贸易池:在分子性质预测中量化原子归属值的新型可解释框架

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Updated: Jan 13, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Bingwei Ni1,2, Wanxiang Shen3, Zhuyifan Ye1

  • 1Faculty of Applied Sciences, Macao Polytechnic University, Macao 999078, China.

Journal of chemical information and modeling
|January 6, 2026
PubMed
概括

我们开发了一个新的图形神经网络 (GNN) 解释性框架,提高了原子归因准确性,以更快地发现药物. 这增强了人工智能驱动的化学太空探索,并补充了专家知识.

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