化学
偶联反应
化学反应
反应条件
量子化学
联轴节(管道)
计算化学
生化工程
人工智能
计算机科学
有机化学
分子
催化作用
机械工程
工程类
作者
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
出处
期刊:Organic chemistry frontiers
[The Royal Society of Chemistry]
日期:2020-01-01
卷期号:7 (16): 2269-2277
被引量:28
摘要
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 in silico exploration of accessible reaction space.
科研通智能强力驱动
Strongly Powered by AbleSci AI