Yaxian Kong,Baiqing Li,Shimin Su,Jianhang Rao,Yadong Gao,tianyong Tu,Hongming Chen,Kuangbiao Liao
摘要
1,4-Dihydropyridine (DHP) derivatives play key roles in biology, but are rarely used as catalysts in synthesis. Here, we developed a DHP derivative-catalyzed decarboxylative selenation reaction that showed a broad substrate scope, with the assistance of high-throughput experimentation (HTE) and artificial intelligence (AI). The AI-based model could identify the key structural features and give accurate prediction of unseen reactions (R2 = 0.89, RMSE = 9.0%, and MAE = 6.3%). Our work not only developed the catalytic applications of DHP derivatives, but also demonstrated the power of the combination of HTE and AI to advance chemical synthesis.
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