Autonomous chemical research with large language models

Transformer-based large language models are making significant strides in various fields, such as natural language processing 1 – 5 , biology 6 , 7 , chemistry 8 – 10 and computer programming 11 , 12 . Here, we show the development and capabilities of Coscientist, an artificial intelligence system d...

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Bibliographic Details
Published inNature (London) Vol. 624; no. 7992; pp. 570 - 578
Main Authors Boiko, Daniil A., MacKnight, Robert, Kline, Ben, Gomes, Gabe
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 21.12.2023
Nature Publishing Group
Subjects
639/638
639/705/117
Artificial intelligence
Automation
Chemical research
Chemistry
Couplings
Design
Design of experiments
Documentation
Experimental design
Experiments
Humanities and Social Sciences
Information retrieval
Internet
Laboratories
Language
Large language models
multidisciplinary
Natural language (computers)
Nonsteroidal anti-inflammatory drugs
Optimization
Palladium
Planning
Science
Science (multidisciplinary)
Software
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Summary:Transformer-based large language models are making significant strides in various fields, such as natural language processing 1 – 5 , biology 6 , 7 , chemistry 8 – 10 and computer programming 11 , 12 . Here, we show the development and capabilities of Coscientist, an artificial intelligence system driven by GPT-4 that autonomously designs, plans and performs complex experiments by incorporating large language models empowered by tools such as internet and documentation search, code execution and experimental automation. Coscientist showcases its potential for accelerating research across six diverse tasks, including the successful reaction optimization of palladium-catalysed cross-couplings, while exhibiting advanced capabilities for (semi-)autonomous experimental design and execution. Our findings demonstrate the versatility, efficacy and explainability of artificial intelligence systems like Coscientist in advancing research. Coscientist is an artificial intelligence system driven by GPT-4 that autonomously designs, plans and performs experiments by incorporating large language models empowered by tools such as internet and documentation search, code execution and experimental automation.
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ISSN:0028-0836
1476-4687
1476-4687
DOI:10.1038/s41586-023-06792-0