从跨学科角度看人工智能在化学领域的潜力

IF 40.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Austin M. Mroz, Annabel R. Basford, Friedrich Hastedt, Isuru Shavindra Jayasekera, Irea Mosquera-Lois, Ruby Sedgwick, Pedro J. Ballester, Joshua D. Bocarsly, Ehecatl Antonio del Río Chanona, Matthew L. Evans, Jarvist M. Frost, Alex M. Ganose, Rebecca L. Greenaway, King Kuok (Mimi) Hii, Yingzhen Li, Ruth Misener, Aron Walsh, Dandan Zhang, Kim E. Jelfs
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引用次数: 0

摘要

从加速模拟和探索化学空间,到实验规划和整合实验实验室内的自动化,人工智能(AI)正在改变化学领域的格局。我们看到,利用这些强大的数据驱动洞察力和模型来加速化学研究各个方面的出版物数量正在大幅增加。例如,我们如何将分子和材料表示为计算机算法的预测和生成模型,以及我们在实验室进行自动化实验的物理机制。在此,我们将从实验化学、计算化学、计算机科学、工程学以及药物发现、催化、化学自动化、化学物理、材料化学等不同化学领域的不同背景出发,介绍有关人工智能影响的十种不同观点。本文提出的十个观点涵盖了一系列主题,包括人工智能促进计算、促进发现、支持实验以及促进转型的使能技术。我们强调并讨论了迫在眉睫的挑战,以及我们如何重新定义问题,通过人工智能加快化学研究的影响力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry

Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry
From accelerating simulations and exploring chemical space, to experimental planning and integrating automation within experimental labs, artificial intelligence (AI) is changing the landscape of chemistry. We are seeing a significant increase in the number of publications leveraging these powerful data-driven insights and models to accelerate all aspects of chemical research. For example, how we represent molecules and materials to computer algorithms for predictive and generative models, as well as the physical mechanisms by which we perform experiments in the lab for automation. Here, we present ten diverse perspectives on the impact of AI coming from those with a range of backgrounds from experimental chemistry, computational chemistry, computer science, engineering and across different areas of chemistry, including drug discovery, catalysis, chemical automation, chemical physics, materials chemistry. The ten perspectives presented here cover a range of themes, including AI for computation, facilitating discovery, supporting experiments, and enabling technologies for transformation. We highlight and discuss imminent challenges and ways in which we are redefining problems to accelerate the impact of chemical research via AI.
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来源期刊
Chemical Society Reviews
Chemical Society Reviews 化学-化学综合
CiteScore
80.80
自引率
1.10%
发文量
345
审稿时长
6.0 months
期刊介绍: Chemical Society Reviews is published by: Royal Society of Chemistry. Focus: Review articles on topics of current interest in chemistry; Predecessors: Quarterly Reviews, Chemical Society (1947–1971); Current title: Since 1971; Impact factor: 60.615 (2021); Themed issues: Occasional themed issues on new and emerging areas of research in the chemical sciences
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