On the Completeness of Invariant Geometric Deep Learning Models

원문 초록

Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features in point clouds. These models are characterized by their simplicity, good experimental results and computational efficiency. However, their theoretical expressive power still remains unclear, restricting a deeper understanding of the potential of such models. In this work, we concentrate on characterizing the theoretical expressiveness of a wide range of invariant models. We first rigorously bound the expressiveness of the most classic invariant model, message-passing neural networks incorporating distance (DisGNN), restricting its unidentifiable cases to be only highly symmetric point clouds. We then show that GeoNGNN, the geometric counterpart of one of the simplest subgraph graph neural networks (subgraph GNNs), can effectively break these corner cases' symmetry and thus achieve E(3)-completeness. By leveraging GeoNGNN as a theoretical tool, we further prove that: 1) most subgraph GNNs developed in traditional graph learning can be seamlessly extended to geometric scenarios with E(3)-completeness; 2) DimeNet, GemNet and SphereNet, three well-established invariant models, are also all capable of achieving E(3)-completeness. Our theoretical results fill the gap in the theoretical power of invariant models, contributing to a rigorous and comprehensive understanding of their capabilities. We also empirically evaluated GeoNGNN, the simplest model within the large E(3)-complete family we established, which achieves competitive results to models relying on high-order invariant/equivariant representations on molecule-relevant tasks.