HTE- and AI-assisted development of DHP-catalyzed decarboxylative selenation

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 (R-2 = 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.

Automated summary

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. 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.