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We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

Chemical Physics · Physics 2015-05-19 Daniel R. Rohr , Julien Toulouse , Katarzyna Pernal

Vulnerability detection is crucial to protect software security. Nowadays, deep learning (DL) is the most promising technique to automate this detection task, leveraging its superior ability to extract patterns and representations within…

Software Engineering · Computer Science 2026-02-13 Yuejun Guo , Qiang Hu , Qiang Tang , Yves Le Traon

Fairness in machine learning research is commonly framed in the context of classification tasks, leaving critical gaps in regression. In this paper, we propose a novel approach to measure intersectional fairness in regression tasks, going…

Machine Learning · Computer Science 2025-08-01 Joe Germino , Nuno Moniz , Nitesh V. Chawla

We introduce a notion of weak convergence in arbitrary metric spaces. Metric functionals are key in our analysis: weak convergence of sequences in a given metric space is tested against all the metric functionals defined on said space. When…

Functional Analysis · Mathematics 2025-06-05 Armando W. Gutiérrez , Olavi Nevanlinna

We introduce estimation and test procedures through divergence minimization for models satisfying linear constraints with unknown parameter. Several statistical examples and motivations are given. These procedures extend the empirical…

Statistics Theory · Mathematics 2008-11-24 Michel Broniatowski , Amor Keziou

Hypothesis testing in high dimensional data is a notoriously difficult problem without direct access to competing models' likelihood functions. This paper argues that statistical divergences can be used to quantify the difference between…

Data Analysis, Statistics and Probability · Physics 2024-08-02 Jeremy J. H. Wilkinson , Christopher G. Lester

This paper is concerned with the study of the consistency of a variational method for probability measure quantization, deterministically realized by means of a minimizing principle, balancing power repulsion and attraction potentials. The…

Functional Analysis · Mathematics 2013-10-07 Massimo Fornasier , Jan-Christian Hütter

The panel data regression models have become one of the most widely applied statistical approaches in different fields of research, including social, behavioral, environmental sciences, and econometrics. However, traditional…

Methodology · Statistics 2021-08-06 Abhijit Mandal , Beste Hamiye Beyaztas , Soutir Bandyopadhyay

Similarity functions measure how comparable pairs of elements are, and play a key role in a wide variety of applications, e.g., notions of Individual Fairness abiding by the seminal paradigm of Dwork et al., as well as Clustering problems.…

Machine Learning · Computer Science 2023-10-24 Leonidas Tsepenekas , Ivan Brugere , Freddy Lecue , Daniele Magazzeni

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Materials Science · Physics 2022-11-21 Yusuke Nomura , Ryosuke Akashi

We study properties of an attractive-repulsive energy functional based on power-kernels, which can be used for halftoning of images. In the first part of this work, using a variational framework for probability measures, we examine…

Analysis of PDEs · Mathematics 2013-10-07 Jan-Christian Hütter

A stream of algorithmic advances has steadily increased the popularity of the Bayesian approach as an inference paradigm, both from the theoretical and applied perspective. Even with apparent successes in numerous application fields, a…

Methodology · Statistics 2020-07-10 Owen Thomas , Henri Pesonen , Jukka Corander

This paper presents a selective survey of recent developments in statistical inference and multiple testing for high-dimensional regression models, including linear and logistic regression. We examine the construction of confidence…

Methodology · Statistics 2023-01-26 T. Tony Cai , Zijian Guo , Yin Xia

There are three classical divergence measures exist in the literature on information theory and statistics. These are namely, Jeffryes-Kullback-Leiber J-divergence. Sibson-Burbea-Rao Jensen-Shannon divegernce and Taneja arithemtic-geometric…

Information Theory · Computer Science 2011-09-27 Inder Jeet Taneja

We introduce estimation and test procedures through divergence minimiza- tion for models satisfying linear constraints with unknown parameter. These procedures extend the empirical likelihood (EL) method and share common features with…

Statistics Theory · Mathematics 2016-11-25 Michel Broniatowski , Amor Keziou

We present a unified technique for sequential estimation of convex divergences between distributions, including integral probability metrics like the kernel maximum mean discrepancy, $\varphi$-divergences like the Kullback-Leibler…

Statistics Theory · Mathematics 2023-03-14 Tudor Manole , Aaditya Ramdas

Power awareness is fast becoming immensely important in computing, ranging from the traditional High Performance Computing applications, to the new generation of data centric workloads. In this work we describe our efforts towards a power…

Mathematical Software · Computer Science 2014-05-20 Pavel Klavík , A. Cristiano I. Malossi , Constantin Bekas , Alessandro Curioni

We encounter a bottleneck when we try to borrow the strength of classical classifiers to classify functional data. The major issue is that functional data are intrinsically infinite dimensional, thus classical classifiers cannot be applied…

Methodology · Statistics 2021-03-09 Peijun Sang , Adam B Kashlak , Linglong Kong

We show when maximizing a properly defined $f$-divergence measure with respect to a classifier's predictions and the supervised labels is robust with label noise. Leveraging its variational form, we derive a nice decoupling property for a…

Machine Learning · Computer Science 2021-08-20 Jiaheng Wei , Yang Liu

Machine learning has been proven to be effective in various application areas, such as object and speech recognition on mobile systems. Since a critical key to machine learning success is the availability of large training data, many…

Machine Learning · Computer Science 2021-01-06 Hyeongmin Cho , Sangkyun Lee