Organizations: Pacific Northwest National Laboratory · Pacific Northwest National Laboratory, University of Texas at El Paso · University of Texas at El Paso · University of Washington, Pacific Northwest National Laboratory
Abstract
Over the last decade, neural networks have been applied to an increasingly diverse range of applications, including data with rich geometric, topological, or symmetry-related structure. As a result, researchers have increasingly drawn inspiration from topology, algebra, and geometry. Despite this rich algorithmic development, the supporting software ecosystem remains fragmented. Many important methods exist only as research prototypes in unmaintained repositories. We address this by introducing Topology, Algebra, and Geometry Torch (TAGTorch), an open-source, PyTorch-based library that unifies tools inspired by topology, algebra, and geometry, including data-preprocessing methods, architectures, training techniques, and model analysis tools. We describe the design philosophy of TAGTorch and then discuss its current architecture and capabilities, highlighting areas where it can fill gaps in the current software ecosystem. We conclude with a discussion of our future development priorities for the library.
Despite an ever-increasing interest in topological deep learning models that target higher-order datasets, there is no consensus on how to evaluate such models. This is exacerbated by the fact that topological objects permit operations, such as structural refinements, that are not appropriate for graph data. In this work, we extend MANTRA, a benchmark dataset containing manifold triangulations, to a larger class of manifolds with more diverse homeomorphism types. We show that, unlike prior claims, both graph neural networks (GNNs) and higher-order message passing (HOMP) methods can saturate the benchmark. However, we find that this is contingent on the right representation and feature assignment, emphasizing their importance in baseline models. We thus provide a novel evaluation protocol based on representational diversity and triangulation refinement. Surprisingly, we find no indication that existing models are capable of generalizing beyond the combinatorial structure of the data. This points towards a research gap in developing models that understand topological structure independent of scale. Our work thus provides the necessary scaffolding to evaluate future models and enable the development of topology-aware inductive biases.
Johannes S. Schmidt, Martin Carrasco, Ernst Röell +3
The quantitative analysis of 3D neuronal morphologies requires capturing both graph topology and spatial geometry. Current message-passing Graph Neural Networks (GNNs) are bounded by the 1-Weisfeiler-Lehman (1-WL) test, limiting their ability to capture cycles induced by spatial proximities. To address this, we propose a training-free geometric prior based on tropical algebraic geometry. We apply the recently established tropical Abel-Jacobi transform and polarization distances to machine learning on tree-structured data. We introduce a structural transformation pipeline, comprising cycle space augmentation and quotient space construction, to convert spatial trees into cyclic metric graphs suitable for embedding into the Tropical Jacobian. Computing exact tropical polarization distances requires solving the NP-Hard Closest Vector Problem (CVP) on integer lattices. Instead of relying on explicit approximations with quantization errors (e.g., Babai's rounding), we adopt a continuous relaxation on the universal cover of the Albanese torus. We show that the discrete Arakelov-Green measure, computed in closed form via the graph Laplacian's generalized inverse, decomposes exactly into the intrinsic path metric minus the unquantized polarization distance on this cover, avoiding integer lattice searches. This metric yields two descriptors: eigenvectors provide node-level structural coordinates, and the permutation-invariant eigenvalue spectrum provides a graph-level signature. On the BREC benchmark, the eigenvector formulation demonstrates expressivity beyond the 1-WL limit. On 3D morphology datasets (ACT-4, JML-4, BIL-6), the spectrum seamlessly integrates into standard architectures (VAEs, GNNs, Tree-LSTMs) without additional trainable parameters, outperforming explicit lattice approximations and improving classification accuracy over existing spatial models.
After a somewhat rocky start, geometry and topology have established a foothold in machine learning. Message passing, either on graphs or higher-order complexes, is one of the main drivers of geometric deep learning, and paradigms that were once considered to be firmly in the realm of the abstract-like sheaves-have been "tamed" to serve as novel inductive biases for model architectures in topological deep learning. The veritable diversity of models, however, is in stark contrast to the scarcity of suitable benchmark datasets. As a result, researchers often resort to lifting existing graph datasets to include higher-order information. In this opinion paper, I want to encourage the community to also source new datasets, which may be used to prop up the foundations of our research field.