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
{"title":"从跨学科角度看人工智能在化学领域的潜力","authors":"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","doi":"10.1039/d5cs00146c","DOIUrl":null,"url":null,"abstract":"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 <em>via</em> AI.","PeriodicalId":68,"journal":{"name":"Chemical Society Reviews","volume":"219 1","pages":""},"PeriodicalIF":40.4000,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry\",\"authors\":\"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\",\"doi\":\"10.1039/d5cs00146c\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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 <em>via</em> AI.\",\"PeriodicalId\":68,\"journal\":{\"name\":\"Chemical Society Reviews\",\"volume\":\"219 1\",\"pages\":\"\"},\"PeriodicalIF\":40.4000,\"publicationDate\":\"2025-04-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Society Reviews\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d5cs00146c\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Society Reviews","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d5cs00146c","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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