Scalar metrics are often used to evaluate clusterings against known classes, but they can obscure a fundamental trade-off: clusterings should be informative about class labels while avoiding unnecessary fragmentation. Here we describe normalized scores of cluster homogeneity and parsimony that quantify this trade-off. These scores build on the information bottleneck principle, modified to not reward lossy compression. We show by example and mathematical proof that our definitions of these scores have the intuitive property of varying monotonically under cluster refinement in contrast to related proposals. Extending the information-theoretic framework beyond Shannon entropies, we furthermore derive set-matching and pair-based counterparts of the homogeneity and parsimony scores. These unify commonly used evaluation criteria and show that, in the pair-based setting, the homogeneity-parsimony trade-off recovers the receiver operating characteristic of binary classifiers. We demonstrate the framework's utility for feature selection and algorithm comparison, illustrating how considering scores jointly can clarify clustering operating points and identify Pareto-optimal solutions.
External indexes can be used for cluster evaluation when ground truth is available. We review the most common external validity indexes focusing on set-matching-based measures. We recommend centroid index (CI), because it is an intuitive cluster-level measure with an explainable result. If we need a more fine-tuned, point-level measure, there are more choices. Pair-set index (PSI) provides a normalized score which is not biased by cluster sizes. If all points should matter equally, then clustering accuracy (ACC) or any other set-matching measure is suitable.
Despite its ubiquity, clustering lacks a universally accepted definition of what is a cluster. Kleinberg's Impossibility Theorem formalizes this difficulty by showing that no flat clustering method can simultaneously satisfy three natural axioms: scale invariance, richness, and consistency. In this paper, we ask whether this impossibility persists when the output is a hierarchy rather than a single partition. We show that, in contrast to the flat clustering setting, the hierarchical analog of these axioms are jointly satisfiable. In fact, there exist uncountably many hierarchical clustering methods satisfying these axioms, which we call admissible. We explicitly construct several admissible methods, including methods based on well-separated clusters and a non-binary version of single linkage. For certain pairs of admissible methods, the hierarchy produced by one always refines that produced by the other. This refinement relation defines a partial order on the class of admissible methods. This partially ordered set has no greatest element and contains uncountably many pairwise incompatible maximal elements, revealing substantial diversity among admissible methods. Nevertheless, this diversity is constrained: every admissible method contains a hierarchy of sufficiently well-separated clusters, and every finite collection of admissible methods shares such a nontrivial common backbone.
Clustering is widely used for exploratory analysis and scientific discovery, driving insights from market segmentation to biological data analysis, but its outputs can be difficult to interpret, audit, and reproduce as modern datasets become increasingly large and complex. Reliable use of clustering requires understanding which features drive the discovered structure, yet feature-level explanations for clustering remain scarce compared with methods in supervised learning. Furthermore, existing clustering feature importance scores are often tied to specific algorithms and data assumptions. To address these challenges, we propose Cluster LOCO (Leave-One-Covariate-Out), a family of model-agnostic feature importance scores for clustering. Cluster LOCO is built on feature occlusion and clustering generalizability, defined as whether cluster labels learned on one subset of the data can be accurately predicted on held-out samples. For any chosen clustering algorithm, Cluster LOCO quantifies a feature's importance by measuring how much its removal degrades generalizability. We first introduce Cluster LOCO-Split, which relies on data splitting, and then extend it to Cluster LOCO-MP, a minipatch ensemble-based version designed for large-scale data. Across synthetic simulations and an application to cell-type discovery in single-cell transcriptomics, we show that Cluster LOCO more reliably recovers informative features than existing clustering feature importance methods.