Given two boundary distributions, the Schr\"odinger Bridge (SB) problem seeks the ``most likely`` random evolution between them with respect to a reference process. It has revealed rich connections to recent machine learning methods for generative modeling and distribution matching. While these methods perform well in Euclidean domains, they are not directly applicable to topological domains such as graphs and simplicial complexes, which are crucial for data defined over network entities, such as node signals and edge flows. In this work, we propose the Topological Schr\"odinger Bridge problem (TSBP) for matching signal distributions on a topological domain. We set the reference process to follow some linear tractable topology-aware stochastic dynamics such as topological heat diffusion. For the case of Gaussian boundary distributions, we derive a closed-form topological SB (TSB) in terms of its time-marginal and stochastic differential. In the general case, leveraging the well-known result, we show that the optimal process follows the forward-backward topological dynamics governed by some unknowns. Building on these results, we develop TSB-based models for matching topological signals by parameterizing the unknowns in the optimal process as (topological) neural networks and learning them through likelihood training. We validate the theoretical results and demonstrate the practical applications of TSB-based models on both synthetic and real-world networks, emphasizing the role of topology. Additionally, we discuss the connections of TSB-based models to other emerging models, and outline future directions for topological signal matching.

We introduce TopoX, a Python software suite that provides reliable and user-friendly building blocks for computing and machine learning on topological domains that extend graphs: hypergraphs, simplicial, cellular, path and combinatorial complexes. TopoX consists of three packages: TopoNetX facilitates constructing and computing on these domains, including working with nodes, edges and higher-order cells; TopoEmbedX provides methods to embed topological domains into vector spaces, akin to popular graph-based embedding algorithms such as node2vec; TopoModelX is built on top of PyTorch and offers a comprehensive toolbox of higher-order message passing functions for neural networks on topological domains. The extensively documented and unit-tested source code of TopoX is available under MIT license at https://github.com/pyt-team.

This paper presents the computational challenge on topological deep learning that was hosted within the ICML 2023 Workshop on Topology and Geometry in Machine Learning. The competition asked participants to provide open-source implementations of topological neural networks from the literature by contributing to the python packages TopoNetX (data processing) and TopoModelX (deep learning). The challenge attracted twenty-eight qualifying submissions in its two-month duration. This paper describes the design of the challenge and summarizes its main findings.

We propose principled Gaussian processes (GPs) for modeling functions defined over the edge set of a simplicial 2-complex, a structure similar to a graph in which edges may form triangular faces. This approach is intended for learning flow-type data on networks where edge flows can be characterized by the discrete divergence and curl. Drawing upon the Hodge decomposition, we first develop classes of divergence-free and curl-free edge GPs, suitable for various applications. We then combine them to create \emph{Hodge-compositional edge GPs} that are expressive enough to represent any edge function. These GPs facilitate direct and independent learning for the different Hodge components of edge functions, enabling us to capture their relevance during hyperparameter optimization. To highlight their practical potential, we apply them for flow data inference in currency exchange, ocean flows and water supply networks, comparing them to alternative models.

We propose a simplicial complex convolutional neural network (SCCNN) to learn data representations on simplicial complexes. It performs convolutions based on the multi-hop simplicial adjacencies via common faces and cofaces independently and captures the inter-simplicial couplings, generalizing state-of-the-art. Upon studying symmetries of the simplicial domain and the data space, it is shown to be permutation and orientation equivariant, thus, incorporating such inductive biases. Based on the Hodge theory, we perform a spectral analysis to understand how SCCNNs regulate data in different frequencies, showing that the convolutions via faces and cofaces operate in two orthogonal data spaces. Lastly, we study the stability of SCCNNs to domain deformations and examine the effects of various factors. Empirical results show the benefits of higher-order convolutions and inter-simplicial couplings in simplex prediction and trajectory prediction.

This paper proposes convolutional filtering for data whose structure can be modeled by a simplicial complex (SC). SCs are mathematical tools that not only capture pairwise relationships as graphs but account also for higher-order network structures. These filters are built by following the shift-and-sum principle of the convolution operation and rely on the Hodge-Laplacians to shift the signal within the simplex. But since in SCs we have also inter-simplex coupling, we use the incidence matrices to transfer the signal in adjacent simplices and build a filter bank to jointly filter signals from different levels. We prove some interesting properties for the proposed filter bank, including permutation and orientation equivariance, a computational complexity that is linear in the SC dimension, and a spectral interpretation using the simplicial Fourier transform. We illustrate the proposed approach with numerical experiments.