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Updated: Feb 12, 2026

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ChemRefine:一个开源自动化和可互操作的平台,用于机器学习和量子化学模拟

Ignacio Migliaro1, Markus G S Weiss1,2, Alistair J Sterling1

  • 1Department of Chemistry and Biochemistry, The University of Texas at Dallas, 800 W Campbell Road, Richardson, Texas 75080, United States.

Journal of chemical theory and computation
|February 10, 2026
PubMed
概括

ChemRefine将机器学习的原子间潜力 (MLIP) 集成到计算化学工作流程中,加速模拟. 一个定制的大型语言模型,ChemRefineGPT,简化了使用自然语言描述创建工作流.

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