Related papers: E(n) Equivariant Graph Neural Networks

Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant…

Being able to identify regions within or around proteins, to which ligands can potentially bind, is an essential step to develop new drugs. Binding site identification methods can now profit from the availability of large amounts of 3D…

We investigate machine learning approaches to approximating the \emph{domination number} of graphs, the minimum size of a dominating set. Exact computation of this parameter is NP-hard, restricting classical methods to small instances. We…

Deploying 3D graph neural networks (GNNs) that are equivariant to 3D rotations (the group SO(3)) on edge devices is challenging due to their high computational cost. This paper addresses the problem by compressing and accelerating an…

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

Graph neural networks (GNN) are increasingly used to classify EEG for tasks such as emotion recognition, motor imagery and neurological diseases and disorders. A wide range of methods have been proposed to design GNN-based classifiers.…

Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…

In this work we investigate how to achieve equivariance to input transformations in deep networks, purely from data, without being given a model of those transformations. Convolutional Neural Networks (CNNs), for example, are equivariant to…

Convolutional Neural Networks(CNN) are inherently equivariant under translations, however, they do not have an equivalent embedded mechanism to handle other transformations such as rotations and change in scale. Several approaches exist…

Graphs representation learning has been a very active research area in recent years. The goal of graph representation learning is to generate graph representation vectors that capture the structure and features of large graphs accurately.…

In this paper, we utilize hyperspheres and regular $n$-simplexes and propose an approach to learning deep features equivariant under the transformations of $n$D reflections and rotations, encompassed by the powerful group of O$(n)$. Namely,…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Graph representation learning has attracted much attention in supporting high quality candidate search at scale. Despite its effectiveness in learning embedding vectors for objects in the user-item interaction network, the computational…

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the…

Recent work has shown the utility of developing machine learning models that respect the structure and symmetries of eigenvectors. These works promote sign invariance, since for any eigenvector v the negation -v is also an eigenvector.…

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN)…

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

Previous models for learning entity and relationship embeddings of knowledge graphs such as TransE, TransH, and TransR aim to explore new links based on learned representations. However, these models interpret relationships as simple…

The translational equivariant nature of Convolutional Neural Networks (CNNs) is a reason for its great success in computer vision. However, networks do not enjoy more general equivariance properties such as rotation or scaling, ultimately…

Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them…