Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki–Miyaura cross-coupling reaction
Zunyun Fu, Xutong Li, Zhaohui Wang, Zhaojun Li, Xiaohong Liu, Xiaolong Wu, Jihui Zhao, Xiaoyu Ding, Xiaozhe Wan, Feisheng Zhong, Dingyan Wang, Xiaomin Luo, Kaixian Chen, Hong Liu, Jiang Wang, Hualiang Jiang, Mingyue Zheng
Abstract
Deep learning was used to optimize chemical reactions with the quantum mechanical properties of chemical contexts and reaction conditions as inputs. The trained deep learning model determines optimal reaction conditions by <italic>in silico</italic> exploration of accessible reaction space.
Topics & Concepts
ChemistryCoupling reactionReaction conditionsChemical reactionQuantum chemicalCoupling (piping)Artificial intelligenceBiochemical engineeringOrganic chemistryComputer scienceCatalysisMoleculeMechanical engineeringEngineeringMachine Learning in Materials ScienceInnovative Microfluidic and Catalytic Techniques InnovationCatalytic Cross-Coupling Reactions