On the effectiveness of persistent homology

Persistent homology (PH) is one of the most popular methods in Topological Data Analysis. While PH has been used in many different types of applications, the reasons behind its success remain elusive. In particular, it is not known for which classes of problems it is most effective, or to what extent it can detect geometric or topological features. The goal of this work is to identify some types of problems on which PH performs well or even better than other methods in data analysis. We consider three fundamental shape-analysis tasks: the detection of the number of holes, curvature and convexity from 2D and 3D point clouds sampled from shapes. Experiments demonstrate that PH is successful in these tasks, outperforming several baselines, including PointNet, an architecture inspired precisely by the properties of point clouds. In addition, we observe that PH remains effective for limited computational resources and limited training data, as well as out-of-distribution test data, including various data transformations and noise.

Weisfeiler and Lehman Go Cellular: CW Networks

Graph Neural Networks (GNNs) are limited in their expressive power, struggle with long-range interactions and lack a principled way to model higher-order structures. These problems can be attributed to the strong coupling between the computational graph and the input graph structure. The recently proposed Message Passing Simplicial Networks naturally decouple these elements by performing message passing on the clique complex of the graph. Nevertheless, these models are severely constrained by the rigid combinatorial structure of Simplicial Complexes (SCs). In this work, we extend recent theoretical results on SCs to regular Cell Complexes, topological objects that flexibly subsume SCs and graphs. We show that this generalisation provides a powerful set of graph ``lifting'' transformations, each leading to a unique hierarchical message passing procedure. The resulting methods, which we collectively call CW Networks (CWNs), are strictly more powerful than the WL test and, in certain cases, not less powerful than the 3-WL test. In particular, we demonstrate the effectiveness of one such scheme, based on rings, when applied to molecular graph problems. The proposed architecture benefits from provably larger expressivity than commonly used GNNs, principled modelling of higher-order signals and from compressing the distances between nodes. We demonstrate that our model achieves state-of-the-art results on a variety of molecular datasets.

Weisfeiler and Lehman Go Topological: Message Passing Simplicial Networks

The pairwise interaction paradigm of graph machine learning has predominantly governed the modelling of relational systems. However, graphs alone cannot capture the multi-level interactions present in many complex systems and the expressive power of such schemes was proven to be limited. To overcome these limitations, we propose Message Passing Simplicial Networks (MPSNs), a class of models that perform message passing on simplicial complexes (SCs) - topological objects generalising graphs to higher dimensions. To theoretically analyse the expressivity of our model we introduce a Simplicial Weisfeiler-Lehman (SWL) colouring procedure for distinguishing non-isomorphic SCs. We relate the power of SWL to the problem of distinguishing non-isomorphic graphs and show that SWL and MPSNs are strictly more powerful than the WL test and not less powerful than the 3-WL test. We deepen the analysis by comparing our model with traditional graph neural networks with ReLU activations in terms of the number of linear regions of the functions they can represent. We empirically support our theoretical claims by showing that MPSNs can distinguish challenging strongly regular graphs for which GNNs fail and, when equipped with orientation equivariant layers, they can improve classification accuracy in oriented SCs compared to a GNN baseline. Additionally, we implement a library for message passing on simplicial complexes that we envision to release in due course.

Can neural networks learn persistent homology features?

Topological data analysis uses tools from topology -- the mathematical area that studies shapes -- to create representations of data. In particular, in persistent homology, one studies one-parameter families of spaces associated with data, and persistence diagrams describe the lifetime of topological invariants, such as connected components or holes, across the one-parameter family. In many applications, one is interested in working with features associated with persistence diagrams rather than the diagrams themselves. In our work, we explore the possibility of learning several types of features extracted from persistence diagrams using neural networks.