arXiv subjects

Katharina Limbeck

Publications and source records attributed to Katharina Limbeck.

5 recordsLinked to original sources

arXiv2026

Diversity Curves for Graph Representation Learning

Graph-level representations are crucial tools for characterising structural differences between graphs. However, comparing graphs with different cardinalities, even when sampled from the same underlying distribution, remains challenging. Unsupervised tasks in particular require interpretable, scalable, and reliable size-aware graph representations. Our work addresses these issues by tracking the structural diversity of a graph across coarsening levels. The resulting graph embeddings, which we denote diversity curves, are interpretable by construction, efficient, and directly comparable across coarsening hierarchies. Specifically, we track the spread of graphs, a novel isometry invariant that is inherently well-suited for encoding the metric diversity and geometry of graphs. We utilise edge contraction coarsening and prove that this improves expressivity, thus leading to more powerful graph-level representations than structural descriptors alone. Demonstrating their utility over a range of baseline methods in practice, we use diversity curves to (i) cluster and visualise simulated graphs across varying sizes, (ii) distinguish the geometry of single-cell graphs, (iii) compare the structure of molecular graph datasets, and (iv) characterise geometric shapes.

cs.LG↗

arXiv2026

Geometry-Aware Edge Pooling for Graph Neural Networks

Graph Neural Networks (GNNs) have shown significant success for graph-based tasks. Motivated by the prevalence of large datasets in real-world applications, pooling layers are crucial components of GNNs. By reducing the size of input graphs, pooling enables faster training and potentially better generalisation. However, existing pooling operations often optimise for the learning task at the expense of discarding fundamental graph structures, thus reducing interpretability. This leads to unreliable performance across dataset types, downstream tasks and pooling ratios. Addressing these concerns, we propose novel graph pooling layers for structure-aware pooling via edge collapses. Our methods leverage diffusion geometry and iteratively reduce a graph's size while preserving both its metric structure and its structural diversity. We guide pooling using magnitude, an isometry-invariant diversity measure, which permits us to control the fidelity of the pooling process. Further, we use the spread of a metric space as a faster and more stable alternative ensuring computational efficiency. Empirical results demonstrate that our methods (i) achieve top performance compared to alternative pooling layers across a range of diverse graph classification tasks, (ii) preserve key spectral properties of the input graphs, and (iii) retain high accuracy across varying pooling ratios.

cs.LG↗

arXiv2025

Detecting Spatial Dependence in Transcriptomics Data using Vectorised Persistence Diagrams

Evaluating spatial patterns in data is an integral task across various domains, including geostatistics, astronomy, and spatial tissue biology. The analysis of transcriptomics data in particular relies on methods for detecting spatially-dependent features that exhibit significant spatial patterns for both explanatory analysis and feature selection. However, given the complex and high-dimensional nature of these data, there is a need for robust, stable, and reliable descriptors of spatial dependence. We leverage the stability and multiscale properties of persistent homology to address this task. To this end, we introduce a novel framework using functional topological summaries, such as Betti curves and persistence landscapes, for identifying and describing non-random patterns in spatial data. In particular, we propose a non-parametric one-sample permutation test for spatial dependence and investigate its utility across both simulated and real spatial omics data. Our vectorised approach outperforms baseline methods at accurately detecting spatial dependence. Further, we find that our method is more robust to outliers than alternative tests using Moran's I.

stat.ME↗

arXiv2025

Metric Space Magnitude for Evaluating the Diversity of Latent Representations

The magnitude of a metric space is a novel invariant that provides a measure of the 'effective size' of a space across multiple scales, while also capturing numerous geometrical properties, such as curvature, density, or entropy. We develop a family of magnitude-based measures of the intrinsic diversity of latent representations, formalising a novel notion of dissimilarity between magnitude functions of finite metric spaces. Our measures are provably stable under perturbations of the data, can be efficiently calculated, and enable a rigorous multi-scale characterisation and comparison of latent representations. We show their utility and superior performance across different domains and tasks, including (i) the automated estimation of diversity, (ii) the detection of mode collapse, and (iii) the evaluation of generative models for text, image, and graph data.

cs.LG↗

arXiv2023

Metric Space Magnitude and Generalisation in Neural Networks

Deep learning models have seen significant successes in numerous applications, but their inner workings remain elusive. The purpose of this work is to quantify the learning process of deep neural networks through the lens of a novel topological invariant called magnitude. Magnitude is an isometry invariant; its properties are an active area of research as it encodes many known invariants of a metric space. We use magnitude to study the internal representations of neural networks and propose a new method for determining their generalisation capabilities. Moreover, we theoretically connect magnitude dimension and the generalisation error, and demonstrate experimentally that the proposed framework can be a good indicator of the latter.

cs.LG↗