K-Means

Diagnostic errors and mislabeling are common in biomedicine, which compromise the reliability of predictive models and data-driven outcomes. Stratifying unlabeled biomedical data based on complex relationships between features eliminates the need for data labels and overcomes the limitations of supervised learning. Traditional clustering methods assume restrictive data distributions, making them suboptimal for capturing complex dependencies in high-dimensional biomedical data. This paper introduces a novel cluster-friendly data presentation framework that integrates the non-Gaussian and non-linear feature dependence of copula models with an ensemble of causal structure discovery (CSD) methods based on Directed Acyclic Graphs (DAGs). While copulas model flexible multivariate distributions by relaxing assumptions related to multivariate normality, linear dependence, and symmetric relationships, an ensemble of DAG-based CSD methods identifies stable causal relationships between features. When clustered using K-means, the new data representation obtained by the proposed copula-adapted DAG (CopDAG) ranks first among the 12 methods in normalized clustering accuracy and adjusted Rand index across 16 biomedical datasets. Our CopDAG method predicts ground-truth class labels directly from feature relationships without data annotations and supervised learning, while also providing cluster visualizations and explainable causal structures of the biomedical data features.

Fairness in clustering has attracted sustained research interest, motivated by the need to ensure equitable representation of protected groups in machine learning applications. We study fair $k$-means clustering in Euclidean space, where the proportion of each protected group in every cluster must lie within specified lower and upper bounds. These constraints make it challenging to determine both cluster centers and point assignments. We propose an approximation algorithm that combines a linear programming relaxation with geometric transformations of the input to construct candidate center sets. Given a $ρ$-approximate algorithm for weighted $k$-means and any $ε>0$, our algorithm returns a fractional solution whose cost is at most $1+(3-1/Γ)ρ+O(ε)$ times the optimal integral fair cost, where $Γ\approx6.357$ is an upper bound on the integrality gap of the standard Euclidean $k$-means LP. With a PTAS as the subroutine, the approximation ratio becomes $3.8427+O(ε)$, improving the previous factor of $5+O(ε)$ to below $4$. The solution satisfies all fairness constraints exactly and can be rounded to an integral assignment with a bounded additive violation of fairness and no increase in cost. The same approximation guarantee extends to the $k$-sparse Wasserstein barycenter problem.

Time series data is very common in many real-world applications and in numerous domains, with increasing interest for automated information extraction using machine learning. One of these subfields is time series clustering, which consists in identifying clusters among a set of time series in an unsupervised fashion. Most time series clustering algorithms suffer from the same balancing act: they trade clustering performance for faster runtimes or vice versa. We present a novel time series clustering algorithm that we call CLUES-WEASEL, which stands for CLustering with the UnsupervisEd Second version of Word ExtrAction for time SEries cLassification. CLUES-WEASEL extracts features using the unsupervised version of the transformation step of WEASEL 2.0, which is a time series classification algorithm, then reduces these features using principal component analysis, and finally performs clustering with the $k$-means algorithm using these reduced extracted features. Through extensive experiments, we prove that CLUES-WEASEL is significantly better than any other existing time series clustering algorithm while being (much) faster than any state-of-the-art one. We also show that the architecture of CLUES-WEASEL can work well with other time series feature extraction algorithms. Our findings highlight the relevance of CLUES-WEASEL for time series clustering.

This paper introduces the Sierpiński-Knopp (SK) Wasserstein distance, a fast metric between persistence diagrams. The SK-Wasserstein distance, denoted $d_{\mathrm{SK}}$, maps diagram points and their diagonal projections to the unit interval via the Sierpiński-Knopp space-filling curve on the upper diagonal triangle. The encoded point sets are then efficiently matched via one-dimensional optimal assignment, in $O(N\log N)$ steps, yielding an explicit diagonal-aware point assignment between the two input persistence diagrams. We show that the SK-Wasserstein distance controls the classical $2$-Wasserstein distance between diagrams, admits an explicit isometric embedding into a Hilbert space, and induces a positive-definite Gaussian kernel, making the resulting geometry directly compatible with Euclidean and kernel-based learning methods. A tighter surrogate dissimilarity, noted $W_Γ$, is also introduced based on the point assignments along the curve. Experiments on 12 scientific collections comprising 227 diagrams show median per-collection speedup of $d_{\mathrm{SK}}$ over state-of-the-art approximations of $W_2$ is $626\times$, while the aggregate speedup over the full benchmark is $2100\times$. Average-linkage partitions obtained from $d_{\mathrm{SK}}$ and $W_Γ$ each exactly match the corresponding $W_2$ partition on 8 of the 12 collections. Hilbert $k$-means and Gaussian spectral clustering, both based on $d_{\mathrm{SK}}$, achieve mean adjusted Rand indices (ARI) of $0.756$ and $0.800$, respectively, with respect to the benchmark reference partitions, compared to $0.750$ obtained by average linkage on $W_2$. The Gaussian $d_{\mathrm{SK}}$ kernel supports other kernel-based analysis tasks, as illustrated by its use for contiguous segmentation of ordered diagram collections in our experiments.

Multiple kernel $k$-means integrates complementary nonlinear similarities by learning a combination of base kernels. Its pointwise optimization, however, is sensitive to noisy and boundary samples and repeatedly operates on sample-scale kernel matrices. Granular-ball representations organize local sample groups into mesoscopic units, but granular balls generated once in the input space may be inconsistent with the fused-kernel geometry that evolves during multiple kernel learning. We propose dynamic kernel-space granular-ball multiple kernel $k$-means (DK-GBMKKM). The method generates granular balls in the current fused kernel space and alternates kernel-weight learning with granular-ball membership updates, allowing the representation to adapt to changes in the fused-kernel geometry. A sample-size-weighted granular-ball kernel is further constructed to preserve the contributions of balls of different sizes, and its positive semidefiniteness and related equivalence properties are established. Experiments on 12 public datasets demonstrate the strong overall clustering performance of DK-GBMKKM. The code has been open-sourced for reproducibility: https://github.com/lianxiaoyu724/DK-GBMKKM.

Semantic identifiers (SIDs) represent entities as hierarchical token sequences for generative retrieval and recommendation. Residual-quantization tokenizers construct these sequences by selecting a codeword at each level and passing a residual to the next. We view this process as progressive commonality removal: each token captures a component shared within its group, while later tokens should model the remaining differences. This view reveals three limitations: a corpus-wide shared component can consume first-level capacity, hard assignment ignores graded similarities to nearby codewords, and full-codeword subtraction can leave variation along the selected-codeword direction in the next residual. We therefore develop our solution in the post-hoc setting, where residual construction is not constrained by input reconstruction. Specifically, we propose PRQ-KMeans, which removes the global-mean component, refines centroids with Top-k similarity-weighted updates, and replaces full-codeword subtraction with a projection residual that removes each representation's selected-centroid component. Experiments on a large-scale industrial search dataset and four public recommendation benchmarks show that PRQ-KMeans achieves the strongest overall performance among the evaluated tokenizers, including gains of up to 7.4% in HitRate and 11.8% in MRR on the industrial dataset.

Classification of edible oils in processed foods is important for food quality, fraud prevention, and regulatory compliance. This study develops a Mutually Exclusive, Collectively Exhaustive framework integrating spectral organization, interpretable classification, Physics-Informed Artificial Intelligence (PI-AI), and Frugal AI-based feature reduction. Five edible oils were analyzed in pure form and within a fried-potato-chip matrix using t-SNE, K-means clustering, Decision Trees, and Non-Negative Least Squares (NNLS)-based spectral decomposition. Unsupervised analyses showed stronger class organization and separability in pure oils, while food-matrix effects caused substantial spectral overlap. Decision Trees achieved 100% classification accuracy for pure oils using only four Raman variables from 1866 spectral features. These variables represented only 0.21% of the available spectral information while retaining perfect test-set performance. Two variables associated with lipid unsaturation (about 1650 cm-1) and hydrocarbon-chain organization (about 1127 cm-1) remained important after NNLS matrix correction. Their combined contribution increased from 50% in pure oils to about 62% and 89% in paper-subtracted and paper-plus-potato-subtracted datasets, respectively. NNLS-based PI-AI improved food-matrix classification by separating oil signatures from paper and potato contributions. Optimized post-pruned models achieved nearly 80% test accuracy using only five and four Raman variables, respectively. The four-feature representation reduced the data footprint by 99.44% without loss of accuracy. These findings demonstrate that Raman-based oil identification can use compact, physically meaningful, and interpretable spectral representations, supporting Frugal AI, Edge AI, portable sensing, and embedded food-quality monitoring.

The study presents a systematic machine learning (ML) study of 6G-IoT beamforming optimization (6GBO) using supervised and unsupervised approaches. We compared the predictive power of network, environmental, device, and vision feature groups for 6GBO. Additionally, it addressed other unsupervised perspectives that can enhance 6GBO, including clustering network scenarios using methods such as K-means, DBSCAN, and hierarchical clustering. Several imbalance-aware experiments revealed that network features possess better prediction power than device, environmental, and vision feature groups, as evidenced by their recall, F1-score and ROC-AUC values. For unsupervised ML exploration (assessed using Elbow, Silhouette score, and Davies-Bouldin Index methods), the results indicate that the deployment environment and type of device primarily influence clustering, rather than mobility-based attributes. Furthermore, the explainability analysis showed that bandwidth, IoT sensors, and mobility possess higher global feature importance across the feature groups. In the future, we would apply deep and reinforcement learning techniques to predict throughput/latency or to optimize rewards determined by performance indicators like SNR enhancement

Clustering is a fundamental class of data analysis techniques with the most important representatives being centroid-based methods like $k$-means. Such methods are strongly connected to quantization problems, which aim to approximate general probability measures with discrete ones. For example, $k$-means corresponds to quantization with respect to the Wasserstein distance. While Wasserstein quantization clusters points within a fixed space, this paper studies Gromov-Wasserstein (GW) quantization, which additionally aims at clustering the ambient geometry of the space. We show existence of solutions to the GW quantization problem and give a characterization that justifies an analogue to the $k$-means algorithm (Lloyd's algorithm) to approximate them numerically. We further calculate the quantization rate for usual Euclidean geometries that are used in the GW context, and relate it to standard Wasserstein quantization rates. Finally, numerical experiments show that GW quantization opens up many modeling possibilities beyond normal clustering methods (e.g., for geodesic distances of 3D shapes or structured pruning of neural networks) and that the introduced algorithm leads to useful numerical solutions with approximation quality often in line with theoretically optimal rates.

The $k$-means++ algorithm is a standard and widely used seeding method for $k$-means clustering, but for a fixed number $k$ of centers its worst-case expected approximation ratio is $Θ(\log k)$. We consider the same algorithm when an adversary first fixes the dataset and some $K$; the number of centers $k$ is then chosen uniformly from $\{K,\ldots,2K-1\}$. We prove that $k$-means++ is an $O(1)$-approximation with constant probability in this budget-smoothed setup.

Lloyd's $K$-means algorithm, also known as naïve $K$-means, is a widely used ad hoc optimization heuristic, designed to minimize the sum of squared errors (SSE) across all $K$-partitions of a dataset via iterative cluster refinement. In this work, we establish a novel connection between Lloyd's algorithm and the Frank-Wolfe (FW) algorithm, a prominent first-order method for projection-free optimization. We demonstrate that Lloyd's algorithm is a special case of FW. Leveraging recent advances in FW methods for concave objectives, we derive a non-asymptotic $\mathcal{O}(1/t)$ convergence rate to a local minimum of the SSE objective. To account for empty clusters, an outcome possible under Lloyd's greedy assignment, we develop an FW variant for semismooth objectives while retaining the same convergence rate that is solely controlled by the initial SSE value. We illustrate our findings with a simulation study for spherical Gaussian mixtures and a real-world image segmentation dataset.

In the Big Data era, the scalability of clustering algorithms constitutes a key challenge. Traditional density-based methods (e.g., DBSCAN) offer robustness to noise and the ability to detect non-linear clusters, yet their quadratic time complexity $O(N^2)$ drastically limits their applicability. Conversely, partitional algorithms (e.g., K-Means), with their linear complexity $O(N)$, impose sphericity on the resulting groups and fail in the presence of outliers. This paper presents K-SCAN -- a novel hybrid algorithm that optimizes this trade-off. The method integrates preliminary vector quantization (stochastic Mini-Batch K-Means) to extract a reduced set of weighted micro-clusters, followed by a subsequent density-based structural analysis. Empirical evaluation on datasets of up to $10^6$ samples confirms the linear computational complexity of the proposed solution. K-SCAN achieves more than a 3-fold speed-up over the hierarchical BIRCH algorithm, avoiding the costly management of tree-based structures. The method precisely identifies non-linear manifolds while maintaining structural stability (Adjusted Rand Index > 0.99), even with noise levels reaching 55% of the data volume. The main limitation of the proposed algorithm, which could not be fully eliminated in the present study, remains its susceptibility to over-smoothing and its difficulty in separating clusters with highly heterogeneous local density. In complex visual spaces, this can lead to the loss of the finest topological details.

In this work, we propose K-SurvMeans, a novel extension of K-Means for clustering survival data. The method explicitly uses the survival outcome in the clustering process to optimize cluster centers, thereby maximizing pairwise survival differences between clusters. The objective function encourages the clusters to be well-separated from the survival perspective. Since the resulting optimization problem is non-differentiable, we employ the Particle Swarm algorithm for the Optimization process. To further improve flexibility and mitigate the curse of dimensionality, we extend the framework to operate in a learned low-dimensional latent space obtained via a dimensionality reduction. This allows the method to capture better-separated clusters and enhance optimization efficiency by reducing the search space. Experiments on multiple publicly available benchmark survival datasets demonstrate that K-SurvMeans consistently yields clusters with improved separation in survival distributions compared to existing deep learning-based survival clustering methods.

Big data clustering remains challenging: the Minimum Sum-of-Squares Clustering (MSSC) problem underlying K-means is NP-hard, and existing methods either reach poor local minima or require prohibitive metaheuristic hybrids. We target arbitrarily tall data: a fixed feature space may contain arbitrarily many, possibly infinitely many, observations, while the algorithm accesses only finite random samples. We propose Big-means++, an algorithm achieving scalability and global-search quality by curating inputs to MSSC optimization on big data. It orchestrates local K-means refinements into a data-native global search for big data clustering. Rather than optimizing the full-data MSSC objective, Big-means++ traverses sample-induced surrogate landscapes. Each sample defines a distinct empirical MSSC approximation with a perturbed local-optimum structure, turning sample-to-sample variation into a global-search mechanism. Unlike Big-means, a flowing-incumbent strategy propagates centroid state across empirical landscapes through K-means refinements on fresh samples without rollback to a best-so-far solution. This increases mobility and favors stable, high-quality configurations across approximations of the full-data structure. A new shaking mechanism varies sample size geometrically, broadening the surrogate landscapes explored across resolution scales, accounting for cluster imbalance, and improving solution quality. A competitive multi-agent system asynchronously explores independent sampled landscapes, transforming diverse stochastic trajectories into collective search intelligence. Automatic convergence detection stops each agent after attaining a high-quality solution but before further search risks degrading it, while providing a universal speed-quality control. Experiments on 22 datasets against 11 competing algorithms demonstrate the effectiveness, efficiency, and robustness of Big-means++.

The k-means++ algorithm is commonly restarted multiple times to avoid poor local optima, yet the number of restarts is almost always chosen arbitrarily and applied uniformly regardless of data set difficulty. This undermines any comparison relying on such a choice and wastes computation on easy data sets while potentially under-serving hard ones. We introduce GTRC, a restart criterion combining a Good-Turing estimate, a proven unconditional bound, and a confidence-based bound on the probability that a further restart would improve on the current result, stopping once this probability falls below a user-specified tolerance $\varepsilon$. Across 36 data sets, GTRC reached clustering quality competitive with well-chosen fixed restart counts, while the number of restarts used varied considerably and appropriately with data set difficulty, governed by an interpretable, data-dependent signal rather than a fixed rule. GTRC offers a principled and reportable alternative to fixing the number of $k$-means++ restarts in advance. Software:https://github.com/RCdeAmorim/Good-Turing-Restart-Criterion.

Coreset selection aims to identify a small and highly representative subset of a massive dataset for efficient model training. The problem remains challenging even in the few-shot knowledge distillation (KD) setup, where a full-scale pre-trained teacher informs the student network. Typical sample selection strategies often struggle to surpass the random selection baseline. In this paper, we showcase few-medoids, an embarrassingly simple coreset selection strategy that chooses the samples closest to the centroid (average image) of each class. We present extensive KD experiments on four datasets, covering a wide range of image classification problems, and three teacher-student model pairs, comprising both convolutional and transformer networks. Although the proposed method is embarrassingly simple, our empirical results indicate that few-medoids is able to consistently surpass the random selection baseline, as well as the other coreset selection strategies. We therefore consider that few-medoids can be used as a drop-in replacement for commonly-used baselines (e.g. herding or k-center Greedy), in future research on coreset selection. To reproduce the reported results, we publicly release our code at https://github.com/CemilAndreiDilmac/Few-Shot-KD-Coreset.

We study the problem of k-means clustering on large datasets. The state-of-the-art for the problem is given by coresets-based approaches, which build small weighted summaries of the input and derive approximate solutions with rigorous quality guarantees from them. One of the most popular and advanced approaches to derive coresets for k-means is sensitivity sampling. However, sensitivity sampling requires to compute the importance of each input point with respect to the whole dataset over all possible choices of centers. Since the exact computation of such quantities is unfeasible, current approaches work by approximating the sensitivity values. Nevertheless, the runtime of such approaches is still impractical for large datasets. In this work, we propose to reduce the runtime of sensitivity-based approaches for k-means by leveraging predictions to approximate the importance of input points. We first formally prove that current theoretical results on coresets construction via sensitivity sampling hold for coarser approximations of sensitivities compared to the one required by existing approaches. This implies that even fairly noisy predictors can be leveraged for sensitivity-sampling approaches. We then propose a natural predictor, which applies to the common scenario where clustering is performed (over time) on a sequence of datasets from the same problem. We prove that when the datasets in the sequence come from the same (unknown) distribution, centers resulting in a low error on one dataset can be used as predictions for sensitivity sampling in subsequent datasets, with guarantees on their quality. We perform an extensive experimental evaluation showing that our approach significantly improves, in terms of clustering cost vs runtime, over uniform sampling and state-of-the-art sensitivity sampling approaches when applied to sequences of datasets.

Market manipulation is the dubious practice of manipulating stock prices in order to make a quick profit, which truly degrades confidence on trading platforms. We implemented an unsupervised fraud-detection toolkit that begins with K-Means++ clustering to address this issue. A dataset of roughly one million financial transactions from 2012 to 2024 is used. In order to identify fraudulent trades and categorize them using market practice heuristic thresholds, the study suggests a clustering-based pipeline. The method highlights 2.02% of trades as suspicious where 51.10% clearly indicate spoofing, 0.10% indicate pump and dump, 0.55% indicate insider trading, 1.43% indicate a fake breakout, and 46.83% are unclassified. Despite the lack of ground truth, the model's performance is confirmed by a Silhouette Score of 0.561.

The classical $k$-means clustering cannot be directly used to incomplete data, and existing $k$-means-based clustering for missing data primarily focus on improving the practical accuracy of clustering, whereas most of them lack theoretical guarantees in the asymptotic sense. In this paper, we investigate the statistical properties of $k$-means clustering in the presence of missing data. We first establish the $\sqrt{n}$-excess risk bound and prove the consistency of the estimated cluster centers under general missing mechanisms. For the Missing Completely at Random (MCAR) mechanism, we further derive the $\sqrt{n}$-convergence rate and asymptotic normality of the estimated cluster centers. Moreover, we study in what cases the cluster centers estimated by incomplete data converge to the true cluster centers of original fully observed data, and give a sufficient condition about the missing probability and the separation among true clusters. These results provide a theoretical guarantee for missing-data-$k$-means. Notably, our analysis reveal that under MCAR mechanism, both achieving the $\sqrt{n}$-rate and converging to the true cluster centers require $k$ true centers to be distinct in every dimension, highlighting the significant challenges of application in high-dimensional regimes. Finally, we conduct numerical simulations on synthetic incomplete datasets to support our theoretical analysis results.

The classical $k$-means clustering, based on distances computed from all data features, cannot be directly applied to incomplete data with missing values. A natural extension of $k$-means to missing data is to involve only the observed positions in clustering, which is equivalent to imputing missing values by corresponding cluster means. However, for data missing not at random (MNAR), since missingness is related to data values, such a mean-imputation-based method may lead to the distortion of estimated cluster centers, resulting in a poor clustering result. Since MNAR mechanisms are very common in reality, it is necessary to improve the performance of $k$-means-based clustering methods for such data. In this paper, we focus on a magnitude-decaying MNAR scenario where data is more likely to be missing at positions with smaller absolute values, and we propose a novel $k$-means clustering method based on the constraint of the size of imputation values, which enjoys a good mathematical interpretation. Moreover, we establish the statistical consistency of the estimated cluster centers of the proposed method to the true cluster centers of fully observed data, and solve the optimization of the proposed loss function via an alternative minimization algorithm. Simulation experiments verify the effect of the proposed method in improving clustering results and reducing the bias of estimated cluster centers. Applications to real-world missing data further show the utility of the proposed method.

In the data selection problem, the objective is to choose a small, representative subset of data that can be used to efficiently train a machine learning model. Sener and Savarese [ICLR 2018] showed that, given an embedding representation of the data and suitable geometric assumptions, heuristics based on $k$-center clustering can be used to perform data selection. This perspective was further explored by Axiotis et. al. [ICML 2024], who proposed a data selection approach based on $k$-means clustering and sensitivity sampling. However, these methods rely on the assumption that the dataset exhibits intrinsic geometric structure that can be effectively captured by clustering, whereas many modern datasets instead possess global algebraic structure that is better exploited by low-rank approximation or principal component analysis. In this paper, we introduce a new data selection framework based on low-rank approximation and residual-based sampling, formulated through the lens of row subset selection and loss-preserving coreset construction. Given an embedding representation of the data satisfying mild regularity conditions, which can be interpreted as algebraic or angular notions of Lipschitz continuity, we show that it is possible to select a weighted subset of $\tilde{O}\left(k + \frac{1}{\varepsilon^2}\right)$ data points whose average loss approximates the average loss over the full dataset within a $(1+\varepsilon)$ relative error, up to an additive $\varepsilon Φ_k$ term, where $Φ_k$ denotes the optimal rank-$k$ approximation cost of the embedding matrix. We complement these theoretical guarantees with empirical evaluations, demonstrating that on a range of real-world datasets, our data selection approach achieves improved performance over prior strategies based on uniform sampling or clustering-based sensitivity sampling.

This paper presents a novel data-free and training-free compression approach for speech foundation models using channelwise clustering via k-means. More fine-grained, mixed sparsity pruning by layer-level varying number of parameter clusters is also explored. Experiments conducted on the LibriSpeech dataset suggest that when operating with pruning sparsity of 50% on HuBERT-large, consistent WER reductions of 27.73%/18.61% absolute (34.37%/21.91% relative) over the magnitude-based pruning were obtained on the test-clean and test-other subsets before fine-tuning and 0.19%/0.79% absolute (3.36%/4.62% relative) after fine-tuning with only 3 epochs. Similar WER reductions of 2.86%/5.02% absolute (59.21%/55.29% relative) were observed against magnitudebased pruning on Whisper-large-v3 at 10% sparsity, all with no significant WER increase relative to the uncompressed baseline.

This methodological study analyzes the effects of collinearity, effective dimensionality, and cluster stability in a 2023 study of US airline profit cycles from 1995 to 2020 by Renold et al., which uses k-means clustering, principal component analysis, and system dynamic modelling.We replicate their clustering experiment in three spaces -- the original 7-dim. raw-variable space, a 3-dim. PC score space, and a 4-dim. PC score space using their dataset. We show that the six-cluster taxonomy is geometrically robust: k-means in 3-PC space produces bit-for-bit identical cluster assignments relative to 7D raw space. As a nonlinearity check we apply kernel PCA under six kernels spanning three families plus a linear baseline. The kernels confirm an intrinsically linear manifold with no detectable curvature. The silhouette criterion reveals that the dataset structurally supports only three clusters, not six. Collinearity in the raw 7D space suppresses the silhouette signal. A kernel ridge regression check confirms no nonlinear accuracy gain over linear ridge once the COVID19 year is excluded. Together, these results argue for clustering on PC scores rather than raw variables in collinearity-prone panel data.

Clustering is increasingly used to support high-impact decisions, yet standard objectives such as k-means can produce clusterings that treat demographic groups unequally. Existing fair clustering methods typically optimize a single notion of fairness and often overlook how clustering costs interact with the geometry of the induced decision boundaries. We propose UniFair, a unified framework that jointly optimizes separation fairness and social fairness. Separation fairness encourages protected groups to lie farther from the induced decision boundaries, while social fairness reduces disparities in within-cluster distortion by penalizing group-wise clustering costs. We develop gradient-based optimization procedures for separation-fair and unified k-means objectives, and extend them to deep clustering by enforcing the same criteria in the latent space of an autoencoder. Experiments on tabular and image datasets show that UniFair reduces both boundary-related and cost-based group disparities with only a modest increase in clustering loss.

Dictionary learning with sparse autoencoders (SAEs) produces overcomplete bases from neural network activations that are often interpretable and reduces polysemanticity. However, features from SAEs vary substantially across random seeds -- a problem known as instability. Archetypal SAEs (Fel et al., 2025) were proposed as a general dictionary-learning intervention for more reliable concept extraction, and report more stable dictionaries at the end of training. We demonstrate that the stability claimed by archetypal SAEs is a result of setting identical initialization across multiple runs. Through our analyses, we attempt to clarify two distinct notions in mechanistic interpretability that may be ambiguously used: stability is agreement between two independently trained models, whereas stabilization is the convergence of independently initialized runs toward a common solution. This distinction is critical for mechanistic interpretability of natural language processing (NLP), where feature stability is increasingly used as evidence that SAE features are reusable units of analysis. Experiments from archetypal SAEs share a deterministic k-means decoder initialization, setting inter-run dictionary distance to zero before training begins. When this initialization is removed, the archetypal constraint provides no stabilization advantage in our setting. We further identify a preprocessing-dependent cosine geometry issue that complicates interpretation of endpoint stability metrics. Overall, our study supports the value of studying SAEs within the larger dictionary-learning tradition while showing that stability claims require trajectory diagnostics and initialization ablations.

We study the problem of differentially private (DP) $k$-means clustering in Euclidean space. Previous solutions rely on summing the private data directly, which induces a sensitivity proportional to the domain. We introduce PE-means, an extension of the private evolution (PE) algorithm (an increasingly popular method for synthetic data generation), to the problem of $k$-means clustering. The key advantage of PE is that it only computes a private histogram with constant sensitivity to guide the evolution. Our adaptation of PE includes new evolutionary operators for clustering, as well as other algorithmic improvements of independent interest. Overall, PE-means achieves an average improvement of 26% in clustering loss over state-of-the-art baselines such as Google's LSH-based algorithm and DP-Lloyd variants.

Multi-vector retrieval (MVR) models, exemplified by ColBERT, have established new benchmarks in retrieval accuracy by preserving fine-grained token-level interactions. However, this granularity imposes prohibitive storage and retrieval efficiency bottlenecks: to manage the immense memory footprint and computational overhead of billion-scale token vectors, state-of-the-art systems are forced to rely on aggressive dimension reduction and complex clustering (e.g., K-means). This compromise introduces two critical limitations: excessive indexing latency of clustering large-scale corpora and semantic information loss inherent to compression. In this paper, we propose Single-stage Sparse Retrieval (SSR}, a paradigm shift that replaces expensive clustering with efficient sparse coding. Instead of compressing features into low-dimensional dense vectors, we utilize Sparse Autoencoder (SAE) to project token embeddings into a high-dimensional but highly sparse representation. This transformation enables us to bypass vector clustering entirely and leverage inverted indexing for precise, high-throughput retrieval. Extensive experiments on the BEIR benchmark demonstrate that SSR achieves a "trifecta" of improvements: it reduces indexing time by 15x compared to ColBERTv2, halves retrieval latency, and simultaneously improves retrieval performance over leading baselines.

Chain-of-Thought (CoT) prompting has shown promise in enhancing the reasoning capabilities of large language models (LLMs) on text-attributed graphs (TAGs). This work reframes CoT-based graph learning through the principle of clustering as reasoning, offering a $k$-means interpretation of how iterative reasoning operates over graph-structured data. We observe that existing graph CoT methods rely on disjoint architectures and fixed graph representations, limiting step-by-step semantic-topological interaction and interpretability. To overcome this limitation, we propose a unified framework named KCoT that integrates CoT reasoning with graph representation learning. Our key theoretical result reveals a formal mathematical correspondence between a Transformer block and the $k$-means algorithm, allowing reasoning to be interpreted as iterative assignment and update steps. Based on this insight, we introduce a Semantic Discriminating Prompt that explicitly formulates these steps as structured CoT reasoning, together with a structure-grounded alignment strategy to fuse topological priors with evolving thought-conditioned representations. Experiments on standard benchmarks demonstrate consistent improvements over state-of-the-art methods, validating clustering as a principled mechanism for CoT-based graph learning.

Sparse Mixture-of-Experts (SMoE) models enable scaling language models efficiently, but training them remains challenging, as routing can collapse onto few experts and auxiliary load-balancing losses can reduce specialization. Motivated by these hurdles, we study how routing decisions in SMoEs are formed mechanistically. First, we reveal a geometric coupling between routers and their corresponding experts. For a given token, the router weights for the selected expert and the expert weights processing it receive gradients along the same input direction, differing only in scalar coefficients. Thus, matched router--expert directions accumulate the same routed token history. This theoretical coupling also appears empirically in routing dynamics. In a $1$B SMoE trained from scratch, higher router scores predict stronger expert neuron activations, showing that routing decisions are mirrored inside the selected expert. Next, we analyze the effects of auxiliary load balancing on the router--expert geometric coupling, showing that such losses break this structure by spreading input-directed gradients across router weights, making distinct router directions nearly three times more similar to each other. Last, we demonstrate the centrality of geometric coupling for effective routing with a parameter-free online K-Means router, in which each expert maintains a running average of the hidden states routed to it and tokens are assigned based on cosine similarity. Compared with auxiliary-loss and loss-free balancing, this router achieves the lowest load imbalance with only a modest perplexity increase, indicating that geometric coupling captures a substantial part of what the router learns. Overall, our results explain how routers form assignment geometry that supports an effective division of labor.

Being robust to the presence of outliers is crucial for applying clustering algorithms in practice. In the \textit{robust k-Means} problem (i.e., $k$-Means with outliers), the goal is to remove $z$ outliers and minimize the $k$-Means cost on the remaining points. Despite the close connection between robust $k$-Means and outlier detection, both theoretical and empirical understanding of the effectiveness of $\textit{classic outlier detection heuristics}$ for robust $k$-Means remains limited. In this paper, we prove that under a practical assumption on the optimal cluster sizes, simply removing points with large $K$-Nearest-Neighbor distances achieves performance comparable to prior work in terms of approximation guarantees: it yields a constant-factor reduction from robust $k$-Means to standard $k$-Means, without introducing additional centers or discarding extra outliers, as is commonly required by existing approaches. Empirically, experiments on real-world datasets show that our method outperforms or matches several more sophisticated algorithms in terms of clustering cost and runtime. These results demonstrate that simple KNN-based heuristics can be surprisingly effective for robust clustering, highlighting new opportunities to bridge techniques from outlier detection and clustering.

K-means clustering is widely used in psychological and psychometric research to identify profiles, subgroups, and potential typologies, yet its classical formulation does not test whether such groups exist as latent psychological categories. Instead, K-means partitions multidimensional space into regions around centroids, favoring compact, approximately spherical clusters defined by geometric distance. In this paper, we examine this limitation through a sequence of controlled simulated datasets. We then extend the analysis to the SMARVUS dataset, a large international psychometric dataset comprising survey responses from university students across 35 countries, to evaluate whether similar geometric partitioning patterns emerge in empirical psychological data. By contrasting simulated and empirical data, this paper argues that K-means can produce stable and visually coherent clustering solutions even in continuous Gaussian latent spaces without true subgroup structure.

Multivector retrieval models achieve state-of-the-art effectiveness through fine-grained token-level representations, but their deployment incurs substantial computational and memory costs. Current solutions, based on the well-known k-means clustering algorithm, group similar vectors together to enable both effective compression and efficient retrieval. However, standard k-means scales poorly with the number of clusters and dataset size, and favours frequent tokens during training while underrepresenting rare, discriminative ones. In this work, we introduce TACHIOM, a multivector retrieval system that exploits token-level structure to significantly accelerate both clustering and retrieval. By accounting for tokens' distribution during centroid allocation, TACHIOM easily scales to millions of centroids, enabling highly accurate document scoring using only centroids, avoiding expensive token-level computation. TACHIOM combines a graph-based index over centroids with an optimized Product Quantization layout for efficient final scoring. Experiments on MS-MARCOv1 and LoTTE show that TACHIOM achieves up to $247\times$ faster clustering than k-means and up to $9.8\times$ retrieval speedup over state-of-the-art systems while maintaining comparable or superior effectiveness.

K-plane clustering (KPC), hyperplane clustering, and mixture regression all essentially fall within the same class of problems. This problem can be conceptualized as clustering in relatively high-dimensional K subspaces or K linear manifolds. Traditional KPC or fuzzy KPC models demonstrate a pronounced susceptibility to outliers, as they presuppose that the projection distance between data points and the plane normal vector adheres to the L2 distance. Meanwhile, the assumption of infinitely extending clusters adversely affects clustering performance. To solve these problems, this paper proposed a new robust fuzzy local k-plane clustering (RFLkPC) method that combines the mixture distance of hinge loss and L1 norm. The RFLkPC model assumes that each plane cluster is bounded to a finite area, which can flexibly and robustly handle plane clustering tasks with outliers or not. The corresponding model and optimization algorithms of RFLkPC were provided. Compared to other related models on this topic, a large number of experiments verify the efficiency of RFLkPC on simulated data and real data. The source code for the proposed RFLkPC method is publicly available at https://github.com/xuelin-xie/RFLkPC.

The k-means problem is perhaps the classical clustering problem and often synonymous with Lloyd's algorithm (1957). It has become clear that Hartigan's algorithm (1975) gives better results in almost all cases, Telgarsky-Vattani note a typical improvement of $5\%$ -- $10\%$. We point out that a very minor variation of Hartigan's method leads to another $2\%$ -- $5\%$ improvement; the improvement tends to become larger when either dimension or $k$ increase.

Empirical studies of recorded performance have conventionally modelled tempo change as a unidirectional historical process, fitting linear regression lines to tempo data plotted against recording year. This paper argues that such approaches impose a false narrative of uniform stylistic evolution on what is, in fact, a plurality of coexisting interpretive traditions. Applying k-means clustering (k=3) to bar-level BPM data from over one hundred recordings of Beethoven's five piano and cello sonatas (Op. 5 Nos. 1 and 2; Op. 69; Op. 102 Nos. 1 and 2) spanning 1930-2012, this study reveals that every movement supports at least two, and usually three, discrete tempo traditions (slow, mid-range, and fast), whose internal regression slopes are negligible (R-squared <= 0.25 in all but one case), demonstrating that each tradition is independently stable across eight decades. The mid-range cluster dominates in all movements, typically comprising 55-70% of recordings. A slow cluster is absent from fast-character movements (Op. 5 Rondos, Op. 69 Scherzo), reflecting a shared rhetorical consensus about their character. The single case of significant intra-cluster drift (Op. 102 No. 1 Allegro con brio, R-squared=0.246, p=0.013) indicates a moderate mid-range deceleration of approximately 3.2 BPM across the study period. No correlation is found between cluster membership and performers' generational, national, or pedagogical backgrounds, suggesting that tempo tradition reflects individual interpretive choice rather than collective cultural inheritance. The paper proposes an ecological model of stylistic change - coexisting traditions shifting in relative prevalence rather than a single tradition evolving - and argues that this reframing has broad implications for how empirical performance studies interpret corpus-level tempo data.

We study discrete k-clustering problems in general metric spaces that are constrained by a combination of two different fairness conditions within the demographic fairness model. Given a metric space (P,d), where every point in P is equipped with a protected attribute, and a number k, the goal is to partition P into k clusters with a designated center each, such that a center-based objective function is minimized and the attributes are fairly distributed with respect to the following two fairness concepts: 1) group fairness: We aim for clusters with balanced numbers of attributes by specifying lower and upper bounds for the desired attribute proportions. 2) diverse center selection: Clusters have natural representatives, i.e., their centers. We ask for a balanced set of representatives by specifying the desired number of centers to choose from each attribute. Dickerson, Esmaeili, Morgenstern and Zhang (2023) denote the combination of these two constraints as doubly constrained fair clustering. They present algorithms whose guarantees depend on the best known approximation factors for either of these problems. Currently, this implies an 8-approximation with a small additive violation on the group fairness constraint. For k-center, we improve this approximation factor to 4 with a small additive violation. This guarantee also depends on the currently best algorithm for DS-fair k-center given by Jones, Nguyen and Nguyen (2020). For k-median and k-means, we propose the first constant-factor approximation algorithms. Our algorithms transform a solution that satisfies diverse center selection into a doubly constrained fair clustering using an LP-based approach. Furthermore, our results are generalizable to other center-selection constraints, such as matroid k-clustering and knapsack constraints.

Clustering algorithms often assume all features contribute equally to the data structure, an assumption that usually fails in high-dimensional or noisy settings. Feature weighting methods can address this, but most require additional parameter tuning. We propose SHARK (Shapley Reweighted $k$-means), a feature-weighted clustering algorithm motivated by the use of Shapley values from cooperative game theory to quantify feature relevance, which requires no additional parameters beyond those in $k$-means. We prove that the $k$-means objective can be decomposed into a sum of per-feature Shapley values, providing an axiomatic foundation for unsupervised feature relevance and reducing Shapley computation from exponential to polynomial time. SHARK iteratively re-weights features by the inverse of their Shapley contribution, emphasising informative dimensions and down-weighting irrelevant ones, and is equivalent to replacing the arithmetic mean of feature dispersions with their harmonic mean. Experiments on synthetic and real-world data sets show that SHARK consistently matches or outperforms existing methods, achieving superior robustness and accuracy, particularly in scenarios where noise may be present. Software: https://github.com/rickfawley/SHARK.

Unsupervised feature selection is critical for improving clustering performance in high-dimensional data, where irrelevant features can obscure meaningful structure. In this work, we propose the Minkowski weighted $k$-means++, a novel initialisation strategy for the Minkowski Weighted $k$-means. Our initialisation selects centroids probabilistically using feature relevance estimates derived from the data itself. Building on this, we propose two new feature selection algorithms, FS-MWK++, which aggregates feature weights across a range of Minkowski exponents identifying stable and informative features, and SFS-MWK++, a scalable variant based on subsampling. We support our approach with a theoretical analysis, demonstrating that, under explicit assumptions on noise features and cluster structure, relevant features are assigned consistently higher weights than noise features across a range of Minkowski exponents. Our software can be found at https://github.com/xzhang4-ops1/FSMWK.

Clustering problems such as $k$-means and $k$-median are staples of unsupervised learning, and many algorithmic techniques have been developed to tackle their numerous aspects. In this paper, we focus on the class of greedy approximation algorithm, that attracted less attention than local-search or primal-dual counterparts. In particular, we study the recursive greedy algorithm developed by Mettu and Plaxton [SIAM J. Comp 2003]. We provide a simplification of the algorithm, allowing for faster implementation, in graph metrics or in Euclidean space, where our algorithm matches or improves the state-of-the-art.

K-Means clustering algorithm is one of the most commonly used clustering algorithms because of its simplicity and efficiency. K-Means clustering algorithm based on Euclidean distance only pays attention to the linear distance between Euclidean distance is an efficient and interpretable similarity measurement, but its effectiveness may deteriorate in sample spaces with anisotropic structures, redundant features, or complex feature interactions. In this paper, we propose a novel distance metric called View distance. Inspired by orthographic projection, the proposed metric projects the sample space onto $n(n-1)/2$ two-dimensional planes and defines the final distance as the sum of the Euclidean distances across the projected planes. Theoretical derivations verify that the View distance strictly satisfies the metric axioms and norm constraints. Beyond that, the View distance achieves feature coupling through projection and not only enables constant features to indirectly participate in distance calculation, but also suppresses interference from redundant features while exhibiting anisotropic geometric properties. Furthermore, to address the high computational complexity and poor scalability of full-projection View distance, we propose a two-dimensional projection plane selection strategy based on iterative Maximum Weight Matching, which reduces the computational complexity of distance calculation from $\mathcal{O}(n^2)$ to $\mathcal{O}(k)$. Extensive experiments on 12 diverse datasets demonstrate that View distance and the deterministic selection strategy provide competitive or superior performance compared with Euclidean distance and other $L_{p}$ metrics while maintaining strong interpretability and computational efficiency. The View distance provides a new perspective and option for similarity measurements.