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We adapted existing polymer growth strategies for equilibrium sampling of peptides described by modern atomistic forcefields with implicit solvent. The main novel feature of our approach is the use of pre-calculated statistical libraries of…

Biological Physics · Physics 2010-03-04 A. B. Mamonov , X. Zhang , D. M. Zuckerman

We present a new sublinear time algorithm for approximating the spectral density (eigenvalue distribution) of an $n\times n$ normalized graph adjacency or Laplacian matrix. The algorithm recovers the spectrum up to $\epsilon$ accuracy in…

Data Structures and Algorithms · Computer Science 2022-04-18 Vladimir Braverman , Aditya Krishnan , Christopher Musco

The randomized Arnoldi process has been used in large-scale scientific computing because it produces a well-conditioned basis for the Krylov subspace more quickly than the standard Arnoldi process. However, the resulting Hessenberg matrix…

Numerical Analysis · Mathematics 2026-01-16 Laura Grigori , Daniel Kressner , Nian Shao , Igor Simunec

In this work, we examine sampling problems with non-smooth potentials. We propose a novel Markov chain Monte Carlo algorithm for sampling from non-smooth potentials. We provide a non-asymptotical analysis of our algorithm and establish a…

Machine Learning · Computer Science 2022-02-11 Jiaming Liang , Yongxin Chen

In this article, we introduce the concept of samplets by transferring the construction of Tausch-White wavelets to the realm of data. This way we obtain a multilevel representation of discrete data which directly enables data compression,…

Numerical Analysis · Mathematics 2021-11-17 Helmut Harbrecht , Michael Multerer

Datasets with sheer volume have been generated from fields including computer vision, medical imageology, and astronomy whose large-scale and high-dimensional properties hamper the implementation of classical statistical models. To tackle…

Statistics Theory · Mathematics 2023-05-30 Hang Yu , Zhenxing Dou , Zhiwei Chen , Xiaomeng Yan

Large scale optimization problems are ubiquitous in machine learning and data analysis and there is a plethora of algorithms for solving such problems. Many of these algorithms employ sub-sampling, as a way to either speed up the…

Optimization and Control · Mathematics 2016-02-29 Farbod Roosta-Khorasani , Michael W. Mahoney

We apply a recently developed framework for analyzing the convergence of stochastic algorithms to the general problem of large-scale nonconvex composite optimization more generally, and nonconvex likelihood maximization in particular. Our…

Optimization and Control · Mathematics 2024-01-25 D. Russell Luke , Steffen Schultze , Helmut Grubmüller

We derive bulk asymptotics of skew-orthogonal polynomials (sop) $\pi^{\bt}_{m}$, $\beta=1$, 4, defined w.r.t. the weight $\exp(-2NV(x))$, $V (x)=gx^4/4+tx^2/2$, $g>0$ and $t<0$. We assume that as $m,N \to\infty$ there exists an $\epsilon >…

Mathematical Physics · Physics 2015-05-13 Saugata Ghosh

This paper is dedicated to compute Pfaffian and determinant of one type of skew centrosymmetric matrices in terms of general number sequence of second order.

Number Theory · Mathematics 2016-06-14 Fatih Yilmaz , Tomohiro Sogabe , Emrullah Kirklar

The problem of sampling a target probability distribution on a constrained domain arises in many applications including machine learning. For constrained sampling, various Langevin algorithms such as projected Langevin Monte Carlo (PLMC),…

Machine Learning · Statistics 2026-04-07 Yingli Wang , Changwei Tu , Xiaoyu Wang , Lingjiong Zhu

The symplectic Stiefel manifold, denoted by $\mathrm{Sp}(2p,2n)$, is the set of linear symplectic maps between the standard symplectic spaces $\mathbb{R}^{2p}$ and $\mathbb{R}^{2n}$. When $p=n$, it reduces to the well-known set of $2n\times…

Optimization and Control · Mathematics 2021-07-13 Bin Gao , Nguyen Thanh Son , P. -A. Absil , Tatjana Stykel

Random matrix ensembles with orthogonal and unitary symmetry correspond to the cases of real symmetric and Hermitian random matrices respectively. We show that the probability density function for the corresponding spacings between…

Mathematical Physics · Physics 2007-05-23 P. J. Forrester , N. S. Witte

A joint limit theorem for the point process of the off-diagonal entries of a sample covariance matrix $\mathbf{S}$, constructed from $n$ observations of a $p$-dimensional random vector with iid components, and the Frobenius norm of…

Probability · Mathematics 2023-02-28 Johannes Heiny , Carolin Kleemann

We present a five-step method for the calculation of eigenvalue correlation functions for various ensembles of real random matrices, based upon the method of (skew-) orthogonal polynomials. This scheme systematises existing methods and also…

Mathematical Physics · Physics 2012-02-07 Anthony Mays

In recent years, a great deal of attention has been focused on numerically solving exponential integrators. The important ingredient to the implementation of exponential integrators is the efficient and accurate evaluation of the so called…

Numerical Analysis · Mathematics 2014-09-02 Gang Wu , Lu Zhang , Ting-ting Xu

The spherical orthogonal, unitary, and symplectic ensembles (SOE/SUE/SSE) $S_\beta(N,r)$ consist of $N \times N$ real symmetric, complex hermitian, and quaternionic self-adjoint matrices of Frobenius norm $r$, made into a probability space…

Probability · Mathematics 2015-02-03 Gene S. Kopp , Steven J. Miller

Many algorithms for determining properties of real algebraic or semi-algebraic sets rely upon the ability to compute smooth points. Existing methods to compute smooth points on semi-algebraic sets use symbolic quantifier elimination tools.…

Symbolic Computation · Computer Science 2023-05-23 Katherine Harris , Jonathan D. Hauenstein , Agnes Szanto

We consider stochastic variational inequality problems where the mapping is monotone over a compact convex set. We present two robust variants of stochastic extragradient algorithms for solving such problems. Of these, the first scheme…

Optimization and Control · Mathematics 2014-03-25 Farzad Yousefian , Angelia Nedic , Uday V. Shanbhag

We present a quantum algorithm for estimating the matrix determinant based on quantum spectral sampling. The algorithm estimates the logarithm of the determinant of an $n \times n$ positive sparse matrix to an accuracy $\epsilon$ in time…

Quantum Physics · Physics 2025-05-02 Vittorio Giovannetti , Seth Lloyd , Lorenzo Maccone