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We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…

Materials Science · Physics 2014-07-11 Atsuto Seko , Akira Takahashi , Isao Tanaka

Singular value decomposition (SVD) based principal component analysis (PCA) breaks down in the high-dimensional and limited sample size regime below a certain critical eigen-SNR that depends on the dimensionality of the system and the…

Statistics Theory · Mathematics 2019-12-17 Arvind Prasadan , Raj Rao Nadakuditi , Debashis Paul

We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…

Chemical Physics · Physics 2018-08-10 Prashant Rai , Khachik Sargsyan , Habib Najm , So Hirata

Finding sparse solutions of underdetermined systems of linear equations is a fundamental problem in signal processing and statistics which has become a subject of interest in recent years. In general, these systems have infinitely many…

Machine Learning · Statistics 2010-09-21 Arash Ali Amini , Massoud Babaie-Zadeh , Christian Jutten

Inducing-point-based sparse variational Gaussian processes have become the standard workhorse for scaling up GP models. Recent advances show that these methods can be improved by introducing a diagonal scaling matrix to the conditional…

Machine Learning · Statistics 2025-07-04 Thang D. Bui , Michalis K. Titsias

Spike and Slab priors have been of much recent interest in signal processing as a means of inducing sparsity in Bayesian inference. Applications domains that benefit from the use of these priors include sparse recovery, regression and…

Machine Learning · Computer Science 2016-10-27 Tiep H. Vu , Hojjat S. Mousavi , Vishal Monga

This paper considers the problem of detecting the support (sparsity pattern) of a sparse vector from random noisy measurements. Conditional power of a component of the sparse vector is defined as the energy conditioned on the component…

Information Theory · Computer Science 2015-03-24 Alyson K. Fletcher , Sundeep Rangan , Vivek K Goyal

Sparsity-constrained optimization underlies many problems in signal processing, statistics, and machine learning. State-of-the-art hard-thresholding (HT) algorithms rely on an appropriately selected continuous step-size parameter to ensure…

Machine Learning · Statistics 2026-05-13 Jin Zhu , Junxian Zhu , Zezhi Wang , Borui Tang , Hongmei Lin , Xueqin Wang

In this paper, we study the problem of recovering a low-rank matrix (the principal components) from a high-dimensional data matrix despite both small entry-wise noise and gross sparse errors. Recently, it has been shown that a convex…

Information Theory · Computer Science 2010-01-15 Zihan Zhou , Xiaodong Li , John Wright , Emmanuel Candes , Yi Ma

We introduce a novel algorithm that computes the $k$-sparse principal component of a positive semidefinite matrix $A$. Our algorithm is combinatorial and operates by examining a discrete set of special vectors lying in a low-dimensional…

Machine Learning · Statistics 2014-05-09 Dimitris S. Papailiopoulos , Alexandros G. Dimakis , Stavros Korokythakis

Principal components computed via PCA (principal component analysis) are traditionally used to reduce dimensionality in genomic data or to correct for population stratification. In this paper, we explore the penalized eigenvalue problem…

Applications · Statistics 2025-03-04 Rebecca M. Hurwitz , Georg Hahn

Equation discovery is a fundamental learning task for uncovering the underlying dynamics of complex systems, with wide-ranging applications in areas such as brain connectivity analysis, climate modeling, gene regulation, and physical…

Machine Learning · Computer Science 2026-01-29 Jiaqiang Li , Jianbin Tan , Xueqin Wang

Principal component analysis (PCA) is a classical method for dimensionality reduction based on extracting the dominant eigenvectors of the sample covariance matrix. However, PCA is well known to behave poorly in the ``large $p$, small $n$''…

Statistics Theory · Mathematics 2009-08-26 Arash A. Amini , Martin J. Wainwright

Sparse linear regression is a central problem in high-dimensional statistics. We study the correlated random design setting, where the covariates are drawn from a multivariate Gaussian $N(0,\Sigma)$, and we seek an estimator with small…

Data Structures and Algorithms · Computer Science 2023-05-29 Jonathan Kelner , Frederic Koehler , Raghu Meka , Dhruv Rohatgi

Spiking Transformers have recently emerged as promising architectures for combining the efficiency of spiking neural networks with the representational power of self-attention. However, the lack of standardized implementations, evaluation…

Neural and Evolutionary Computing · Computer Science 2025-12-24 Sicheng Shen , Dongcheng Zhao , Linghao Feng , Zeyang Yue , Jindong Li , Tenglong Li , Guobin Shen , Yi Zeng

We propose a new sparse principal component analysis (SPCA) method in which the solutions are obtained by projecting the full cardinality principal components onto subsets of variables. The resulting components are guaranteed to explain a…

Methodology · Statistics 2019-10-09 Giovanni Maria Merola

In high-dimensional principal component analysis, important inferential targets include both leading spikes and the associated principal eigenspaces. Such problems arise naturally in high-dimensional factor models, where leading principal…

Statistics Theory · Mathematics 2026-03-26 Yanqing Yin , Wang Zhou

This paper studies high-dimensional sparse clustering, a combinatorial NP-hard problem arising from the bilinear coupling between cluster assignment and feature selection. We analyze semidefinite programming (SDP) relaxations of $K$-means…

Methodology · Statistics 2026-02-17 Jongmin Mun , Paromita Dubey , Yingying Fan

Sample selection improves the efficiency and effectiveness of machine learning models by providing informative and representative samples. Typically, samples can be modeled as a sample graph, where nodes are samples and edges represent…

Machine Learning · Computer Science 2025-03-04 Tianchi Xie , Jiangning Zhu , Guozu Ma , Minzhi Lin , Wei Chen , Weikai Yang , Shixia Liu

The problem of recovering a low-rank matrix from a set of observations corrupted with gross sparse error is known as the robust principal component analysis (RPCA) and has many applications in computer vision, image processing and web data…

Optimization and Control · Mathematics 2013-09-27 Necdet Serhat Aybat , Donald Goldfarb , Shiqian Ma