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The combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of molecular systems with increasing complexity. While the…

Computational Physics · Physics 2024-05-29 R. Gregor Weiß , Benjamin Ries , Shuzhe Wang , Sereina Riniker

We examine methods for clustering in high dimensions. In the first part of the paper, we perform an experimental comparison between three batch clustering algorithms: the Expectation-Maximization (EM) algorithm, a winner take all version of…

Machine Learning · Computer Science 2015-05-19 Marina Meila , David Heckerman

We propose the DPSM method, a density-based node clustering approach that automatically determines the number of clusters and can be applied in both data space and graph space. Unlike traditional density-based clustering methods, which…

Machine Learning · Computer Science 2024-11-05 Feiping Nie , Yitao Song , Jingjing Xue , Rong Wang , Xuelong Li

From neuroscience and genomics to systems biology and ecology, researchers rely on clustering similarity data to uncover modular structure. Yet widely used clustering methods, such as hierarchical clustering, k-means, and WGCNA, lack…

Machine Learning · Statistics 2025-10-20 Magnus Neuman , Jelena Smiljanić , Martin Rosvall

Clustering algorithms remain valuable tools for grouping and summarizing the most important aspects of data. Example areas where this is the case include image segmentation, dimension reduction, signals analysis, model order reduction,…

Numerical Analysis · Mathematics 2024-12-24 Guy B. Oldaker , Maria Emelianenko

The paper presents a novel approach for unsupervised techniques in the field of clustering. A new method is proposed to enhance existing literature models using the proper Bayesian bootstrap to improve results in terms of robustness and…

Machine Learning · Statistics 2024-09-16 Federico Maria Quetti , Silvia Figini , Elena ballante

A limitation of many clustering algorithms is the requirement to tune adjustable parameters for each application or even for each dataset. Some techniques require an \emph{a priori} estimate of the number of clusters while density-based…

Methodology · Statistics 2016-05-20 Jeremy F. Magland , Alex H. Barnett

Spectral clustering is one of the most prominent clustering approaches. The distance-based similarity is the most widely used method for spectral clustering. However, people have already noticed that this is not suitable for multi-scale…

Machine Learning · Computer Science 2020-09-11 Hengrui Wang , Yubo Zhang , Mingzhi Chen , Tong Yang

We study the problem of clustering a set of items from binary user feedback. Such a problem arises in crowdsourcing platforms solving large-scale labeling tasks with minimal effort put on the users. For example, in some of the recent…

Machine Learning · Statistics 2024-12-20 Kaito Ariu , Jungseul Ok , Alexandre Proutiere , Se-Young Yun

Bayesian nonparametrics are a class of probabilistic models in which the model size is inferred from data. A recently developed methodology in this field is small-variance asymptotic analysis, a mathematical technique for deriving learning…

Machine Learning · Statistics 2017-07-27 Trevor Campbell , Brian Kulis , Jonathan How

Graph clustering involves the task of dividing nodes into clusters, so that the edge density is higher within clusters as opposed to across clusters. A natural, classic and popular statistical setting for evaluating solutions to this…

Machine Learning · Statistics 2016-11-17 Yudong Chen , Sujay Sanghavi , Huan Xu

Graph clustering is a fundamental and challenging task in the field of graph mining where the objective is to group the nodes into clusters taking into consideration the topology of the graph. It has several applications in diverse domains…

Machine Learning · Computer Science 2023-12-21 Aritra Bhowmick , Mert Kosan , Zexi Huang , Ambuj Singh , Sourav Medya

A novel formulation of the clustering problem is introduced in which the task is expressed as an estimation problem, where the object to be estimated is a function which maps a point to its distribution of cluster membership. Unlike…

Machine Learning · Computer Science 2025-10-14 David P. Hofmeyr

In machine learning and data mining, Cluster analysis is one of the most widely used unsupervised learning technique. Philosophy of this algorithm is to find similar data items and group them together based on any distance function in…

Machine Learning · Statistics 2018-10-09 Kumarjit Pathak , Jitin Kapila

Tensor factorizations are computationally hard problems, and in particular, are often significantly harder than their matrix counterparts. In case of Boolean tensor factorizations -- where the input tensor and all the factors are required…

Numerical Analysis · Computer Science 2016-09-19 Saskia Metzler , Pauli Miettinen

We develop an iterative subsampling approach to improve the computational efficiency of our previous work on solution path clustering (SPC). The SPC method achieves clustering by concave regularization on the pairwise distances between…

Methodology · Statistics 2016-09-16 Yuliya Marchetti , Qing Zhou

Microarray techniques are widely used in Gene expression analysis. These techniques are based on discovering submatrices of genes that share similar expression patterns across a set of experimental conditions with coherence constraint.…

Quantitative Methods · Quantitative Biology 2020-01-27 Bilal Taher , Muhammad. H Fares , Saeed Jalili

A novel and intuitive nearest neighbours based clustering algorithm is introduced, in which a cluster is defined in terms of an equilibrium condition which balances its size and cohesiveness. The formulation of the equilibrium condition…

Machine Learning · Computer Science 2025-03-31 David P. Hofmeyr

Clustering high-dimensional data is a critical challenge in machine learning due to the curse of dimensionality and the presence of noise. Traditional clustering algorithms often fail to capture the intrinsic structures in such data. This…

Machine Learning · Computer Science 2025-03-21 Joanikij Chulev , Angela Mladenovska

This paper aims to investigate the effectiveness of the recently proposed Boosted Difference of Convex functions Algorithm (BDCA) when applied to clustering with constraints and set clustering with constraints problems. This is the first…

Optimization and Control · Mathematics 2023-10-24 Tuyen Tran , Kate Figenschou , Phan Tu Vuong