Category:
Theoretical and Computational Chemistry
,
Working Paper
, Title:
Regio-MPNN: Predicting Regioselectivity for General Metal-Catalyzed Cross-Coupling Reactions using Chemical Knowledge Informed Message Passing Neural Network
, Authors:
Baochen Li, Yuru Liu, Haibin Sun, Rentao Zhang, Yongli Xie, Klement Foo, Frankie Mak, Ruimao Zhang, Tianshu Yu, Sen Lin, Peng Wang, Xiaoxue Wang
Version 3 posted 01 August 2024
1,182
Downloads