用于无约束优化的有限内存子空间最小化共轭梯度算法

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-07-02 DOI:10.1007/s11590-024-02131-y
Zexian Liu, Yu-Hong Dai, Hongwei Liu
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引用次数: 0

摘要

子空间最小化共轭梯度(SMCG)方法是一类相当有效的无约束优化迭代方法。正交性是线性共轭梯度法的一个重要特性。然而,在线性共轭梯度法中梯度的正交性经常会丢失,这通常会导致收敛速度变慢。基于 SMCG\(\_\)BB (Liu and Liu in J Optim Theory Appl 180(3):879-906, 2019),我们将子空间最小化共轭梯度法与有限记忆技术相结合,提出了一种用于无约束优化的有限记忆子空间最小化共轭梯度算法。所提出的方法包括两种迭代:SMCG 迭代和准牛顿(QN)迭代。在 SMCG 迭代中,搜索方向是通过求解二次逼近问题确定的,其中重要参数是根据当前迭代点目标函数的某些属性估算的。在 QN 迭代中,提出了一种改进的子空间准牛顿方法,以提高正交性。此外,还采用了一种改进的初始步长选择策略。提出的方法在弱条件下具有全局收敛性。一些数值结果表明,对于 CUTEr 库中的测试函数,所提方法比 SMCG\(\_\)BB 有很大改进,与最新的有限记忆共轭梯度软件包 CG\(\_\)DESCENT (6.8) (Hager 和 Zhang 在 SIAM J Optim 23(4):2150-2168, 2013)不相上下,也优于著名的有限记忆 BFGS(L-BFGS)方法。
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A limited memory subspace minimization conjugate gradient algorithm for unconstrained optimization

Subspace minimization conjugate gradient (SMCG) methods are a class of quite efficient iterative methods for unconstrained optimization. The orthogonality is an important property of linear conjugate gradient method. It is however observed that the orthogonality of the gradients in linear conjugate gradient method is often lost, which usually causes slow convergence. Based on SMCG\(\_\)BB (Liu and Liu in J Optim Theory Appl 180(3):879–906, 2019), we combine subspace minimization conjugate gradient method with the limited memory technique and present a limited memory subspace minimization conjugate gradient algorithm for unconstrained optimization. The proposed method includes two types of iterations: SMCG iteration and quasi-Newton (QN) iteration. In the SMCG iteration, the search direction is determined by solving a quadratic approximation problem, in which the important parameter is estimated based on some properties of the objective function at the current iterative point. In the QN iteration, a modified quasi-Newton method in the subspace is proposed to improve the orthogonality. Additionally, a modified strategy for choosing the initial stepsize is exploited. The global convergence of the proposed method is established under weak conditions. Some numerical results indicate that, for the tested functions in the CUTEr library, the proposed method has a great improvement over SMCG\(\_\)BB, and it is comparable to the latest limited memory conjugate gradient software package CG\(\_\)DESCENT (6.8) (Hager and Zhang in SIAM J Optim 23(4):2150–2168, 2013) and is also superior to the famous limited memory BFGS (L-BFGS) method.

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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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