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Updated: Jun 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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PointGAT:一个量子化学性质预测模型,集成图表注意力和3D几何

Rong Zhang1, Rongqing Yuan2, Boxue Tian1

  • 1MOE Key Laboratory of Bioinformatics, State Key Laboratory of Molecular Oncology, School of Pharmaceutical Sciences, Tsinghua University, Beijing 100084, China.

Journal of chemical theory and computation
|May 10, 2024
PubMed
概括

一个新的模型PointGAT通过将3D分子几何与图形注意力集成来增强量子化学性质预测. 这种方法实现了比现有的方法更高的准确性,用于分子性质预测任务.

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Interactive Molecular Model Assembly with 3D Printing06:15

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