TopoTune : A Framework for Generalized Combinatorial Complex Neural Networks

원문 초록

Graph Neural Networks (GNNs) excel in learning from relational datasets as they preserve the symmetries of the graph domain. However, many complex systems -- such as biological or social networks -- involve multiway complex interactions that are more naturally represented by higher-order topological domains. The emerging field of Topological Deep Learning (TDL) aims to accommodate and leverage these higher-order structures. Combinatorial Complex Neural Networks (CCNNs), fairly general TDL models, have been shown to be more expressive and better performing than GNNs. However, differently from the GNN ecosystem, TDL lacks a principled and standardized framework for easily defining new architectures, restricting its accessibility and applicability. To address this issue, we introduce Generalized CCNNs (GCCNs), a simple yet powerful family of TDL models that can be used to systematically transform any (graph) neural network into its TDL counterpart. We prove that GCCNs generalize and subsume CCNNs, while extensive experiments on a diverse class of GCCNs show that these architectures consistently match or outperform CCNNs, often with less model complexity. In an effort to accelerate and democratize TDL, we introduce TopoTune, a lightweight software for defining, building, and training GCCNs with unprecedented flexibility and ease.