Voronoi cell decompositions provide a classical avenue to classification. Typical approaches however only utilize point-wise cell-membership information by means of nearest neighbor queries and do not utilize further geometric information about Voronoi cells since the computation of Voronoi diagrams is prohibitively expensive in high dimensions. We propose a Monte-Carlo integration based approach that instead computes a weighted integral over the boundaries of Voronoi cells, thus incorporating additional information about the Voronoi cell structure. We demonstrate the scalability of our approach in up to 3072 dimensional spaces and analyze convergence based on the number of Monte Carlo samples and choice of weight functions. Experiments comparing our approach to Nearest Neighbors, SVM and Random Forests indicate that while our approach performs similarly to Random Forests for large data sizes, the algorithm exhibits non-trivial data-dependent performance characteristics for smaller datasets and can be analyzed in terms of a geometric confidence measure, thus adding to the repertoire of geometric approaches to classification while having the benefit of not requiring any model changes or retraining as new training samples or classes arc added.

The Voronoi Density Estimator (VDE) is an established density estimation technique that adapts to the local geometry of data. However, its applicability has been so far limited to problems in two and three dimensions. This is because Voronoi cells rapidly increase in complexity as dimensions grow, making the necessary explicit computations infeasible. We define a variant of the VDE deemed Compactified Voronoi Density Estimator (CVDE), suitable for higher dimensions. We propose computationally efficient algorithms for numerical approximation of the CVDE and formally prove convergence of the estimated density to the original one. We implement and empirically validate the CVDE through a comparison with the Kernel Density Estimator (KDE). Our results indicate that the CVDE outperforms the KDE on sound and image data.

Advanced representation learning techniques require reliable and general evaluation methods. Recently, several algorithms based on the common idea of geometric and topological analysis of a manifold approximated from the learned data representations have been proposed. In this work, we introduce Delaunay Component Analysis (DCA) - an evaluation algorithm which approximates the data manifold using a more suitable neighbourhood graph called Delaunay graph. This provides a reliable manifold estimation even for challenging geometric arrangements of representations such as clusters with varying shape and density as well as outliers, which is where existing methods often fail. Furthermore, we exploit the nature of Delaunay graphs and introduce a framework for assessing the quality of individual novel data representations. We experimentally validate the proposed DCA method on representations obtained from neural networks trained with contrastive objective, supervised and generative models, and demonstrate various use cases of our extended single point evaluation framework.

Voronoi diagrams and their dual, the Delaunay complex, are two fundamental geometric concepts that lie at the foundation of many machine learning algorithms and play a role in particular in classical piecewise linear interpolation and regression methods. More recently, they are also crucial for the construction of a common class of simplicial complexes such as Alpha and Delaunay-\vC ech complexes in topological data analysis. We propose a randomized approximation approach that mitigates the prohibitive cost of exact computation of Voronoi diagrams in high dimensions for machine learning applications. In experiments with data in up to 50 dimensions, we show that this allows us to significantly extend the use of Voronoi-based simplicial complexes in Topological Data Analysis (TDA) to higher dimensions. We confirm prior TDA results on image patches that previously had to rely on sub-sampled data with increased resolution and demonstrate the scalability of our approach by performing a TDA analysis on synthetic data as well as on filters of a ResNet neural network architecture. Secondly, we propose an application of our approach to piecewise linear interpolation of high dimensional data that avoids explicit complete computation of an associated Delaunay triangulation. 

We introduce an algorithm for active function approximation based on nearest neighbor regression. Our Active Nearest Neighbor Regressor (ANNR) relies on the Voronoi-Delaunay framework from computational geometry to subdivide the space into cells with constant estimated function value and select novel query points in a way that takes the geometry of the function graph into account. We consider the recent state-of-the-art active function approximator called DEFER, which is based on incremental rectangular partitioning of the space, as the main baseline. The ANNR addresses a number of limitations that arise from the space subdivision strategy used in DEFER. We provide a computationally efficient implementation of our method, as well as theoretical halting guarantees. Empirical results show that ANNR outperforms the baseline for both closed-form functions and real-world examples, such as gravitational wave parameter inference and exploration of the latent space of a generative model.