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 Clustering


Fast Local Search Algorithms for Clustering with Adaptive Sampling and Bandit Strategies

Neural Information Processing Systems

Local search is a powerful clustering technique that provides high-quality solutions with theoretical guarantees. With distance-based sampling strategies, local search methods can achieve constant approximations for clustering with linear running time in data size. Despite their effectiveness, existing algorithms still face scalability issues as they require scanning the entire dataset for iterative center swaps. This typically leads to an O(ndk) running time, where n is the data size, d is the dimension, k is the number of clusters. To further improve the efficiency of local search algorithms, we propose new methods based on adaptive sampling and bandit strategies.


Deep Taxonomic Networks for Unsupervised Hierarchical Prototype Discovery

Neural Information Processing Systems

Inspired by the human ability to learn and organize knowledge into hierarchical taxonomies with prototypes, this paper addresses key limitations in current deep hierarchical clustering methods. Existing methods often tie the structure to the number of classes and underutilize the rich prototype information available at intermediate hierarchical levels. We introduce deep taxonomic networks, a novel deep latent variable approach designed to bridge these gaps. Our method optimizes a large latent taxonomic hierarchy, specifically a complete binary tree structured mixture-of-Gaussian prior within a variational inference framework, to automatically discover taxonomic structures and associated prototype clusters directly from unlabeled data without assuming true label sizes. We analytically show that optimizing the ELBO of our method encourages the discovery of hierarchical relationships among prototypes. Empirically, our learned models demonstrate strong hierarchical clustering performance, outperforming baselines across diverse image classification datasets using our novel evaluation mechanism that leverages prototype clusters discovered at all hierarchical levels. Qualitative results further reveal that deep taxonomic networks discover rich and interpretable hierarchical taxonomies, capturing both coarse-grained semantic categories and fine-grained visual distinctions.


Central Description Length (CDL) Clustering Validation Index

arXiv.org Machine Learning

Selecting a clustering algorithm and its hyperparameters without labels is a common difficulty in engineering machine learning pipelines that work with unsupervised analysis of sensor, image, or process data. Clustering validation indices (CVIs) provide internal scores for ranking candidate clusterings, but most popular CVIs are built from Euclidean compactness and separation terms and so tend to favour compact, convex partitions. Their performance is known to degrade on non convex, irregular, or variable density data, where kernel transformations or alternative distance measures are typically used at the cost of additional tuning and computation. This paper introduces the Central Description Length (CDL) clustering validation index. CDL uses the observed within cluster compactness, the estimated cluster centers, and the estimated cluster covariances to compute a probabilistic upper bound on the description length associated with the unobservable true cluster centers. The bound condenses intra cluster compactness and centroid displacement into a single computable quantity and is evaluated on the partition produced by any clustering algorithm. The implementation uses only observable quantities (the data, the partition, the estimated centers, and the estimated covariances) and does not use ground truth labels. On synthetic benchmarks with non convex and arbitrary shape clusters, CDL-CVI selected the reference number of clusters more often and reached higher Adjusted Rand Index (ARI) values than the conventional CVIs we tested, without an additional kernel preprocessing stage. On image benchmarks (MNIST, CIFAR-10, STL-10) clustered from frozen unsupervised embeddings, CDL-CVI returned cluster numbers close to the reference class counts across K-means, DBSCAN, and spectral clustering in the reported trials. We also discuss limitations of the approach, in particular its dependence on covariance estimation, the chosen distance metric, and the input representation. 1 Introduction Many engineering machine learning pipelines rely on the clustering of unlabeled measurements: fault diagnosis from vibration and acoustic signals, sensor state discovery in industrial processes, condition monitoring of mechanical and electrical systems, materials characterization, segmentation of images and signals, and exploratory grouping of process variables.


Performance Analysis of Spectral Clustering on Compressed, Incomplete and Inaccurate Measurements

arXiv.org Machine Learning

Spectral clustering is a tool for extracting meaningful information from data by grouping similar objectsDtogether [1]. The method uses the eigenvector of an adjacency matrix for embedding the data into a space that captures the underlying group structure [2]. High-dimensional signals, magnetic resonance images, and hyperspectral images can be costly to acquire; even simple direct comparisons could be infeasible among such data sets. Our work shows that the meaningful organization extracted from spectral clustering is preserved under the perturbation from making compressed, incomplete and inaccurate measurements. Using bounds on the perturbation of eigenvectors, we establish error bounds of the spectral embedding when matrix completion and compressed sensing measurements are used. Given some error Nǫ in the entries of an affinity matrix A RN N, we show that the space spanned by the first k eigenvector are all within O(Nǫ) of the span of the unperturbed eigenvectors. We prove that the perturbed spectral coordinates are within O(Nǫ)of a unitary transform of the unperturbed coordinates and can give k-means cluster assignments within O(Nǫ) of the unperturbed case. This analysis holds true when the error perturbation in the entries of an affinity matrix |A(i,j) A (i,j)| ǫ is caused from making compressed arXiv:1011.0997v1


A new completely parameter-free clustering algorithm for unsupervised classification of BATSE gamma-ray bursts

arXiv.org Machine Learning

Cluster analysis is a widely applied machine learning technique to understand the existing patterns in the population of gamma-ray bursts (GRBs), in order to explore their physical sources. In the present scenario, the number of clusters corresponding to differentiable groups is still under conflict, in spite of numerous attempts with the state-of-the-art clustering procedures. This crucial unknown parameter needs to be evaluated, either directly or indirectly in terms of other tuning parameters, to produce the clusters in GRBs through implementation of an appropriate clustering algorithm. While most of the applied algorithms reached two physically explained groups of merger and collapsar predominated by the short and long bursts respectively, other statistical approaches violated this binary partition. However, physical establishment of any additional cluster(s) is not yet confirmed. Therefore, we propose a new algorithm, from a different stream of clustering referred to as `completely parameter-free', which carries out the classification of GRBs in a manner that has not been tried so far. It indicates two main groups, of short and long duration bursts from the BATSE sample, compatible with the merger-collapsar theory.


Bridging Maximum Likelihood and Optimal Transport for Efficient Inference and Model Selection in Stochastic Block Models

arXiv.org Machine Learning

We study inference in stochastic block models (SBMs) through the lens of optimal transport (OT). We first establish that maximum likelihood variational inference (MLVI) can be interpreted as a semi-relaxed Gromov-Wasserstein (srGW) projection with entropic regularization. While this formulation yields accurate clustering, the entropic regularization prevents transport plans to be sparse, hindering intrinsic model selection. Consequently, we investigate unregularized srGW estimators, and prove that they consistently recover both the SBM connectivity matrix and latent cluster assignments in the asymptotic regime. However, this asymptotic property does not translate into reliable model selection in finite samples, and calls for additional mechanisms to promote sparsity in the inferred cluster proportions. We empirically show that such a regularized formulation yields estimators that simultaneously recover model parameters and select the number of clusters in a single optimization problem, thereby avoiding costly grid search or heuristic model selection procedures.


Detecting Metastable Basins in High Dimensions via Marginal Trajectory Distribution Discrimination

arXiv.org Machine Learning

We study the problem of identifying dynamically distinct basins of attraction in high dimensional time-homogeneous Markov processes using only trajectory sampling. This problem is fundamental in the analysis of metastable dynamical systems, where the process rapidly mixes within basins while transitions between basins occur rarely on the timescale of interest, or even when the state space is reducible. Existing approaches typically rely on spatial discretization or spectral analysis of estimated transition operators, which can become unreliable in high dimensional settings or when the underlying basin geometry is highly nonlinear. We propose a discriminative approach to basin identification based on marginal trajectory distribution comparison. We prove a simple risk separation result: if two initial states belong to the same basin, the Bayes-optimal classifier distinguishing their marginal trajectory distributions achieves risk close to 1/2, whereas if they lie in distinct basins, the optimal risk is close to zero. This observation reduces basin detection to a two-sample discrimination problem between marginal trajectory distributions. Motivated by this principle, we develop a neural algorithm that receives a set of candidate basin representatives and iteratively merges them by estimating classification risk with a neural network that approximates the Bayes classifier. We evaluate the method on various metastable systems. These include synthetic systems constructed by embedding low-dimensional dynamics into high dimensional noisy ambient spaces. In these settings, standard spectral and clustering-based methods often fail, while our approach accurately recovers the underlying basin structure. These results display a shortcoming of existing methods and highlight trajectory discrimination as an effective tool for identifying dynamical basins in high dimensional stochastic systems.


Clustering based on Stochastic Dominance with application for risk averters and risk seekers

arXiv.org Machine Learning

Stock clustering algorithms play a pivotal role in quantitative finance and the asset management industry, serving as a core mechanism for understanding market complexity and conducting asset preselection. Their intrinsic value lies in enabling investors to identify the true underlying structure of the stock market, thereby categorizing stocks with similar return characteristics or risk profiles into distinct groups. This data-driven market segmentation not only significantly reduces the computational dimensionality involved in portfolio construction but also provides a solid foundation for formulating differentiated investment strategies. A review of existing literature reveals that scholars both domestic and international have achieved fruitful results in stock clustering. Traditional clustering research predominantly employs classic machine learning algorithms: Xiaojun (2019) and Wu et al. (2022) utilized the K-means algorithm for stock partitioning; Huang et al. (2010) and Lu et al. (2020) explored the sectoral structures of the SSE 50 Index and other markets based on Agglomerative Hierarchical Clustering (AHC) and Spectral Clustering; Korzeniewski (2018) further introduced the Partitioning Around Medoids (PAM) algorithm to construct portfolios with enhanced risk resistance. In recent years, with the advancement of deep learning, L ucio and Caiado (2022) and Siregar and Yosia (2024) have attempted to incorporate time-series models (such as TGARCH) or specific market features (e.g., Indonesian stock data) into clustering frameworks. However, despite their respective merits in capturing market trends, these methods share a common limitation: traditional stock clustering approaches predominantly rely exclusively on stock-specific information (e.g., price, volatility, or financial metrics), neglecting the heterogeneity of market participants--namely, the "investors". In reality, investors are typically categorized into three distinct types based on their risk preferences: risk-averse, risk-seeking, and risk-neutral. Divergent risk attitudes inevitably lead to fundamentally different asset selection logic.


Affinity Graph Connectivity in Convex Clustering

arXiv.org Machine Learning

We generalize finite-sample bounds for convex clustering to the setting where affinity weights appearing in the objective correspond to a general connected graph. These bounds and their analysis lead to a better understanding of clustering behavior under various implied connectivity structures behind the data and to new rates of convergence for centroid recovery. The new theoretical framework is based on random walks, which allow application of concentration inequalities related to random graph models, and formalizes the relationship between the clustering performance and the connectivity of the graph structures. Through the form of the bound and empirical results, we argue proper tuning of hyperparameters to convex clustering problems should also include tuning of input affinity weights.


Efficient Benchmarking Is Just Feature Selection and Multiple Regression

arXiv.org Machine Learning

Efficient benchmarking techniques aim to lower the computational cost of evaluating LLMs by predicting full benchmark scores using only a subset of a benchmark's questions. By reframing this problem as an instance of multiple regression with feature selection, we find that existing efficient benchmarking methods can be greatly improved by simply using kernel ridge regression at the prediction stage. Additionally, using an information-theoretic feature-selection algorithm called minimum redundancy maximum relevance (mRMR), we can further improve upon these methods by selecting question subsets that will be maximally useful for prediction. Except in very data-poor settings, these approaches consistently achieve smaller prediction errors (in both MAE and RMSE), and greater ranking correlation between predicted and true scores (in both Spearman $ρ$ and Kendall $τ$) across a range of benchmarks using both binary and continuous metrics. Furthermore, mRMR subsampling is much faster than competitor methods (which often involve fitting probabilistic models or running clustering algorithms), and is more likely to select the same questions under different random seeds or training data splits. Tutorial code can be found at https://github.com/sambowyer/mrmr_eval .