Limited memory gradient methods for unconstrained optimization

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-07-26 DOI:10.1007/s11075-024-01895-9
Giulia Ferrandi, Michiel E. Hochstenbach
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Abstract

The limited memory steepest descent method (LMSD, Fletcher, 2012) for unconstrained optimization problems stores a few past gradients to compute multiple stepsizes at once. We review this method and propose new variants. For strictly convex quadratic objective functions, we study the numerical behavior of different techniques to compute new stepsizes. In particular, we introduce a method to improve the use of harmonic Ritz values. We also show the existence of a secant condition associated with LMSD, where the approximating Hessian is projected onto a low-dimensional space. In the general nonlinear case, we propose two new alternatives to Fletcher’s method: first, the addition of symmetry constraints to the secant condition valid for the quadratic case; second, a perturbation of the last differences between consecutive gradients, to satisfy multiple secant equations simultaneously. We show that Fletcher’s method can also be interpreted from this viewpoint.

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无约束优化的有限记忆梯度法
用于无约束优化问题的有限记忆最陡梯度下降法(LMSD,Fletcher,2012 年)会存储一些过去的梯度,以便一次计算多个步长。我们回顾了这种方法,并提出了新的变体。对于严格凸二次目标函数,我们研究了计算新步长的不同技术的数值行为。特别是,我们介绍了一种改进谐波里兹值使用的方法。我们还证明了与 LMSD 相关的secant 条件的存在,其中近似 Hessian 被投影到一个低维空间上。在一般非线性情况下,我们提出了弗莱彻方法的两个新替代方案:第一,在二次方程情况下有效的secant条件中添加对称约束;第二,对连续梯度之间的最后差值进行扰动,以同时满足多个secant方程。我们证明,弗莱彻方法也可以从这个角度进行解释。
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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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