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Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…

Chemical Physics · Physics 2025-09-08 Moin Uddin Maruf , Sungmin Kim , Zeeshan Ahmad

Nearest neighbor methods are a popular class of nonparametric estimators with several desirable properties, such as adaptivity to different distance scales in different regions of space. Prior work on convergence rates for nearest neighbor…

Machine Learning · Computer Science 2014-07-03 Kamalika Chaudhuri , Sanjoy Dasgupta

In the real world, long-tailed data distributions are prevalent, making it challenging for models to effectively learn and classify tail classes. However, we discover that in the field of drug chemistry, certain tail classes exhibit higher…

Machine Learning · Computer Science 2025-04-08 Yujia Su , Xinjie Li , Lionel Z. Wang

This report provides an exploration of different distance measures that can be used with the $K$-means algorithm for cluster analysis. Specifically, we investigate the Mahalanobis distance, and critically assess any benefits it may have…

Other Statistics · Statistics 2024-04-23 Zoe Shapcott

Despite of many measures applied for determine the difference between two groups of observations, such as mean value, median value, sample stan- dard deviation and so on, we propose a novel non parametric transformation method based on…

Applications · Statistics 2014-10-30 Kang Li , Kai Fan

Recent advancements in semi-supervised deep learning have introduced effective strategies for leveraging both labeled and unlabeled data to improve classification performance. This work proposes a semi-supervised framework that utilizes a…

Machine Learning · Computer Science 2025-05-21 Aydin Abedinia , Shima Tabakhi , Vahid Seydi

In the past decade, various exact balancing-based weighting methods were introduced to the causal inference literature. Exact balancing alleviates the extreme weight and model misspecification issues that may incur when one implements…

Methodology · Statistics 2024-04-30 Yimin Dai , Ying Yan

Semi-supervised classification, where unlabeled data are massive but labeled data are limited, often arises in machine learning applications. We address this challenge under high-dimensional data by leveraging the manifold and cluster…

Machine Learning · Statistics 2026-04-28 Ruoxu Tan , Yiming Zang

Metric learning seeks a transformation of the feature space that enhances prediction quality for the given task at hand. In this work we provide PAC-style sample complexity rates for supervised metric learning. We give matching lower- and…

Machine Learning · Computer Science 2015-05-12 Nakul Verma , Kristin Branson

Gait recognition is a unique biometric technique that can be performed at a long distance non-cooperatively and has broad applications in public safety and intelligent traffic systems. Previous gait works focus more on minimizing the…

Computer Vision and Pattern Recognition · Computer Science 2022-10-14 Weichen Yu , Hongyuan Yu , Yan Huang , Liang Wang

Rerandomization is a strategy of increasing efficiency as compared to complete randomization. The idea with rerandomization is that of removing allocations with imbalance in the observed covariates and then randomizing within the set of…

Methodology · Statistics 2019-11-07 Junni L. Zhang , Per Johansson

Distance Metric Learning (DML) seeks to learn a discriminative embedding where similar examples are closer, and dissimilar examples are apart. In this paper, we address the problem of Semi-Supervised DML (SSDML) that tries to learn a metric…

Machine Learning · Computer Science 2021-05-12 Ujjal Kr Dutta , Mehrtash Harandi , Chellu Chandra Sekhar

Distance metric learning has attracted much attention in recent years, where the goal is to learn a distance metric based on user feedback. Conventional approaches to metric learning mainly focus on learning the Mahalanobis distance metric…

Machine Learning · Computer Science 2020-11-10 Zhongfang Zhuang , Xiangnan Kong , Elke Rundensteiner , Jihane Zouaoui , Aditya Arora

Rerandomization, a design that utilizes pretreatment covariates and improves their balance between different treatment groups, has received attention recently in both theory and practice. From a survey by Bruhn and McKenzie (2009), there…

Methodology · Statistics 2025-09-17 Yuhao Wang , Xinran Li

The concepts of similarity and distance are crucial in data mining. We consider the problem of defining the distance between two data sets by comparing summary statistics computed from the data sets. The initial definition of our distance…

Data Structures and Algorithms · Computer Science 2019-02-05 Nikolaj Tatti

The success of many machine learning and pattern recognition methods relies heavily upon the identification of an appropriate distance metric on the input data. It is often beneficial to learn such a metric from the input training data,…

Computer Vision and Pattern Recognition · Computer Science 2015-03-19 Chunhua Shen , Junae Kim , Lei Wang , Anton van den Hengel

Deep learning models have become a popular choice for medical image analysis. However, the poor generalization performance of deep learning models limits them from being deployed in the real world as robustness is critical for medical…

Computer Vision and Pattern Recognition · Computer Science 2021-07-19 Anisie Uwimana1 , Ransalu Senanayake

A novel approach to obtain weighted likelihood estimates of multivariate location and scatter is discussed. A weighting scheme is proposed that is based on the distribution of the Mahalanobis distances rather than the distribution of the…

Methodology · Statistics 2017-06-20 Claudio Agostinelli , Luca Greco

Learning Mahalanobis metric spaces is an important problem that has found numerous applications. Several algorithms have been designed for this problem, including Information Theoretic Metric Learning (ITML) [Davis et al. 2007] and Large…

Machine Learning · Computer Science 2020-03-03 Diego Ihara , Neshat Mohammadi , Francesco Sgherzi , Anastasios Sidiropoulos

Semisupervised methods inevitably invoke some assumption that links the marginal distribution of the features to the regression function of the label. Most commonly, the cluster or manifold assumptions are used which imply that the…

Statistics Theory · Mathematics 2011-12-02 Martin Azizyan , Aarti Singh , Larry Wasserman