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We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…

Chemical Physics · Physics 2025-08-22 Indranil Mal , Milan Kočí , Paolo Nicolini , Prokop Hapala

We consider fast deterministic algorithms to identify the "best" linearly independent terms in multivariate mixtures and use them to compute, up to a user-selected accuracy, an equivalent representation with fewer terms. One algorithm…

Numerical Analysis · Mathematics 2019-02-20 Gregory Beylkin , Lucas Monzon , Xinshuo Yang

We give an approximation algorithm for packing and covering linear programs (linear programs with non-negative coefficients). Given a constraint matrix with n non-zeros, r rows, and c columns, the algorithm computes feasible primal and dual…

Data Structures and Algorithms · Computer Science 2015-06-02 Christos Koufogiannakis , Neal E. Young

We develop an algorithm that combines model-based and model-free methods for solving a nonlinear optimal control problem with a quadratic cost in which the system model is given by a linear state-space model with a small additive nonlinear…

Optimization and Control · Mathematics 2022-03-23 Yansong Li , Shuo Han

Despite there being significant work on developing spectral, and metric embedding based approximation algorithms for hypergraph generalizations of conductance, little is known regarding the approximability of hypergraph partitioning…

Data Structures and Algorithms · Computer Science 2023-07-27 Antares Chen , Lorenzo Orecchia , Erasmo Tani

A novel and highly efficient computational framework for reconstructing binary-type images suitable for models of various complexity seen in diverse biomedical applications is developed and validated. Efficiency in computational speed and…

Optimization and Control · Mathematics 2024-02-09 Paul R. Arbic , Vladislav Bukshtynov

Background: Scatterometry is a fast, indirect and non-destructive optical method for quality control in the production of lithography masks. To solve the inverse problem in compliance with the upcoming need for improved accuracy, a…

Data Analysis, Statistics and Probability · Physics 2020-05-12 Nando Farchmin , Martin Hammerschmidt , Philipp-Immanuel Schneider , Matthias Wurm , Bernd Bodermann , Markus Bär , Sebastian Heidenreich

Nonlinear optimisation techniques are commonly employed to minimise complex cost functions, with their effectiveness determined largely by the structure of the underlying error landscape. These methods require initial parameter values, and…

Signal Processing · Electrical Eng. & Systems 2026-03-19 Tilo Strutz

Accurate separation of signal from background is one of the main challenges for precision measurements across high-energy and nuclear physics. Conventional supervised learning methods are insufficient here because the required paired signal…

A recursive approach for shrinking coefficients of an atomic decomposition is proposed. The corresponding algorithm evolves so as to provide at each iteration a) the orthogonal projection of a signal onto a reduced subspace and b) the index…

General Mathematics · Mathematics 2009-11-10 M. Andrle , L. Rebollo-Neira , E. Sagianos

Precise knowledge of X-ray diffraction profile shape is crucial in the investigation of the properties of matter in crystals powder. Line-broadening analysis is a pre-processing step in most of the full powder pattern fitting softwares.…

Spectral Theory · Mathematics 2007-05-23 M. Ladisa , A. Lamura , T. Laudadio , G. Nico

We present a complexity reduction algorithm for a family of parameter-dependent linear systems when the system parameters belong to a compact semi-algebraic set. This algorithm potentially describes the underlying dynamical system with…

Systems and Control · Computer Science 2012-09-25 Farhad Farokhi , Henrik Sandberg , Karl H. Johansson

We develop, discuss, and compare several inference techniques to constrain theory parameters in collider experiments. By harnessing the latent-space structure of particle physics processes, we extract extra information from the simulator.…

High Energy Physics - Phenomenology · Physics 2018-09-19 Johann Brehmer , Kyle Cranmer , Gilles Louppe , Juan Pavez

Fingerprint recognition requires a minimal effort from the user, does not capture other information than strictly necessary for the recognition process, and provides relatively good performance. A critical step in fingerprint identification…

Computer Vision and Pattern Recognition · Computer Science 2014-02-21 Amira Mohammad Abdel-Mawgoud Saleh

We propose a novel framework for fast integral operations by uncovering hidden geometries in the row and column structures of the underlying operators. This is accomplished through the \texttt{Questionnaire} algorithm, an iterative…

Numerical Analysis · Mathematics 2026-02-27 Pei-Chun Su , Ronald R. Coifman

High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…

Accelerator Physics · Physics 2020-04-15 Auralee Edelen , Nicole Neveu , Yannick Huber , Mattias Frey , Christopher Mayes , Andreas Adelmann

Background subtraction is a fundamental low-level processing task in numerous computer vision applications. The vast majority of algorithms process images on a pixel-by-pixel basis, where an independent decision is made for each pixel. A…

Computer Vision and Pattern Recognition · Computer Science 2013-03-19 Vikas Reddy , Conrad Sanderson , Brian C. Lovell

We present a statistical method to remove background and estimate a unit height of atomic steps of an image obtained using a scanning probe microscope. We adopt a mixture model consisting of multiple statistical distributions to describe an…

Instrumentation and Detectors · Physics 2021-03-11 Yuhki Kohsaka

We propose a systematic approach to reduce the memory consumption of deep neural network training. Specifically, we design an algorithm that costs O(sqrt(n)) memory to train a n layer network, with only the computational cost of an extra…

Machine Learning · Computer Science 2016-04-25 Tianqi Chen , Bing Xu , Chiyuan Zhang , Carlos Guestrin

We present the first near-linear work and poly-logarithmic depth algorithm for computing a minimum cut in a graph, while previous parallel algorithms with poly-logarithmic depth required at least quadratic work in the number of vertices. In…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-07-03 Barbara Geissmann , Lukas Gianinazzi