Related papers: FAENet: Frame Averaging Equivariant GNN for Materi…
Graph neural networks (GNNs) have become a workhorse approach for learning from data defined over irregular domains, typically by implicitly assuming that the data structure is represented by a homophilic graph. However, recent works have…
Graph neural networks (GNNs) are commonly described as being permutation equivariant with respect to node relabeling in the graph. This symmetry of GNNs is often compared to the translation equivariance of Euclidean convolution neural…
We introduce two federated learning frameworks for the classical SPDnet model operating on symmetric positive definite (SPD) matrices with Stiefel-constrained parameters. Unlike standard Euclidean averaging, which violates orthogonality,…
The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…
Graph neural networks (GNNs) have become a prevalent framework for graph tasks. Many recent studies have proposed the use of graph convolution methods over the numerous subgraphs of each graph, a concept known as subgraph graph neural…
Equivariant Graph Neural Networks (GNNs) are essential for physically consistent molecular simulations but suffer from high computational costs and memory bottlenecks, especially with high-order representations. While low-bit quantization…
This work presents FG-Net, a general deep learning framework for large-scale point clouds understanding without voxelizations, which achieves accurate and real-time performance with a single NVIDIA GTX 1080 GPU. First, a novel noise and…
Symmetry learning has proven to be an effective approach for extracting the hidden structure of data, with the concept of equivariance relation playing the central role. However, most of the current studies are built on architectural theory…
In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation…
Graph matching is a commonly used technique in computer vision and pattern recognition. Recent data-driven approaches have improved the graph matching accuracy remarkably, whereas some traditional algorithm-based methods are more robust to…
Graphs are one of the most important data structures for representing pairwise relations between objects. Specifically, a graph embedded in a Euclidean space is essential to solving real problems, such as physical simulations. A crucial…
A common approach to define convolutions on meshes is to interpret them as a graph and apply graph convolutional networks (GCNs). Such GCNs utilize isotropic kernels and are therefore insensitive to the relative orientation of vertices and…
Subsampling is used in convolutional neural networks (CNNs) in the form of pooling or strided convolutions, to reduce the spatial dimensions of feature maps and to allow the receptive fields to grow exponentially with depth. However, it is…
The majority of model-based learned image reconstruction methods in medical imaging have been limited to uniform domains, such as pixelated images. If the underlying model is solved on nonuniform meshes, arising from a finite element method…
Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…
Deep neural networks (DNNs) are essential for performing advanced tasks on edge or mobile devices, yet their deployment is often hindered by severe resource constraints, including limited memory, energy, and computational power. While…
In many applications, we desire neural networks to exhibit invariance or equivariance to certain groups due to symmetries inherent in the data. Recently, frame-averaging methods emerged to be a unified framework for attaining symmetries…
Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries. Recent works have led to a surge in the development of…
Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…
This study introduces a novel Graph Neural Network (GNN) architecture that leverages infrared and collinear (IRC) safety and equivariance to enhance the analysis of collider data for Beyond the Standard Model (BSM) discoveries. By…