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Density Functional Theory (DFT) is a widely used computational method for estimating the energy and behavior of molecules. Machine Learning Interatomic Potentials (MLIPs) are models trained to approximate DFT-level energies and forces at…

Machine Learning · Computer Science 2025-12-02 Ahmad Ali

Multi-class classification problems are fundamental in many varied domains in research and industry. To solve multi-class classification problems, heuristic strategies such as One-vs-One or One-vs-All can be employed. However, these…

Quantum Physics · Physics 2024-02-06 S M Pillay , I Sinayskiy , E Jembere , F Petruccione

We propose a learning algorithm capable of learning from label proportions instead of direct data labels. In this scenario, our data are arranged into various bags of a certain size, and only the proportions of each label within a given bag…

Machine Learning · Computer Science 2019-06-27 Gabriel Dulac-Arnold , Neil Zeghidour , Marco Cuturi , Lucas Beyer , Jean-Philippe Vert

Linear regression is a fundamental and popular statistical method. There are various kinds of linear regression, such as mean regression and quantile regression. In this paper, we propose a new one called distribution regression, which…

Methodology · Statistics 2017-12-27 Xin Chen , Xuejun Ma , Wang Zhou

The development and use of dimension reduction methods is prevalent in modern statistical literature. This paper reviews a class of dimension reduction techniques which aim to simultaneously select relevant predictors and find clusters…

Methodology · Statistics 2022-02-18 Suchit Mehrotra

Datasets containing both categorical and continuous variables are frequently encountered in many areas, and with the rapid development of modern measurement technologies, the dimensions of these variables can be very high. Despite the…

Methodology · Statistics 2024-01-03 Binyan Jiang , Chenlei Leng , Cheng Wang , Zhongqing Yang , Xinyang Yu

Kernel logistic regression (KLR) is a widely used supervised learning method for binary and multi-class classification, which provides estimates of the conditional probabilities of class membership for the data points. Unlike other kernel…

Machine Learning · Computer Science 2025-12-23 Antonio Consolo , Andrea Manno , Edoardo Amaldi

Binomial data with unknown sizes often appear in biological and medical sciences and are usually overdispersed. All previous methods used parametric models and only considered overdispersion due to the variation of sizes. The proposed…

Statistics Theory · Mathematics 2007-06-13 Wei Zhang

In the present paper we introduce new optimization algorithms for the task of density ratio estimation. More precisely, we consider extending the well-known KMM method using the construction of a suitable loss function, in order to…

Machine Learning · Computer Science 2023-09-15 Cristian Daniel Alecsa

In dynamic decision-making scenarios across business and healthcare, leveraging sample trajectories from diverse populations can significantly enhance reinforcement learning (RL) performance for specific target populations, especially when…

Machine Learning · Statistics 2025-04-15 Jinhang Chai , Elynn Chen , Jianqing Fan

This paper derives a new family of estimators, namely the minimum density power divergence estimators, as a robust generalization of the maximum likelihood estimator for the polytomous logistic regression model. Based on these estimators, a…

Methodology · Statistics 2018-06-27 E. Castilla , A. Ghosh , N. Martín , L. Pardo

Double Reinforcement Learning (DRL) enables efficient inference for policy values in nonparametric Markov decision processes (MDPs), but existing methods face two major obstacles: (1) they require stringent intertemporal overlap conditions…

Machine Learning · Statistics 2025-11-14 Lars van der Laan , David Hubbard , Allen Tran , Nathan Kallus , Aurélien Bibaut

Biases in the dataset often enable the model to achieve high performance on in-distribution data, while poorly performing on out-of-distribution data. To mitigate the detrimental effect of the bias on the networks, previous works have…

Computation and Language · Computer Science 2023-12-07 Eojin Jeon , Mingyu Lee , Juhyeong Park , Yeachan Kim , Wing-Lam Mok , SangKeun Lee

Contemporary machine learning applications often involve classification tasks with many classes. Despite their extensive use, a precise understanding of the statistical properties and behavior of classification algorithms is still missing,…

Machine Learning · Computer Science 2020-11-17 Christos Thrampoulidis , Samet Oymak , Mahdi Soltanolkotabi

We develop a new method for multivariate scalar on multidimensional distribution regression. Traditional approaches typically analyze isolated univariate scalar outcomes or consider unidimensional distributional representations as…

Methodology · Statistics 2023-10-17 Rahul Ghosal , Marcos Matabuena

A major challenge for building statistical models in the big data era is that the available data volume far exceeds the computational capability. A common approach for solving this problem is to employ a subsampled dataset that can be…

Computation · Statistics 2018-09-14 Lei Han , Kean Ming Tan , Ting Yang , Tong Zhang

Various problems in Engineering and Statistics require the computation of the likelihood ratio function of two probability densities. In classical approaches the two densities are assumed known or to belong to some known parametric family.…

Signal Processing · Electrical Eng. & Systems 2019-11-06 George V. Moustakides , Kalliopi Basioti

This paper investigates a new approach to estimate the gradient of the conditional probability given the covariates in the binary classification framework. The proposed approach consists in fitting a localized nearest-neighbor logistic…

Statistics Theory · Mathematics 2025-01-20 Touqeer Ahmad , François Portier , Gilles Stupfler

Density ratio estimation (DRE) is a fundamental machine learning technique for capturing relationships between two probability distributions. State-of-the-art DRE methods estimate the density ratio using neural networks trained with loss…

Machine Learning · Statistics 2025-03-18 Yoshiaki Kitazawa

This article addresses the problem of classification method based on both labeled and unlabeled data, where we assume that a density function for labeled data is different from that for unlabeled data. We propose a semi-supervised logistic…

Machine Learning · Statistics 2014-02-20 Shuichi Kawano