September 4, 2024 In Unkategorisiert
Regio-MPNN: predicting regioselectivity for general metal-catalyzed cross-coupling reactions using a chemical knowledge informed message passing neural network
Digital Discovery, 2024, Advance ArticleDOI: 10.1039/D4DD00244J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Baochen Li, Yuru Liu, Haibin Sun, Rentao Zhang, Yongli Xie, Klement Foo, Frankie S. Mak, Ruimao Zhang, Tianshu Yu, Sen Lin, Peng Wang, Xiaoxue