Solving Least-Squares Problems via a Double-Optimal Algorithm and a Variant of the Karush–Kuhn–Tucker Equation for Over-Determined Systems

IF 17.7 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-05-14 DOI:10.3390/a17050211
Chein-Shan Liu, C. Kuo, Chih-Wen Chang
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Abstract

A double optimal solution (DOS) of a least-squares problem Ax=b,A∈Rq×n with q≠n is derived in an m+1-dimensional varying affine Krylov subspace (VAKS); two minimization techniques exactly determine the m+1 expansion coefficients of the solution x in the VAKS. The minimal-norm solution can be obtained automatically regardless of whether the linear system is consistent or inconsistent. A new double optimal algorithm (DOA) is created; it is sufficiently time saving by inverting an m×m positive definite matrix at each iteration step, where m≪min(n,q). The properties of the DOA are investigated and the estimation of residual error is provided. The residual norms are proven to be strictly decreasing in the iterations; hence, the DOA is absolutely convergent. Numerical tests reveal the efficiency of the DOA for solving least-squares problems. The DOA is applicable to least-squares problems regardless of whether qn. The Moore–Penrose inverse matrix is also addressed by adopting the DOA; the accuracy and efficiency of the proposed method are proven. The m+1-dimensional VAKS is different from the traditional m-dimensional affine Krylov subspace used in the conjugate gradient (CG)-type iterative algorithms CGNR (or CGLS) and CGRE (or Craig method) for solving least-squares problems with q>n. We propose a variant of the Karush–Kuhn–Tucker equation, and then we apply the partial pivoting Gaussian elimination method to solve the variant, which is better than the original Karush–Kuhn–Tucker equation, the CGNR and the CGNE for solving over-determined linear systems. Our main contribution is developing a double-optimization-based iterative algorithm in a varying affine Krylov subspace for effectively and accurately solving least-squares problems, even for a dense and ill-conditioned matrix A with q≪n or q≫n.
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通过双优算法和过确定系统的卡鲁什-库恩-塔克方程变式解决最小二乘法问题
在 m+1 维变化仿射克雷洛夫子空间(VAKS)中推导出了最小二乘问题 Ax=b,A∈Rq×n 且 q≠n 的双最优解(DOS);两种最小化技术精确确定了解 x 在 VAKS 中的 m+1 个扩展系数。无论线性系统是一致还是不一致,都能自动获得最小规范解。我们创建了一种新的双最优算法(DOA);它通过在每个迭代步骤中反转 m×m 正定矩阵(其中 m≪min(n,q))来充分节省时间。对 DOA 的特性进行了研究,并提供了残差误差的估计。证明残差规范在迭代中严格递减,因此 DOA 是绝对收敛的。数值测试表明了 DOA 在解决最小二乘问题时的效率。采用 DOA 方法还解决了 Moore-Penrose 逆矩阵问题,证明了所提方法的准确性和高效性。m+1 维 VAKS 不同于共轭梯度(CG)型迭代算法 CGNR(或 CGLS)和 CGRE(或 Craig 方法)中用于求解 q>n 最小二乘问题的传统 m 维仿射 Krylov 子空间。我们提出了 Karush-Kuhn-Tucker 方程的一个变体,然后应用部分枢轴高斯消元法求解该变体,在求解超定线性系统方面,该变体优于原始的 Karush-Kuhn-Tucker 方程、CGNR 和 CGNE。我们的主要贡献是在变化的仿射克雷洛夫子空间中开发了一种基于双重优化的迭代算法,即使对于q≪n或q≫n的密集且条件不佳的矩阵A,也能有效、准确地求解最小二乘问题。
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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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