Application of Machine Learning in Organic Chemistry

doi:10.6023/cjoc202006051

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.

Key words: machine learning, molecular descriptor, algorithm, chemical property prediction, de novo design, chemical reaction prediction, retrosynthesis analysis

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.

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