Clustering is an essential task to unsupervised learning. It tries to automatically separate instances into coherent subsets. As one of the most well-known clustering algorithms, k-means assigns sample points at the boundary to a unique cluster, while it does not utilize the information of sample distribution or density. Comparably, it would potentially be more beneficial to consider the probability of each sample in a possible cluster. To this end, this paper generalizes k-means to model the distribution of clusters. Our novel clustering algorithm thus models the distributions of distances to centroids over a threshold by Generalized Pareto Distribution (GPD) in Extreme Value Theory (EVT). Notably, we propose the concept of centroid margin distance, use GPD to establish a probability model for each cluster, and perform a clustering algorithm based on the covering probability function derived from GPD. Such a GPD k-means thus enables the clustering algorithm from the probabilistic perspective. Correspondingly, we also introduce a naive baseline, dubbed as Generalized Extreme Value (GEV) k-means. GEV fits the distribution of the block maxima. In contrast, the GPD fits the distribution of distance to the centroid exceeding a sufficiently large threshold, leading to a more stable performance of GPD k-means. Notably, GEV k-means can also estimate cluster structure and thus perform reasonably well over classical k-means. Thus, extensive experiments on synthetic datasets and real datasets demonstrate that GPD k-means outperforms competitors. The github codes are released in https://github.com/sixiaozheng/EVT-K-means.
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