Core Concepts
Geometric Graph Neural Networks' expressive power and discrimination capabilities are crucial for understanding their design choices and practical implications.
Abstract
Introduction
Geometric GNNs are essential for systems with geometry and relational structures.
Standard GNNs are inadequate for geometric graphs due to spatial symmetries.
The Geometric Weisfeiler-Leman Test
GWL discriminates geometric graphs respecting physical symmetries.
Invariant and equivariant layers in geometric GNNs influence expressivity.
Understanding the Design Space of Geometric GNNs via GWL
Depth, message passing, and scalarization impact geometric GNN expressivity.
Limitations of invariant message passing in capturing global geometry.
Role of Scalarization Body Order
Higher body-order invariants are crucial for distinguishing geometric structures.
IGWL(k) hierarchy provides insights into G-invariant aggregators' power.
Synthetic Experiments on Expressivity
Depth influences oversquashing in geometric GNNs.
Higher-order tensors are essential for distinguishing rotationally symmetric structures.
Discrimination and Universality
Universal approximation capabilities and discrimination of geometric graphs are interconnected.
Conclusion
GWL framework enhances understanding of geometric GNNs' design and capabilities.
Stats
GWL는 이론적으로 k-chain 구조를 구별하는 데 필요한 이상적인 반복 횟수를 초과할 수 있음.
E-GNN 및 GVP-GNN은 회전 대칭 구조의 방향을 식별하는 데 어려움을 겪을 수 있음.
고차 텐서를 사용하는 층은 L-fold 대칭 구조의 방향을 식별하는 데 어려움을 겪을 수 있음.
Quotes
"GWL provides an abstraction to study the theoretical limits of geometric GNNs."
"Higher body-order invariants are crucial for distinguishing geometric structures."