Related papers: On the Expressive Power of Sparse Geometric MPNNs

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…

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…

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E(3) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant…

A hallmark of graph neural networks is their ability to distinguish the isomorphism class of their inputs. This study derives hardness results for the classification variant of graph isomorphism in the message-passing model (MPNN). MPNN…

Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as…

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in…

Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral graph neural networks, reflecting two largely separate research traditions in machine learning and signal processing. This paper…

Message-passing neural networks (MPNNs) are a powerful framework for learning representations of graph-structured domains. However, weights in MPNNs act on features only, limiting their ability to capture structural patterns. We introduce a…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Message-passing has proved to be an effective way to design graph neural networks, as it is able to leverage both permutation equivariance and an inductive bias towards learning local structures in order to achieve good generalization.…

Graph neural networks (GNNs) based on message passing between neighboring nodes are known to be insufficient for capturing long-range interactions in graphs. In this project we study hierarchical message passing models that leverage a…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

This paper introduces E(n) Equivariant Message Passing Cellular Networks (EMPCNs), an extension of E(n) Equivariant Graph Neural Networks to CW-complexes. Our approach addresses two aspects of geometric message passing networks: 1)…

Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address…

This paper presents $\mathrm{E}(n)$ Equivariant Message Passing Simplicial Networks (EMPSNs), a novel approach to learning on geometric graphs and point clouds that is equivariant to rotations, translations, and reflections. EMPSNs can…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Spatial networks are networks whose graph topology is constrained by their embedded spatial space. Understanding the coupled spatial-graph properties is crucial for extracting powerful representations from spatial networks. Therefore,…

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of…

Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in…

Graph neural networks (GNNs) leverage message passing mechanisms to learn the topological features of graph data. Traditional GNNs learns node features in a spatial domain unrelated to the topology, which can hardly ensure topological…