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Updated: Jan 16, 2026

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使用数据驱动的几何图形神经网络对反应场能量进行端到端建模

Yongxian Wu1, Qiang Zhu1, Ray Luo1

  • 1Department of Chemical and Biomolecular Engineering, Molecular Biology and Biochemistry, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, California 92697, United States.

Journal of chemical theory and computation
|October 6, 2025
PubMed
概括

新的图形神经网络模型PBGNN可以准确地预测生物分子中的静电相互作用,而无需近似. 这种数据驱动的方法为药物发现和分子建模提供了可扩展和精确的能量计算.

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