Application of Machine Learning in Organic Chemistry

  • Liu Yidi ,
  • Yang Qi ,
  • Li Yao ,
  • Zhang Long ,
  • Luo Sanzhong
Expand
  • Center for Basic Molecular Science, Department of Chemistry, Tsinghua University, Beijing 100084

Received date: 2020-06-24

  Revised date: 2020-07-22

  Online published: 2020-08-06

Supported by

Project 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).

Abstract

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.

Cite this article

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

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