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 Dimensionality Reduction


Probabilistic Foundations of Fuzzy Simplicial Sets for Nonlinear Dimensionality Reduction

arXiv.org Machine Learning

Fuzzy simplicial sets have become an object of interest in dimensionality reduction and manifold learning, most prominently through their role in UMAP. However, their definition through tools from algebraic topology without a clear probabilistic interpretation detaches them from commonly used theoretical frameworks in those areas. In this work we introduce a framework that explains fuzzy simplicial sets as marginals of probability measures on simplicial sets. In particular, this perspective shows that the fuzzy weights of UMAP arise from a generative model that samples Vietoris-Rips filtrations at random scales, yielding cumulative distribution functions of pairwise distances. More generally, the framework connects fuzzy simplicial sets to probabilistic models on the face poset, clarifies the relation between Kullback-Leibler divergence and fuzzy cross-entropy in this setting, and recovers standard t-norms and t-conorms via Boolean operations on the underlying simplicial sets. We then show how new embedding methods may be derived from this framework and illustrate this on an example where we generalize UMAP using Čech filtrations with triplet sampling. In summary, this probabilistic viewpoint provides a unified probabilistic theoretical foundation for fuzzy simplicial sets, clarifies the role of UMAP within this framework, and enables the systematic derivation of new dimensionality reduction methods.


A Variational Manifold Embedding Framework for Nonlinear Dimensionality Reduction

arXiv.org Artificial Intelligence

Dimensionality reduction algorithms like principal component analysis (PCA) are workhorses of machine learning and neuroscience, but each has well-known limitations. Variants of PCA are simple and interpretable, but not flexible enough to capture nonlinear data manifold structure. More flexible approaches have other problems: autoencoders are generally difficult to interpret, and graph-embedding-based methods can produce pathological distortions in manifold geometry. Motivated by these shortcomings, we propose a variational framework that casts dimensionality reduction algorithms as solutions to an optimal manifold embedding problem. By construction, this framework permits nonlinear embeddings, allowing its solutions to be more flexible than PCA. Moreover, the variational nature of the framework has useful consequences for interpretability: each solution satisfies a set of partial differential equations, and can be shown to reflect symmetries of the embedding objective. We discuss these features in detail and show that solutions can be analytically characterized in some cases. Interestingly, one special case exactly recovers PCA.


Splines-Based Feature Importance in Kolmogorov-Arnold Networks: A Framework for Supervised Tabular Data Dimensionality Reduction

arXiv.org Artificial Intelligence

Feature selection is a key step in many tabular prediction problems, where multiple candidate variables may be redundant, noisy, or weakly informative. We investigate feature selection based on Kolmogorov-Arnold Networks (KANs), which parameterize feature transformations with splines and expose per-feature importance scores in a natural way. From this idea we derive four KAN-based selection criteria (coefficient norms, gradient-based saliency, and knockout scores) and compare them with standard methods such as LASSO, Random Forest feature importance, Mutual Information, and SVM-RFE on a suite of real and synthetic classification and regression datasets. Using average F1 and $R^2$ scores across three feature-retention levels (20%, 40%, 60%), we find that KAN-based selectors are generally competitive with, and sometimes superior to, classical baselines. In classification, KAN criteria often match or exceed existing methods on multi-class tasks by removing redundant features and capturing nonlinear interactions. In regression, KAN-based scores provide robust performance on noisy and heterogeneous datasets, closely tracking strong ensemble predictors; we also observe characteristic failure modes, such as overly aggressive pruning with an $\ell_1$ criterion. Stability and redundancy analyses further show that KAN-based selectors yield reproducible feature subsets across folds while avoiding unnecessary correlation inflation, ensuring reliable and non-redundant variable selection. Overall, our findings demonstrate that KAN-based feature selection provides a powerful and interpretable alternative to traditional methods, capable of uncovering nonlinear and multivariate feature relevance beyond sparsity or impurity-based measures.



Model-based targeted dimensionality reduction for neuronal population data

Neural Information Processing Systems

Summarizing high-dimensional data using a small number of parameters is a ubiquitous first step in the analysis of neuronal population activity. Recently developed methods use targeted approaches that work by identifying multiple, distinct low-dimensional subspaces of activity that capture the population response to individual experimental task variables, such as the value of a presented stimulus or the behavior of the animal. These methods have gained attention because they decompose total neural activity into what are ostensibly different parts of a neuronal computation. However, existing targeted methods have been developed outside of the confines of probabilistic modeling, making some aspects of the procedures ad hoc, or limited in flexibility or interpretability. Here we propose a new model-based method for targeted dimensionality reduction based on a probabilistic generative model of the population response data.




Mind the Gaps: Measuring Visual Artifacts in Dimensionality Reduction

arXiv.org Artificial Intelligence

Dimensionality Reduction (DR) techniques are commonly used for the visual exploration and analysis of high-dimensional data due to their ability to project datasets of high-dimensional points onto the 2D plane. However, projecting datasets in lower dimensions often entails some distortion, which is not necessarily easy to recognize but can lead users to misleading conclusions. Several Projection Quality Metrics (PQMs) have been developed as tools to quantify the goodness-of-fit of a DR projection; however, they mostly focus on measuring how well the projection captures the global or local structure of the data, without taking into account the visual distortion of the resulting plots, thus often ignoring the presence of outliers or artifacts that can mislead a visual analysis of the projection. In this work, we introduce the Warping Index (WI), a new metric for measuring the quality of DR projections onto the 2D plane, based on the assumption that the correct preservation of empty regions between points is of crucial importance towards a faithful visual representation of the data.


UMATO: Bridging Local and Global Structures for Reliable Visual Analytics with Dimensionality Reduction

arXiv.org Artificial Intelligence

Due to the intrinsic complexity of high-dimensional (HD) data, dimensionality reduction (DR) techniques cannot preserve all the structural characteristics of the original data. Therefore, DR techniques focus on preserving either local neighborhood structures (local techniques) or global structures such as pairwise distances between points (global techniques). However, both approaches can mislead analysts to erroneous conclusions about the overall arrangement of manifolds in HD data. For example, local techniques may exaggerate the compactness of individual manifolds, while global techniques may fail to separate clusters that are well-separated in the original space. In this research, we provide a deeper insight into Uniform Manifold Approximation with Two-phase Optimization (UMATO), a DR technique that addresses this problem by effectively capturing local and global structures. UMATO achieves this by dividing the optimization process of UMAP into two phases. In the first phase, it constructs a skeletal layout using representative points, and in the second phase, it projects the remaining points while preserving the regional characteristics. Quantitative experiments validate that UMATO outperforms widely used DR techniques, including UMAP, in terms of global structure preservation, with a slight loss in local structure. We also confirm that UMATO outperforms baseline techniques in terms of scalability and stability against initialization and subsampling, making it more effective for reliable HD data analysis. Finally, we present a case study and a qualitative demonstration that highlight UMATO's effectiveness in generating faithful projections, enhancing the overall reliability of visual analytics using DR.


A general framework for adaptive nonparametric dimensionality reduction

arXiv.org Machine Learning

Dimensionality reduction is a fundamental task in modern data science. Several projection methods specifically tailored to take into account the non-linearity of the data via local embeddings have been proposed. Such methods are often based on local neighbourhood structures and require tuning the number of neighbours that define this local structure, and the dimensionality of the lower-dimensional space onto which the data are projected. Such choices critically influence the quality of the resulting embedding. In this paper, we exploit a recently proposed intrinsic dimension estimator which also returns the optimal locally adaptive neighbourhood sizes according to some desirable criteria. In principle, this adaptive framework can be employed to perform an optimal hyper-parameter tuning of any dimensionality reduction algorithm that relies on local neighbourhood structures. Numerical experiments on both real-world and simulated datasets show that the proposed method can be used to significantly improve well-known projection methods when employed for various learning tasks, with improvements measurable through both quantitative metrics and the quality of low-dimensional visualizations.