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大语言模型驱动的自主化学研究。

Autonomous chemical research with large language models.

机构信息

Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, USA.

Emerald Cloud Lab, South San Francisco, CA, USA.

出版信息

Nature. 2023 Dec;624(7992):570-578. doi: 10.1038/s41586-023-06792-0. Epub 2023 Dec 20.

DOI:10.1038/s41586-023-06792-0
PMID:38123806
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10733136/
Abstract

Transformer-based large language models are making significant strides in various fields, such as natural language processing, biology, chemistry and computer programming. 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.

摘要

基于转换器的大型语言模型在自然语言处理、生物学、化学和计算机编程等领域取得了重大进展。在这里,我们展示了 Coscientist 的开发和功能,这是一个由 GPT-4 驱动的人工智能系统,它通过整合大型语言模型,并利用互联网和文档搜索、代码执行和实验自动化等工具,自主设计、规划和执行复杂的实验。Coscientist 在六个不同的任务中展示了其加速研究的潜力,包括成功优化钯催化的交叉偶联反应,同时还展示了先进的(半)自主实验设计和执行能力。我们的研究结果表明,像 Coscientist 这样的人工智能系统在推进研究方面具有多功能性、有效性和可解释性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/c57bb89e1b7e/41586_2023_6792_Fig9_ESM.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/c57bb89e1b7e/41586_2023_6792_Fig9_ESM.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/f7c6716d86f0/41586_2023_6792_Fig1_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/5ed91c7ade4f/41586_2023_6792_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/73f7cf10506a/41586_2023_6792_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/adfdf9592724/41586_2023_6792_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/0c3ccf1af541/41586_2023_6792_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/534c77c55054/41586_2023_6792_Fig7_ESM.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/52754e8b4122/41586_2023_6792_Fig8_ESM.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a882/10733136/c57bb89e1b7e/41586_2023_6792_Fig9_ESM.jpg

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