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Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…

Chemical Physics · Physics 2024-02-21 Katja-Sophia Csizi , Markus Reiher

The efficient method for computing the sensitivities is the adjoint method. The cost of solving an adjoint equation is comparable to the cost of solving the governing equation. Once the adjoint solution is obtained, the sensitivities to any…

Computational Physics · Physics 2018-05-22 Guojun Hu , Tomasz Kozlowski

A unified linear algebraic approach to adaptive signal processing (ASP) is presented. Starting from just Ax=b, key ASP algorithms are derived in a simple, systematic, and integrated manner without requiring any background knowledge to the…

Systems and Control · Computer Science 2015-04-24 Muhammad Ali Raza Anjum

In this paper, a self-adaptive contractive (SAC) algorithm is proposed for enhanced dynamic phasor estimation in the diverse operating conditions of modern power systems. At a high-level, the method is composed of three stages: parameter…

Signal Processing · Electrical Eng. & Systems 2019-05-01 Francisco Messina , Pablo Marchi , Leonardo Rey Vega , Cecilia Galarza

Pruning neural networks reduces inference time and memory costs. On standard hardware, these benefits will be especially prominent if coarse-grained structures, like feature maps, are pruned. We devise two novel saliency-based methods for…

Machine Learning · Computer Science 2023-09-26 Manuel Nonnenmacher , Thomas Pfeil , Ingo Steinwart , David Reeb

Adaptive simulated annealing (ASA) is a global optimization algorithm based on an associated proof that the parameter space can be sampled much more efficiently than by using other previous simulated annealing algorithms. The author's ASA…

Mathematical Software · Computer Science 2007-05-23 Lester Ingber

Data assimilation (DA) is a fundamental computational technique that integrates numerical simulation models and observation data on the basis of Bayesian statistics. Originally developed for meteorology, especially weather forecasting, DA…

We consider the important problem of estimating parameter sensitivities for stochastic models of reaction networks that describe the dynamics as a continuous-time Markov process over a discrete lattice. These sensitivity values are useful…

Probability · Mathematics 2018-01-12 Ankit Gupta , Muruhan Rathinam , Mustafa Khammash

Complex computer codes are widely used in science to model physical systems. Sensitivity analysis aims to measure the contributions of the inputs on the code output variability. An efficient tool to perform such analysis are the…

Statistics Theory · Mathematics 2013-10-15 Gaëlle Chastaing , Loic Le Gratiet

We introduce a parallel offline algorithm for computing hybrid conditional plans, called HCP-ASP, oriented towards robotics applications. HCP-ASP relies on modeling actuation actions and sensing actions in an expressive nonmonotonic…

Artificial Intelligence · Computer Science 2017-07-20 Ibrahim Faruk Yalciner , Ahmed Nouman , Volkan Patoglu , Esra Erdem

The method of Arterial Spin Labeling (ASL) has experienced a significant rise in its application to functional imaging, since it is the only technique capable of measuring blood perfusion in a truly non-invasive manner. Currently, there are…

Software Engineering · Computer Science 2024-01-24 Virginia Mato Abad , Pablo Garcia-Polo , Owen ODaly , Juan Antonio Hernandez-Tamames , Fernando Zelaya

We consider a scalar function depending on a numerical solution of an initial value problem, and its second-derivative (Hessian) matrix for the initial value. The need to extract the information of the Hessian or to solve a linear system…

Numerical Analysis · Mathematics 2020-07-09 Shin-ichi Ito , Takeru Matsuda , Yuto Miyatake

The most efficient way to calculate strong bisimilarity is by calculation the relational coarsest partition on a transition system. We provide the first linear time algorithm to calculate strong bisimulation using parallel random access…

Distributed, Parallel, and Cluster Computing · Computer Science 2021-05-26 Jan Martens , Jan Friso Groote , Lars van den Haak , Pieter Hijma , Anton Wijs

Answer Set Programming (ASP) is a powerful logic-based programming language, which is enjoying increasing interest within the scientific community and (very recently) in industry. The evaluation of ASP programs is traditionally carried out…

Programming Languages · Computer Science 2011-10-14 Simona Perri , Francesco Ricca , Marco Sirianni

Global sensitivity analysis (GSA) is a recommended step in the use of computer simulation models. GSA quantifies the relative importance of model inputs on outputs (Factor Ranking), identifies inputs that could be fixed, thus simplifying…

Methodology · Statistics 2025-10-27 Ken Newman , Shaini Naha , Leah Jackson-Blake , Cairistiona Topp , Miriam Glendell , Adam Butler

The homogeneous second-order descent method (Zhang et al. 2025, Mathematics of Operations Research) was initially proposed for unconstrained optimisation problems. HSODM shows excellent performance with respect to the global complexity rate…

Optimization and Control · Mathematics 2026-04-08 Yonggang Pei , Yubing Lin , Mauricio Silva Louzeiro , Detong Zhu

Stochastic Approximation (SA) is a classical algorithm that has had since the early days a huge impact on signal processing, and nowadays on machine learning, due to the necessity to deal with a large amount of data observed with…

Optimization and Control · Mathematics 2023-07-18 Aymeric Dieuleveut , Gersende Fort , Eric Moulines , Hoi-To Wai

The widely adopted sequential variant of Non Maximum Suppression (or Greedy-NMS) is a crucial module for object-detection pipelines. Unfortunately, for the region proposal stage of two/multi-stage detectors, NMS is turning out to be a…

Computer Vision and Pattern Recognition · Computer Science 2020-08-24 Rohun Tripathi , Vasu Singla , Mahyar Najibi , Bharat Singh , Abhishek Sharma , Larry Davis

Reaction-diffusion models are widely used to study spatially-extended chemical reaction systems. In order to understand how the dynamics of a reaction-diffusion model are affected by changes in its input parameters, efficient methods for…

Quantitative Methods · Quantitative Biology 2017-03-08 Christopher Lester , Christian A. Yates , Ruth E. Baker

Sequential testing problems involve a complex system with several components, each of which is "working" with some independent probability. The outcome of each component can be determined by performing a test, which incurs some cost. The…

Data Structures and Algorithms · Computer Science 2023-08-22 Rohan Ghuge , Anupam Gupta , Viswanath Nagarajan