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Updated: Jan 7, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Chemprop v2:一个高效的模块化机器学习包,用于化学性质预测

David E Graff1,2, Nathan K Morgan1, Jackson W Burns1

  • 1Department of Chemical Engineering, MIT, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.

Journal of chemical information and modeling
|December 26, 2025
PubMed
概括

该chemprop软件被重写,以提高其速度和可用于分子性质预测的可用性. 这种增强的深度学习工具现在为计算化学研究提供了更好的性能和可扩展性.

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