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We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…

Numerical Analysis · Mathematics 2025-10-30 Michael F. Herbst , Bonan Sun

Partial Least Squares (PLS) methods have been heavily exploited to analyse the association between two blocs of data. These powerful approaches can be applied to data sets where the number of variables is greater than the number of…

Machine Learning · Statistics 2017-02-24 Pierre Lafaye de Micheaux , Benoit Liquet , Matthew Sutton

PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…

Computational Physics · Physics 2025-04-18 Adalberto Perez , Siavash Toosi , Tim Felle Olsen , Stefano Markidis , Philipp Schlatter

We describe an efficient parallel implementation of the selected inversion algorithm for distributed memory computer systems, which we call \texttt{PSelInv}. The \texttt{PSelInv} method computes selected elements of a general sparse matrix…

Numerical Analysis · Mathematics 2015-06-01 Mathias Jacquelin , Lin Lin , Chao Yang

Rational filter functions can be used to improve convergence of contour-based eigensolvers, a popular family of algorithms for the solution of the interior eigenvalue problem. We present a framework for the optimization of rational filters…

Computational Engineering, Finance, and Science · Computer Science 2017-05-01 Jan Winkelmann , Edoardo Di Napoli

The executable specification is one of the powerful tools in lightweight formal software development. VDM-SL allows the explicit and executable definition of operations that reference and update internal state through imperative statements.…

Software Engineering · Computer Science 2024-10-07 Tomohiro Oda , Han-Myung Chang

The graph continual release model of differential privacy seeks to produce differentially private solutions to graph problems under a stream of edge updates where new private solutions are released after each update. Thus far, previously…

Data Structures and Algorithms · Computer Science 2025-04-17 Alessandro Epasto , Quanquan C. Liu , Tamalika Mukherjee , Felix Zhou

Recently, a class of algorithms combining classical fixed point iterations with repeated random sparsification of approximate solution vectors has been successfully applied to eigenproblems with matrices as large as $10^{108} \times…

Numerical Analysis · Mathematics 2025-04-28 Jonathan Weare , Robert J. Webber

Joint Embedding Self-Supervised Learning (JE-SSL) has seen rapid developments in recent years, due to its promise to effectively leverage large unlabeled data. The development of JE-SSL methods was driven primarily by the search for ever…

Machine Learning · Computer Science 2023-03-06 Florian Bordes , Randall Balestriero , Pascal Vincent

This paper describes a set of rational filtering algorithms to compute a few eigenvalues (and associated eigenvectors) of non-Hermitian matrix pencils. Our interest lies in computing eigenvalues located inside a given disk, and the proposed…

Numerical Analysis · Mathematics 2021-03-10 Vassilis Kalantzis , Yuanzhe Xi , Lior Horesh

Automated slicing aims to identify subsets of evaluation data where a trained model performs anomalously. This is an important problem for machine learning pipelines in production since it plays a key role in model debugging and comparison,…

Machine Learning · Computer Science 2022-12-20 Zifan Liu , Evan Rosen , Paul Suganthan G. C

There is growing interest in lowering the energy consumption of computation. Energy transparency is a concept that makes a program's energy consumption visible from software to hardware through the different system layers. Such transparency…

Programming Languages · Computer Science 2015-10-27 Kyriakos Georgiou , Steve Kerrison , Kerstin Eder

This note considers the unstructured sparse recovery problems in a general form. Examples include rational approximation, spectral function estimation, Fourier inversion, Laplace inversion, and sparse deconvolution. The main challenges are…

Numerical Analysis · Mathematics 2024-03-11 Lexing Ying

SOL is an open-source library for scalable online learning algorithms, and is particularly suitable for learning with high-dimensional data. The library provides a family of regular and sparse online learning algorithms for large-scale…

Machine Learning · Computer Science 2016-10-31 Yue Wu , Steven C. H. Hoi , Chenghao Liu , Jing Lu , Doyen Sahoo , Nenghai Yu

The complexity of high-dimensional datasets presents significant challenges for machine learning models, including overfitting, computational complexity, and difficulties in interpreting results. To address these challenges, it is essential…

Machine Learning · Computer Science 2023-08-01 Gaurav Srivastava , Mahesh Jangid

Current self-supervised learning (SSL) methods (e.g., SimCLR, DINO, VICReg,MOCOv3) target primarily on representations at instance level and do not generalize well to dense prediction tasks, such as object detection and segmentation.Towards…

Machine Learning · Computer Science 2023-11-07 Qing Su , Anton Netchaev , Hai Li , Shihao Ji

This survey explores modern approaches for computing low-rank approximations of high-dimensional matrices by means of the randomized SVD, randomized subspace iteration, and randomized block Krylov iteration. The paper compares the…

Numerical Analysis · Mathematics 2023-09-25 Joel A. Tropp , Robert J. Webber

Edge-preserving smoothing (EPS) can be formulated as minimizing an objective function that consists of data and prior terms. This global EPS approach shows better smoothing performance than a local one that typically has a form of weighted…

Computer Vision and Pattern Recognition · Computer Science 2016-04-27 Youngjung Kim , Dongbo Min , Bumsub Ham , Kwanghoon Sohn

Sparse matrix-vector multiplication (SpMV) is a fundamental operation in machine learning, scientific computing, and graph algorithms. In this paper, we investigate the space, time, and energy efficiency of SpMV using various compressed…

Data Structures and Algorithms · Computer Science 2024-09-30 Francesco Tosoni , Philip Bille , Valerio Brunacci , Alessio De Angelis , Paolo Ferragina , Giovanni Manzini

The impressive performance of Large Language Models (LLMs) across various natural language processing tasks comes at the cost of vast computational resources and storage requirements. One-shot pruning techniques offer a way to alleviate…

Machine Learning · Computer Science 2025-09-09 Xiang Meng , Kayhan Behdin , Haoyue Wang , Rahul Mazumder