Artificial Intelligence for Contemporary Chemistry Research

doi:10.6023/A20070306

Acta Chimica Sinica ›› 2020, Vol. 78 ›› Issue (12): 1366-1382.DOI: 10.6023/A20070306 Previous Articles Next Articles

Review

人工智能助力当代化学研究

朱博阳^a, 吴睿龙^a, 于曦^a,b

a 天津大学化学系天津 300072;
b 天津市分子光电科学重点实验室天津 300072

投稿日期:2020-07-12 发布日期:2020-08-21
通讯作者: 朱博阳, 于曦 E-mail:luciszhu@outlook.com;xi.yu@tju.edu.cn
作者简介:朱博阳.主要研究方向:人工智能.程序后端开发.
吴睿龙.2017年考入天津大学,现为理学院化学系大三学生.目前在于曦老师指导下从事机器学习用于化学体系的大学生创新项目.
于曦.天津大学理学院化学系、物理系研究员、教授.主要研究方向为微观体系电荷的量子输运、分子电子学和微纳光电器件,以及人工智能辅助的有机光电材料开发.
基金资助:
项目受国家自然科学基金（Nos.21973069，21773169，21872103）、国家重点研究开发计划（Nos.2017YFA0204503，2016YFB0401100）、天津大学北洋青年学者计划（No.2018XRX-0007）和天津大学大学生创新创业训练计划（No.201910056451）资助.

Artificial Intelligence for Contemporary Chemistry Research

Zhu Boyang^a, Wu Ruilong^a, Yu Xi^a,b

a Department of Chemistry, Tianjin University, Tianjin 300072, China;
b Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Tianjin 300072, China

Received:2020-07-12 Published:2020-08-21
Supported by:
Project supported by the National Natural Science Foundation of China (Nos. 21973069, 21773169, 21872103), National Key R&D Program (Nos. 2017YFA0204503, 2016YFB0401100), the PEIYANG Young Scholars Program of Tianjin University (No. 2018XRX-0007) and the College Student Innovation and Entrepreneurship Training Program of Tianjin University (No. 201910056451).

Artificial intelligence (AI), especially the machine learning, is playing an increasingly important role in contemporary scientific research. Unlike the traditional computer program, machine learning can analyze a large number of data repeatedly and optimize its own model, a process which is called a "learning process". So that the AI can find the relationship underling the experiments from a large number of data, form a new model with better prediction and decisionmaking ability, and make an optimized strategy. The characteristics of chemical research just hit the strengths of machine learning. Chemical research often faces very complex material system and experimental process, so it is difficult to accurately analyze and making judgment through physical chemistry principles. Artificial intelligence can mine the correlation of massive experimental data generated in chemical experiments, help chemists make reasonable analysis and prediction, and therefore greatly accelerate the process of chemical research. This review presents the modern artificial intelligence method and its basic principles on solving chemical problems, by representative examples with specific machine learning algorithm. The application of artificial intelligence in chemical science is in a period of vigorous rise. Artificial intelligence has initially shown a powerful assist to chemical research. We hope this review can help more domestic chemical workers understand and use this powerful tool.

Key words: artificial intelligence, machine learning, molecular descriptor, deep learning

Cite this article

Zhu Boyang, Wu Ruilong, Yu Xi. Artificial Intelligence for Contemporary Chemistry Research[J]. Acta Chimica Sinica, 2020, 78(12): 1366-1382.

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人工智能助力当代化学研究

Artificial Intelligence for Contemporary Chemistry Research

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