相关论文: Geometric and Physical Quantities Improve E(3) Equ…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

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…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

Most current deep learning models equivariant to $O(n)$ or $SO(n)$ either consider mostly scalar information such as distances and angles or have a very high computational complexity. In this work, we test a few novel message passing graph…

Group equivariant neural networks have been explored in the past few years and are interesting from theoretical and practical standpoints. They leverage concepts from group representation theory, non-commutative harmonic analysis and…

This paper presents a novel framework for non-linear equivariant neural network layers on homogeneous spaces. The seminal work of Cohen et al. on equivariant $G$-CNNs on homogeneous spaces characterized the representation theory of such…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

Many problems in computer vision and machine learning can be cast as learning on hypergraphs that represent higher-order relations. Recent approaches for hypergraph learning extend graph neural networks based on message passing, which is…

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…

Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue.…

Euclidean deep learning is often inadequate for addressing real-world signals where the representation space is irregular and curved with complex topologies. Interpreting the geometric properties of such feature spaces has become paramount…

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of…

Graph neural networks (GNNs) are emerging machine learning models on graphs. Permutation-equivariance and proximity-awareness are two important properties highly desirable for GNNs. Both properties are needed to tackle some challenging…

A wide range of techniques have been proposed in recent years for designing neural networks for 3D data that are equivariant under rotation and translation of the input. Most approaches for equivariance under the Euclidean group…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…

Scene graphs have been proven to be useful for various scene understanding tasks due to their compact and explicit nature. However, existing approaches often neglect the importance of maintaining the symmetry-preserving property when…

Steerable convolutional neural networks (CNNs) provide a general framework for building neural networks equivariant to translations and transformations of an origin-preserving group $G$, such as reflections and rotations. They rely on…

Motivated by objects such as electric fields or fluid streams, we study the problem of learning stochastic fields, i.e. stochastic processes whose samples are fields like those occurring in physics and engineering. Considering general…

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…