期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 120, 期 8, 页码 -出版社
WILEY
DOI: 10.1002/qua.26151
关键词
atom density; connectivity; data driven; descriptors; machine learning; symmetry distortions
类别
资金
- EPFL
- Solvay
Establishing a unified framework for describing the structures of molecular and periodic systems is a long-standing challenge in physics, chemistry, and material science. With the rise of machine learning methods in these fields, there is a growing need for such a method. This perspective aims to discuss the development and use of three promising approaches-topological, atom-density, and symmetry-based-for the prediction and rationalization of physical, chemical, and mechanical properties of atomistic systems across different scales and compositions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据