Nature computational science
Chemistry-informed deep learning model for predicting stereoselectivity and absolute configuration in asymmetric hydrogenation.
Li Cheng, Pan-Lin Shao, Jiahui Lv, Hongjun Xiao, Yanping Sun, Jingkai Yang, Ziyi Xu, Mingkun Lv, Guanghui Wang, Shaokang Zhao, Jiaxin Li, Ziqi Jin, Xuan Tan, Guichuan Xing, Bo Zhang
Published: 202510.1038/s43588-025-00920-8
Abstract
The asymmetric hydrogenation of olefins is one of the most important asymmetric transformations in molecular synthesis. While other machine learning models have successfully predicted stereoselectivity for reactions with a single prochiral site, exis…
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