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Machine learning (ML) is rapidly transforming the way molecular dynamics simulations are performed and analyzed, from materials modeling to studies of protein folding and function. ML algorithms are often employed to learn low-dimensional…

Soft Condensed Matter · Physics 2025-09-23 Jayashrita Debnath , Gerhard Hummer

Despite tremendous advancements in Artificial Intelligence, learning from large sets of data in an unsupervised manner remains a significant challenge. Classical clustering algorithms often fail to discover complex dependencies in large…

Machine Learning · Computer Science 2023-07-18 Adam Piróg , Halina Kwaśnicka

Rapid growth of genetic databases means huge savings from improvements in their data compression, what requires better inexpensive statistical models. This article proposes automatized optimizations e.g. of Markov-like models, especially…

Information Theory · Computer Science 2022-05-04 Jarek Duda

We present an algorithm for creating high resolution anatomically plausible images consistent with acquired clinical brain MRI scans with large inter-slice spacing. Although large data sets of clinical images contain a wealth of…

Computer Vision and Pattern Recognition · Computer Science 2019-03-14 Adrian V. Dalca , Katherine L. Bouman , William T. Freeman , Natalia S. Rost , Mert R. Sabuncu , Polina Golland

Spectral clustering is a popular method for effectively clustering nonlinearly separable data. However, computational limitations, memory requirements, and the inability to perform incremental learning challenge its widespread application.…

Machine Learning · Computer Science 2023-11-15 Jo-Chun Chen , Hung-Hsuan Chen

If modern computers are sometimes superior to humans in some specialized tasks such as playing chess or browsing a large database, they can't beat the efficiency of biological vision for such simple tasks as recognizing and following an…

Neurons and Cognition · Quantitative Biology 2009-11-13 Laurent Perrinet

Subspace clustering methods based on expressing each data point as a linear combination of all other points in a dataset are popular unsupervised learning techniques. However, existing methods incur high computational complexity on…

Machine Learning · Computer Science 2019-08-05 Farhad Pourkamali-Anaraki

Scatterplots provide a visual representation of bivariate data (or 2D embeddings of multivariate data) that allows for effective analyses of data dependencies, clusters, trends, and outliers. Unfortunately, classical scatterplots suffer…

Human-Computer Interaction · Computer Science 2026-04-16 Hennes Rave , Vladimir Molchanov , Lars Linsen

This work aims to improve the sample efficiency of parallel large-scale ranking and selection (R&S) problems by leveraging correlation information. We modify the commonly used "divide and conquer" framework in parallel computing by adding a…

Methodology · Statistics 2026-02-16 Zishi Zhang , Yijie Peng

A natural way to characterize the cluster structure of a dataset is by finding regions containing a high density of data. This can be done in a nonparametric way with a kernel density estimate, whose modes and hence clusters can be found…

Machine Learning · Computer Science 2015-03-03 Miguel Á. Carreira-Perpiñán

The advent of large pre-trained models has brought about a paradigm shift in both visual representation learning and natural language processing. However, clustering unlabeled images, as a fundamental and classic machine learning problem,…

Computer Vision and Pattern Recognition · Computer Science 2024-04-29 Tianzhe Chu , Shengbang Tong , Tianjiao Ding , Xili Dai , Benjamin David Haeffele , René Vidal , Yi Ma

We study the large sample behavior of a convex clustering framework, which minimizes the sample within cluster sum of squares under an~$\ell_1$ fusion constraint on the cluster centroids. This recently proposed approach has been gaining in…

Methodology · Statistics 2016-12-30 Peter Radchenko , Gourab Mukherjee

High-dimensional clustering analysis is a challenging problem in statistics and machine learning, with broad applications such as the analysis of microarray data and RNA-seq data. In this paper, we propose a new clustering procedure called…

Methodology · Statistics 2022-10-31 Tianqi Liu , Yu Lu , Biqing Zhu , Hongyu Zhao

In biological and medical research, scientists now routinely acquire microscopy images of hundreds of morphologically heterogeneous organoids and are then faced with the task of finding patterns in the image collection, i.e., subsets of…

Computer Vision and Pattern Recognition · Computer Science 2024-03-21 Jannik Presberger , Rashmiparvathi Keshara , David Stein , Yung Hae Kim , Anne Grapin-Botton , Bjoern Andres

Estimating the number of clusters (K) is a critical and often difficult task in cluster analysis. Many methods have been proposed to estimate K, including some top performers using resampling approach. When performing cluster analysis in…

Methodology · Statistics 2019-09-05 Yujia Li , Xiangrui Zeng , Chien-Wei Lin , George Tseng

The literature on clustering for continuous data is rich and wide; differently, that one developed for categorical data is still limited. In some cases, the problem is made more difficult by the presence of noise variables/dimensions that…

Methodology · Statistics 2015-04-14 Monia Ranalli , Roberto Rocci

In many applications where collecting data is expensive, for example neuroscience or medical imaging, the sample size is typically small compared to the feature dimension. It is challenging in this setting to train expressive, non-linear…

Machine Learning · Computer Science 2019-04-23 Sergul Aydore , Bertrand Thirion , Gael Varoquaux

Clustering high-dimensional datasets is hard because interpoint distances become less informative in high-dimensional spaces. We present a clustering algorithm that performs nonlinear dimensionality reduction and clustering jointly. The…

Machine Learning · Computer Science 2018-03-06 Sohil Atul Shah , Vladlen Koltun

Large high-dimensional datasets are becoming more and more popular in an increasing number of research areas. Processing the high dimensional data incurs a high computational cost and is inherently inefficient since many of the values that…

Computer Vision and Pattern Recognition · Computer Science 2013-05-01 Alon Schclar

Robotic and animal mapping systems share many of the same objectives and challenges, but differ in one key aspect: where much of the research in robotic mapping has focused on solving the data association problem, the grid cell neurons…

Computer Vision and Pattern Recognition · Computer Science 2018-10-24 Huu Le , Michael Milford
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