摘要
概述了人工智能算法的定义、发展历程及分类,并重点探讨了其在化工领域的应用现状。通过机器学习算法和深度学习算法,人工智能能够分析大量化学反应数据,预测反应产物和产率,优化反应条件,以及进行逆合成分析。在反应预测与优化方面,人工智能算法已实现了对化学反应产物和产率的高精度预测,并成功应用于多种化学反应的条件优化。在逆合成分析领域,人工智能算法能够自动学习化学知识,预测反应和逆合成路线,为化学家提供新的辅助工具。然而,人工智能在化学领域的应用仍面临数据获取稀缺性和分子表征方法不足等挑战。
The definition,development history and classification of artificial intelligence algorithms were summarized,and their current application status in chemical industry was emphatically discussed.Through machine learning algorithms and deep learning algorithms,artificial intelligence can analyze a large amount of chemical reaction data,predict reaction products and yields,optimize reaction conditions,and conduct retrosynthetic analysis.In the aspect of reaction prediction and optimization,artificial intelligence algorithms have achieved high-precision prediction of chemical reaction products and yields,and have been successfully applied to the condition optimization of various chemical reactions.In the field of retrosynthetic analysis,artificial intelligence algorithms can automatically learn chemical knowledge,predict reactions and retrosynthetic routes,providing new auxiliary tools for chemists.However,the application of artificial intelligence in the chemical field still faces challenges such as the scarcity of data acquisition and the insufficiency of molecular characterization methods.
作者
沙明瑞
SHA Mingrui(Sinopec(Dalian)Research Institute of Petroleum and Petrochemicals Co.,Ltd.,Dalian Liaoning 116045,China)
出处
《当代化工》
2025年第7期1710-1715,共6页
Contemporary Chemical Industry
基金
国家重点研发计划课题项目(项目编号:2022YFB3305905)
辽宁省重大专项项目(项目编号:2023JH26/10100003)。
关键词
人工智能算法
机器学习
化学反应预测
优化
Artificial intelligence algorithms
Machine learning
Chemical reaction prediction
Optimization
作者简介
沙明瑞(1997-),女,助理工程师,硕士。E-mail:shamingrui.fshy@sinopec.com。
