| 引用本文: | 孔祥泰,张润泽,张玮,李叙潼,郑明月.人工智能技术在化学反应预测中的应用[J].中国现代应用药学,2022,39(21):2856-2864. |
| KONG Xiangtai,ZHANG Runze,ZHANG Wei,LI Xutong,ZHENG Mingyue.Application of Artificial Intelligence in Chemical Reaction Prediction[J].Chin J Mod Appl Pharm(中国现代应用药学),2022,39(21):2856-2864. |
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| 人工智能技术在化学反应预测中的应用 |
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孔祥泰1,2, 张润泽1,2, 张玮1,2, 李叙潼1,2, 郑明月1,2
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1.中国科学院上海药物研究所, 上海 201203;2.中国科学院大学, 北京 100049
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| 摘要: |
| 人工智能在各个领域的快速发展，为许多传统领域带来了新的活力和机遇。人工智能与大数据的组合为化学领域的发展开启新的视角，对大量共享的数据进行分析，有助于发现化学反应的新方法和新途径。目前，人工智能技术已在一些关键的化学任务上取得了重大突破，如正向反应预测、反应表现预测和反应条件优化等。本文整理回顾了人工智能在化学反应领域的研究历程，并分析讨论目前仍面临的困难与挑战。 |
| 关键词: 人工智能 正向反应预测 反应表现预测 反应条件优化 |
| DOI：10.13748/j.cnki.issn1007-7693.2022.21.023 |
| 分类号:R914 |
| 基金项目:临港实验室(LG202102-01)；上海市科技重大专项 |
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| Application of Artificial Intelligence in Chemical Reaction Prediction |
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KONG Xiangtai1,2, ZHANG Runze1,2, ZHANG Wei1,2, LI Xutong1,2, ZHENG Mingyue1,2
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1.Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China;2.University of Chinese Academy of Sciences, Beijing 100049, China
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| Abstract: |
| The rapid development of artificial intelligence has brought great vitality and opportunities to many traditional fields. The combination of artificial intelligence and big data has created a novel perspective for the progress of chemistry. The analysis of a large amount of open-source data helps to discover original methods and ways of chemical reactions. At present, artificial intelligence has made significant breakthroughs in some key chemical tasks, such as forward reaction prediction, reaction performance prediction and reaction condition optimization. This paper reviews the process of artificial intelligence in chemical reactions, and then analyzes and discusses the current challenges in this field. |
| Key words: artificial intelligence forward reaction prediction reaction performance prediction reaction condition optimization |
