使用球形图表对球形波的快速评估
Filippo Bigi1,2, Guillaume Fraux1,2, Nicholas J Browning3
1Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne 1015, Switzerland.
The Journal of chemical physics
|August 8, 2023
概括
我们开发了一种高效的算法,用于计算实值的球体波及其导数. 该方法在球形图库中实现,增强了几何机器学习应用程序.
科学领域:
- 物理 物理学 物理
- 化学 化学 化学
- 计算机科学 计算机科学
- 地质地质地质地质地质地
- 大气科学 大气科学
- 信号处理 信号处理
- 计算机图形 计算机图形
背景情况:
- 球体波对于在各个科学学科的球体上扩展功能至关重要.
- 它们在几何机器学习中越来越重要,用于模拟分子和材料.
研究的目的:
- 介绍一个优雅而高效的算法来评估实值的球体波.
- 为了使数值稳定和计算效率高的卡尔特斯导数计算.
主要方法:
- 开发了一种新的算法,用于实值球体波评估.
- 在一个名为 sphericart. 的 C++ 库中实现了算法.
- 提供了C绑定,Python API和PyTorch实现与GPU支持.
主要成果:
- 该算法有效地计算了实值的球体波.
- 笛卡尔导数以数值稳定和高效的方式计算.
- 球形图库提供了广泛的可访问性和高性能.
结论:
- 新的算法和球形图库为使用球体波的应用程序提供了显著的改进.
- 这项工作促进了从理论化学到几何机器学习等领域的进步.
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