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 Clustering


Nested Atoms Model with Application to Clustering Big Population-Scale Single-Cell Data

arXiv.org Machine Learning

We consider the problem of clustering nested or hierarchical data, where observations are grouped and there are both group-level and observation-level variables. In our motivating OneK1K dataset, observations consist of single-cell RNA-sequencing (scRNA-seq) data from 982 individuals (groups), totaling 1.27 million cells (observations), along with individual-specific genotype data. This type of data would enable the identification of cell types and the investigation of how genetic variations among individuals influence differences in cell-type profiles. Our goal, therefore, is to jointly cluster cells and individuals to capture the heterogeneity across both levels using cell-specific gene expressions as well as individual-specific genotypes. However, existing grouped clustering methods do not incorporate group-level variables, thereby limiting their ability to capture the heterogeneity of genotypes in our motivating application. To address this, we propose the Nested Atoms Model (NAM), a new Bayesian nonparametric approach that enables the desired two-layered clustering, accounting for both group-level and observation-level variables. To scale NAM for high-dimensional data, we develop a fast variational Bayesian inference algorithm. Simulations show that NAM outperforms existing methods that ignore group-level variables. Applied to the OneK1K dataset, NAM identifies clusters of genetically similar individuals with homogeneous cell-type profiles. The resulting cell clusters align with known immune cell types based on differential gene expression, underscoring the ability of NAM to capture nested heterogeneity and provide biologically meaningful insights.


The Condition-Number Principle for Prototype Clustering

arXiv.org Machine Learning

We develop a geometric framework that links objective accuracy to structural recovery in prototype-based clustering. The analysis is algorithm-agnostic and applies to a broad class of admissible loss functions. We define a clustering condition number that compares within-cluster scale to the minimum loss increase required to move a point across a cluster boundary. When this quantity is small, any solution with a small suboptimality gap must also have a small misclassification error relative to a benchmark partition. The framework also clarifies a fundamental trade-off between robustness and sensitivity to cluster imbalance, leading to sharp phase transitions for exact recovery under different objectives. The guarantees are deterministic and non-asymptotic, and they separate the role of algorithmic accuracy from the intrinsic geometric difficulty of the instance. We further show that errors concentrate near cluster boundaries and that sufficiently deep cluster cores are recovered exactly under strengthened local margins. Together, these results provide a geometric principle for interpreting low objective values as reliable evidence of meaningful clustering structure.


Lumbermark: Resistant Clustering by Chopping Up Mutual Reachability Minimum Spanning Trees

arXiv.org Machine Learning

We introduce Lumbermark, a robust divisive clustering algorithm capable of detecting clusters of varying sizes, densities, and shapes. Lumbermark iteratively chops off large limbs connected by protruding segments of a dataset's mutual reachability minimum spanning tree. The use of mutual reachability distances smoothens the data distribution and decreases the influence of low-density objects, such as noise points between clusters or outliers at their peripheries. The algorithm can be viewed as an alternative to HDBSCAN that produces partitions with user-specified sizes. A fast, easy-to-use implementation of the new method is available in the open-source 'lumbermark' package for Python and R. We show that Lumbermark performs well on benchmark data and hope it will prove useful to data scientists and practitioners across different fields.


A Data-Informed Variational Clustering Framework for Noisy High-Dimensional Data

arXiv.org Machine Learning

Clustering in high-dimensional settings with severe feature noise remains challenging, especially when only a small subset of dimensions is informative and the final number of clusters is not specified in advance. In such regimes, partition recovery, feature relevance learning, and structural adaptation are tightly coupled, and standard likelihood-based methods can become unstable or overly sensitive to noisy dimensions. We propose DIVI, a data-informed variational clustering framework that combines global feature gating with split-based adaptive structure growth. DIVI uses informative prior initialization to stabilize optimization, learns feature relevance in a differentiable manner, and expands model complexity only when local diagnostics indicate underfit. Beyond clustering performance, we also examine runtime scalability and parameter sensitivity in order to clarify the computational and practical behavior of the framework. Empirically, we find that DIVI performs competitively under severe feature noise, remains computationally feasible, and yields interpretable feature-gating behavior, while also exhibiting conservative growth and identifiable failure regimes in challenging settings. Overall, DIVI is best viewed as a practical variational clustering framework for noisy high-dimensional data rather than as a fully Bayesian generative solution.


Individual-heterogeneous sub-Gaussian Mixture Models

arXiv.org Machine Learning

The classical Gaussian mixture model assumes homogeneity within clusters, an assumption that often fails in real-world data where observations naturally exhibit varying scales or intensities. To address this, we introduce the individual-heterogeneous sub-Gaussian mixture model, a flexible framework that assigns each observation its own heterogeneity parameter, thereby explicitly capturing the heterogeneity inherent in practical applications. Built upon this model, we propose an efficient spectral method that provably achieves exact recovery of the true cluster labels under mild separation conditions, even in high-dimensional settings where the number of features far exceeds the number of samples. Numerical experiments on both synthetic and real data demonstrate that our method consistently outperforms existing clustering algorithms, including those designed for classical Gaussian mixture models.


A Novel Theoretical Analysis for Clustering Heteroscedastic Gaussian Data without Knowledge of the Number of Clusters

arXiv.org Machine Learning

This paper addresses the problem of clustering measurement vectors that are heteroscedastic in that they can have different covariance matrices. From the assumption that the measurement vectors within a given cluster are Gaussian distributed with possibly different and unknown covariant matrices around the cluster centroid, we introduce a novel cost function to estimate the centroids. The zeros of the gradient of this cost function turn out to be the fixed-points of a certain function. As such, the approach generalizes the methodology employed to derive the existing Mean-Shift algorithm. But as a main and novel theoretical result compared to Mean-Shift, this paper shows that the sole fixed-points of the identified function tend to be the cluster centroids if both the number of measurements per cluster and the distances between centroids are large enough. As a second contribution, this paper introduces the Wald kernel for clustering. This kernel is defined as the p-value of the Wald hypothesis test for testing the mean of a Gaussian. As such, the Wald kernel measures the plausibility that a measurement vector belongs to a given cluster and it scales better with the dimension of the measurement vectors than the usual Gaussian kernel. Finally, the proposed theoretical framework allows us to derive a new clustering algorithm called CENTRE-X that works by estimating the fixed-points of the identified function. As Mean-Shift, CENTRE-X requires no prior knowledge of the number of clusters. It relies on a Wald hypothesis test to significantly reduce the number of fixed points to calculate compared to the Mean-Shift algorithm, thus resulting in a clear gain in complexity. Simulation results on synthetic and real data sets show that CENTRE-X has comparable or better performance than standard clustering algorithms K-means and Mean-Shift, even when the covariance matrices are not perfectly known.


On the Optimal Number of Grids for Differentially Private Non-Interactive $K$-Means Clustering

arXiv.org Machine Learning

Differentially private $K$-means clustering enables releasing cluster centers derived from a dataset while protecting the privacy of the individuals. Non-interactive clustering techniques based on privatized histograms are attractive because the released data synopsis can be reused for other downstream tasks without additional privacy loss. The choice of the number of grids for discretizing the data points is crucial, as it directly controls the quantization bias and the amount of noise injected to preserve privacy. The widely adopted strategy selects a grid size that is independent of the number of clusters and also relies on empirical tuning. In this work, we revisit this choice and propose a refined grid-size selection rule derived by minimizing an upper bound on the expected deviation in the K-means objective function, leading to a more principled discretization strategy for non-interactive private clustering. Compared to prior work, our grid resolution differs both in its dependence on the number of clusters and in the scaling with dataset size and privacy budget. Extensive numerical results elucidate that the proposed strategy results in accurate clustering compared to the state-of-the-art techniques, even under tight privacy budgets.


Distributed Gradient Clustering: Convergence and the Effect of Initialization

arXiv.org Machine Learning

We study the effects of center initialization on the performance of a family of distributed gradient-based clustering algorithms introduced in [1], that work over connected networks of users. In the considered scenario, each user contains a local dataset and communicates only with its immediate neighbours, with the aim of finding a global clustering of the joint data. We perform extensive numerical experiments, evaluating the effects of center initialization on the performance of our family of methods, demonstrating that our methods are more resilient to the effects of initialization, compared to centralized gradient clustering [2]. Next, inspired by the $K$-means++ initialization [3], we propose a novel distributed center initialization scheme, which is shown to improve the performance of our methods, compared to the baseline random initialization.


A Mean Field Games Perspective on Evolutionary Clustering

arXiv.org Machine Learning

We propose a control-theoretic framework for evolutionary clustering based on Mean Field Games (MFG). Moving beyond static or heuristic approaches, we formulate the problem as a population dynamics game governed by a coupled Hamilton-Jacobi-Bellman and Fokker-Planck system. Driven by a variational cost functional rather than predefined statistical shapes, this continuous-time formulation provides a flexible basis for non-parametric cluster evolution. To validate the framework, we analyze the setting of time-dependent Gaussian mixtures, showing that the MFG dynamics recover the trajectories of the classical Expectation-Maximization (EM) algorithm while ensuring mass conservation. Furthermore, we introduce time-averaged log-likelihood functionals to regularize temporal fluctuations. Numerical experiments illustrate the stability of our approach and suggest a path toward more general non-parametric clustering applications where traditional EM methods may face limitations.


Statistical Testing Framework for Clustering Pipelines by Selective Inference

arXiv.org Machine Learning

A data analysis pipeline is a structured sequence of steps that transforms raw data into meaningful insights by integrating multiple analysis algorithms. In many practical applications, analytical findings are obtained only after data pass through several data-dependent procedures within such pipelines. In this study, we address the problem of quantifying the statistical reliability of results produced by data analysis pipelines. As a proof of concept, we focus on clustering pipelines that identify cluster structures from complex and heterogeneous data through procedures such as outlier detection, feature selection, and clustering. We propose a novel statistical testing framework to assess the significance of clustering results obtained through these pipelines. Our framework, based on selective inference, enables the systematic construction of valid statistical tests for clustering pipelines composed of predefined components. We prove that the proposed test controls the type I error rate at any nominal level and demonstrate its validity and effectiveness through experiments on synthetic and real datasets.