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用GPT-4-Turbo进行网状化学的单环和多环问答数据集

Nakul Rampal1,2,3, Kaiyu Wang1,2, Matthew Burigana1,2

  • 1Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of chemical theory and computation
|October 8, 2024
PubMed
概括

一个新的数据集,RetChemQA,提供45,000个问题答案对,用于评估网状化学中的人工智能. 此资源有助于机器学习模型开发用于科学发现.

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相关概念视频

Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...