AI+化学:从自动化迈向智能化探索  

AI & Chem: From automation to intelligence

作　　者：韩英锋 鲁欣月 张乐 HAN Yingfeng;LU Xinyue;ZHANG Le(College of Chemistry and Materials Science,Northwest University,Xi’an 710127,China)

机构地区：[1]西北大学化学与材料科学学院,陕西西安710127

出　　处：《西北大学学报（自然科学版）》2023年第1期1-16,共16页Journal of Northwest University（Natural Science Edition）

基　　金：国家杰出青年基金(22025107);西安市功能超分子结构与材料重点实验室重点项目。

摘　　要：当前,多学科交叉范式的逐渐深入发展对传统化学合成提出了更精确、更高效的新要求。近年来,随着以机器学习为代表的人工智能技术快速发展,“AI+化学”模式使自动化合成逐渐迈向智能化。人工智能通过挖掘海量化学实验数据,不但可以帮助研究者做出合理分析预测,而且可以将研究者从繁琐复杂的日常实验中解放出来,大大加速相关研发过程。梳理了化学研究领域由自动化合成迈向智能化的发展历程,介绍了实验室自动化平台的发展历程,随后系统讨论了实验室自动化平台构建范式,强调自动化合成技术与人工智能结合以期实现化学合成的智能化闭环策略,最后展望了该领域的未来发展前景。At present, the gradual and in-depth development of multidisciplinary paradigm has put forward new requirements to traditional chemical synthesis. Recently, with the rapid development of artificial intelligence technology represented by machine learning, the "AI+Chem" model has gradually made automatic synthesis intelligent. By mining massive chemical experiment data, AI can not only help researchers make reasonable analysis and prediction, but also liberate researchers from tedious and complex daily experiments, which can greatly accelerate the related research and development process. This review combs the recent development of chemical research field from automatic synthesis to intelligence. We started with the description of the development of laboratory automation platform. Then, we systematically summarized recent progress on the construction paradigm of laboratory automation platform, emphasized the combination of automatic synthesis technology and artificial intelligence to achieve intelligent closed-loop strategy of chemical synthesis. Finally, we discussed the future development prospects of this field.

关 键 词：实验室自动化 自动化合成 人工智能化学 机器学习 学科交叉 

分 类 号：O6-05[理学—化学]