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A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to…

Computational Physics · Physics 2021-12-06 Ahai Chen , André Nauts , David Lauvergnat

This paper focuses on regularisation methods using models up to the third order to search for up to second-order critical points of a finite-sum minimisation problem. The variant presented belongs to the framework of [3]: it employs random…

Numerical Analysis · Mathematics 2021-04-05 Stefania Bellavia , Gianmarco Gurioli , Benedetta Morini , Philippe L. Toint

Stochastic gradient descent (SGD) is perhaps the most prevalent optimization method in modern machine learning. Contrary to the empirical practice of sampling from the datasets without replacement and with (possible) reshuffling at each…

Optimization and Control · Mathematics 2024-02-08 Xufeng Cai , Cheuk Yin Lin , Jelena Diakonikolas

We propose a new randomized algorithm for solving convex optimization problems that have a large number of constraints (with high probability). Existing methods like interior-point or Newton-type algorithms are hard to apply to such…

Optimization and Control · Mathematics 2020-03-25 Bo Wei , William B. Haskell , Sixiang Zhao

The randomized row method is a popular representative of the iterative algorithm because of its efficiency in solving the overdetermined and consistent systems of linear equations. In this paper, we present an extended randomized multiple…

Numerical Analysis · Mathematics 2024-11-06 Nian-Ci Wu , Chengzhi Liu , Yatian Wang , Qian Zuo

Subspace clustering (SC) is a popular method for dimensionality reduction of high-dimensional data, where it generalizes Principal Component Analysis (PCA). Recently, several methods have been proposed to enhance the robustness of PCA and…

Data Structures and Algorithms · Computer Science 2015-06-09 Sanghyuk Chun , Yung-Kyun Noh , Jinwoo Shin

Efficient global optimization is a widely used method for optimizing expensive black-box functions such as tuning hyperparameter, and designing new material, etc. Despite its popularity, less attention has been paid to analyzing the…

Optimization and Control · Mathematics 2022-09-21 Wenjie Xu , Yuning Jiang , Emilio T. Maddalena , Colin N. Jones

In many Direct and Inverse Scattering problems one has to use a parameter-fitting procedure, because analytical inversion procedures are often not available. In this paper a variety of such methods is presented with a discussion of…

Numerical Analysis · Mathematics 2007-05-23 Alexander G. Ramm , Semion Gutman

Dimension reduction algorithms are a crucial part of many data science pipelines, including data exploration, feature creation and selection, and denoising. Despite their wide utilization, many non-linear dimension reduction algorithms are…

Machine Learning · Statistics 2024-08-06 Ryan Murray , Adam Pickarski

This paper extends algorithms that remove the fixed point bias of decentralized gradient descent to solve the more general problem of distributed optimization over subspace constraints. Leveraging the integral quadratic constraint…

Optimization and Control · Mathematics 2022-10-31 Dennis J. Marquis , Dany Abou Jaoude , Mazen Farhood , Craig A. Woolsey

We present an overview of randomized orthogonalization techniques that construct a well-conditioned basis whose sketch is orthonormal. Randomized orthogonalization has recently emerged as a powerful paradigm for reducing the computational…

Numerical Analysis · Mathematics 2025-12-18 Jean-Guillaume de Damas , Laura Grigori , Igor Simunec , Edouard Timsit

In this paper, we consider an unconstrained optimization model where the objective is a sum of a large number of possibly nonconvex functions, though overall the objective is assumed to be smooth and convex. Our bid to solving such model…

Optimization and Control · Mathematics 2022-03-15 Xi Chen , Bo Jiang , Tianyi Lin , Shuzhong Zhang

The stochastic inverse eigenvalue problem aims to reconstruct a stochastic matrix from its spectrum. While there exists a large literature on the existence of solutions for special settings, there are only few numerical solution methods…

Numerical Analysis · Mathematics 2020-04-17 Gabriele Steidl , Maximilian Winkler

Sparse learning is a very important tool for mining useful information and patterns from high dimensional data. Non-convex non-smooth regularized learning problems play essential roles in sparse learning, and have drawn extensive attentions…

Machine Learning · Computer Science 2020-10-22 Guannan Liang , Qianqian Tong , Jiahao Ding , Miao Pan , Jinbo Bi

Thepaperprovesconvergenceofone-levelandmultilevelunsymmetriccollocationforsecondorderelliptic boundary value problems on the bounded domains. By using Schaback's linear discretization theory,L2 errors are obtained based on the kernel-based…

Numerical Analysis · Mathematics 2023-06-16 Zhiyong Liu , Qiuyan Xu

In this paper, we study a class of stochastic and finite-sum convex optimization problems with deterministic constraints. Existing methods typically aim to find an $\epsilon$-$expectedly\ feasible\ stochastic\ optimal$ solution, in which…

Optimization and Control · Mathematics 2025-06-26 Zhaosong Lu , Yifeng Xiao

Among first order optimization methods, Polyak's heavy ball method has long been known to guarantee the asymptotic rate of convergence matching Nesterov's lower bound for functions defined in an infinite-dimensional space. In this paper, we…

Optimization and Control · Mathematics 2023-05-12 V. Ugrinovskii , I. R. Petersen , I. Shames

We propose and analyze a variant of Sparse Polyak for high dimensional M-estimation problems. Sparse Polyak proposes a novel adaptive step-size rule tailored to suitably estimate the problem's curvature in the high-dimensional setting,…

Machine Learning · Statistics 2025-11-25 Tianqi Qiao , Marie Maros

In this article a stochastic particle system approximation to the parametric sensitivity in the Smoluchowski coagulation equation is introduced. The parametric sensitivity is the derivative of the solution to the equation with respect to…

Probability · Mathematics 2016-09-08 I. Bailleul , P. L. W. Man , M. Kraft

Probabilistic smoothing is a standard tool for global optimization, but existing methods rely on Gaussian kernels and specific transforms, often resulting in strong hyperparameter sensitivity and limited robustness. We propose a general…

Machine Learning · Computer Science 2026-05-27 Kukyoung Jang , Taehyun Cho , Junrui Zhang , Ping Xu , Kyungjae Lee