Citation: Liu Yidi, Yang Qi, Li Yao, Zhang Long, Luo Sanzhong. Application of Machine Learning in Organic Chemistry[J]. Chinese Journal of Organic Chemistry, ;2020, 40(11): 3812-3827. doi: 10.6023/cjoc202006051 shu

Application of Machine Learning in Organic Chemistry

Liu Yidi ^† ,
Yang Qi ^† ,
Li Yao ,
Zhang Long ^, ,
Luo Sanzhong ^,

Center for Basic Molecular Science, Department of Chemistry, Tsinghua University, Beijing 100084

Corresponding author: Zhang Long, zhanglong@tsinghua.edu.cn Luo Sanzhong, luosz@tsinghua.edu.cn
Received Date: 24 June 2020
Revised Date: 22 July 2020
Available Online: 5 August 2020
Fund Project: the Natural Science Foundation of China 21933008the National Science & Technology Fundamental Resource Investigation Program of China 2018FY201200the Natural Science Foundation of China 22031006Project supported by the National Science & Technology Fundamental Resource Investigation Program of China (No. 2018FY201200), the Tsinghua University Initiative Scientific Research Program (No. 2019Z07L01005) and the Natural Science Foundation of China (Nos. 22031006, 21672217, 21933008)the Natural Science Foundation of China 21672217the Tsinghua University Initiative Scientific Research Program 2019Z07L01005

Figures(14)

Driven by nowadays' computing power, big data technology as well as learning algorithm, artificial intelligence (AI) has gained trenmendous attentions and become a transformative approach in many research areas. One of the most extensively explored AI approaches in chemistry is (deep) machine learning, which provides new twists in the fields of organic chemistry. The workflow of machine learning (ML) study in organic chemistry is briefly introduced. Meanwhile, the application of ML in the accurate prediction of chemical properties, molecular de novo design, chemical reaction prediction, retrosynthetic analysis and artificial intelligence synthetic machine are also summarized. In the end, the current challenges in this field are analyzed and discussed.
- machine learning,
- molecular descriptor,
- algorithm,
- chemical property prediction,
- de novo design,
- chemical reaction prediction,
- retrosynthesis analysis
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