i-IF-Learn: Iterative Feature Selection and Unsupervised Learning for High-Dimensional Complex Data

Unsupervised feature selection seeks a compact subset of informative features without access to class labels, making feature utility difficult to define. Existing UFS methods therefore rely on indirect structural criteria, such as similarity preservation, locality, sparsity, cluster geometry, or reconstruction quality. In this paper, we instead study UFS through representation consistency and propose Inverted Contrastive Learning for Unsupervised Feature Selection (ICLFS), a feature-wise contrastive framework that reformulates UFS as a representation learning problem over features rather than samples. ICLFS first inverts the data matrix so that each feature is represented by its sample-profile vector, then constructs multiple masked positive views together with a shuffled negative view, and learns projector-space representations that remain consistent across these structured perturbations under an InfoNCE-based objective. Motivated by recent findings that cosine-based and InfoNCE-based training affect embedding norms, we use projector-space embedding magnitude as the saliency signal for ranking features. The resulting norm-based ranking is subsequently refined through Laplacian-Gated Ranking Correction, which suppresses locally redundant candidates while preserving salient ones. Extensive experiments on 12 benchmark datasets show that ICLFS achieves the best clustering accuracy on 10 datasets against both classical and neural baselines under the standard clustering-based UFS evaluation protocol, while remaining competitive on the other two. These results show that feature-wise contrastive representation consistency provides a strong and effective alternative to neighborhood, cluster, and reconstruction-based UFS formulations.

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 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.