加速优化的时间适应拉格朗日变分积分器

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Valentin Duruisseaux, M. Leok
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引用次数: 5

摘要

最近在文献[1]和[2]中介绍了一种针对赋范向量空间和黎曼流形的加速优化变分框架。结果表明,数值积分中时间自适应性和辛性的巧妙结合可以显著提高计算效率。然而,众所周知,当使用可变时间步长时,辛积分器会失去其近能量守恒特性。规避这一问题的最常见方法涉及到hamilton侧的poincar变换,并在[3]中被用于构造高效的显式辛加速优化算法。然而,目前的哈密顿变分积分式在更一般的空间如黎曼流形和李群上没有本质意义。相反,拉格朗日变分积分器在流形上是定义良好的,因此我们在这里开发了拉格朗日变分积分器的时间适应性框架,并使用由此产生的几何积分器来解决向量空间和李群上的优化问题。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Time-adaptive Lagrangian variational integrators for accelerated optimization

A variational framework for accelerated optimization was recently introduced on normed vector spaces and Riemannian manifolds in [1] and [2]. It was observed that a careful combination of time-adaptivity and symplecticity in the numerical integration can result in a significant gain in computational efficiency. It is however well known that symplectic integrators lose their near-energy preservation properties when variable time-steps are used. The most common approach to circumvent this problem involves the Poincaré transformation on the Hamiltonian side, and was used in [3] to construct efficient explicit algorithms for symplectic accelerated optimization. However, the current formulations of Hamiltonian variational integrators do not make intrinsic sense on more general spaces such as Riemannian manifolds and Lie groups. In contrast, Lagrangian variational integrators are well-defined on manifolds, so we develop here a framework for time-adaptivity in Lagrangian variational integrators and use the resulting geometric integrators to solve optimization problems on vector spaces and Lie groups.

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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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