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一种用于多模态人工智能就绪数据库的机器人人工智能化学家系统。

A robotic AI-Chemist system for multi-modal AI-ready database.

作者信息

Feng Shuo, Cai Aoran, Wang Yang, Zhang Baicheng, Qiao Qinyu, Chen Cheng, Wang Song, Jiang Jun

机构信息

Key Laboratory of Precision and Intelligent Chemistry, School of Chemistry and Materials Science, University of Science and Technology of China, China.

出版信息

Natl Sci Rev. 2023 Dec 27;10(12):nwad332. doi: 10.1093/nsr/nwad332. eCollection 2023 Dec.

DOI:10.1093/nsr/nwad332
PMID:38226367
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10789233/
Abstract

By fusing literature data mining, high-performance simulations, and high-accuracy experiments, robotic AI-Chemist can achieve automated high-throughput production, classification, cleaning, association and fusion of data, and thus develop a multi-modal AI-ready database.

摘要

通过融合文献数据挖掘、高性能模拟和高精度实验,机器人人工智能化学家可以实现数据的自动化高通量生产、分类、清理、关联和融合,从而开发一个多模态的人工智能就绪数据库。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5113/10789233/5afa968a505f/nwad332fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5113/10789233/5afa968a505f/nwad332fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5113/10789233/5afa968a505f/nwad332fig1.jpg

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本文引用的文献

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Machine learning of spectra-property relationship for imperfect and small chemistry data.光谱-性质关系的机器学习研究:针对不完整和小化学数据集
Proc Natl Acad Sci U S A. 2023 May 16;120(20):e2220789120. doi: 10.1073/pnas.2220789120. Epub 2023 May 8.
2
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3
Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning.
基于化学信息的分子图作为机器学习逆向合成规划的反应描述符。
Proc Natl Acad Sci U S A. 2022 Oct 11;119(41):e2212711119. doi: 10.1073/pnas.2212711119. Epub 2022 Oct 3.
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Quantitatively Determining Surface-Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning.用量子力学计算与表面相互作用的原子力
J Am Chem Soc. 2022 Sep 7;144(35):16069-16076. doi: 10.1021/jacs.2c06288. Epub 2022 Aug 24.
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A universal system for digitization and automatic execution of the chemical synthesis literature.一种用于化学合成文献数字化和自动执行的通用系统。
Science. 2020 Oct 2;370(6512):101-108. doi: 10.1126/science.abc2986.
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A mobile robotic chemist.移动化学机器人。
Nature. 2020 Jul;583(7815):237-241. doi: 10.1038/s41586-020-2442-2. Epub 2020 Jul 8.
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