相关论文: Relaxed Equivariant Graph Neural Networks

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very…

Point cloud normal estimation is a fundamental task in 3D geometry processing. While recent learning-based methods achieve notable advancements in normal prediction, they often overlook the critical aspect of equivariance. This results in…

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…

Convolutional Neural Networks (CNNs) traditionally encode translation equivariance via the convolution operation. Generalization to other transformations has recently received attraction to encode the knowledge of the data geometry in group…

Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as $\textit{2.5D graphs}$, graphs whose nodes are nucleotides and…

Invariance and equivariance to the rotation group have been widely discussed in the 3D deep learning community for pointclouds. Yet most proposed methods either use complex mathematical tools that may limit their accessibility, or are tied…

Geometric Graph Neural Networks (GNNs) and Transformers have become state-of-the-art for learning from 3D protein structures. However, their reliance on message passing prevents them from capturing the hierarchical interactions that govern…

Analyzing scalar and vector fields on the sphere, such as temperature or wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector…

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…

Real-world geometry and 3D vision tasks are replete with challenging symmetries that defy tractable analytical expression. In this paper, we introduce Neural Isometries, an autoencoder framework which learns to map the observation space to…

Equivariant Graph Neural Networks (GNNs) that incorporate E(3) symmetry have achieved significant success in various scientific applications. As one of the most successful models, EGNN leverages a simple scalarization technique to perform…

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…

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 propose a framework to combine strong non-linear expressiveness with strict SO(3)-equivariance in prediction of the electronic-structure Hamiltonian, by exploring the mathematical relationships between SO(3)-invariant and…

Symmetry breaking for graphs and other combinatorial objects is notoriously hard. On the one hand, complete symmetry breaks are exponential in size. On the other hand, current, state-of-the-art, partial symmetry breaks are often considered…

Group theory has been used in machine learning to provide a theoretically grounded approach for incorporating known symmetry transformations in tasks from robotics to protein modeling. In these applications, equivariant neural networks use…

Heterogeneous graphs offer powerful data representations for traffic, given their ability to model the complex interaction effects among a varying number of traffic participants and the underlying road infrastructure. With the recent advent…

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary…

We present a morphological-symmetry-equivariant heterogeneous graph neural network, namely MS-HGNN, for robotic dynamics learning, that integrates robotic kinematic structures and morphological symmetries into a single graph network. These…