Related papers: E(n) Equivariant Graph Neural Networks
Graph neural networks (GNNs) provide a powerful and scalable solution for modeling continuous spatial data. However, they often rely on Euclidean distances to construct the input graphs. This assumption can be improbable in many real-world…
The translation equivariance of convolutions can make convolutional neural networks translation equivariant or invariant. Equivariance to other transformations (e.g. rotations, affine transformations, scalings) may also be desirable as soon…
Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…
Quantum neural network architectures that have little-to-no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by…
Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…
This paper pertains to an emerging machine learning paradigm: learning higher-order functions, i.e. functions whose inputs are functions themselves, $\textit{particularly when these inputs are Neural Networks (NNs)}$. With the growing…
This work introduces E3x, a software package for building neural networks that are equivariant with respect to the Euclidean group $\mathrm{E}(3)$, consisting of translations, rotations, and reflections of three-dimensional space. Compared…
Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this…
Distinguishing the automorphic equivalence of nodes in a graph plays an essential role in many scientific domains, e.g., computational biologist and social network analysis. However, existing graph neural networks (GNNs) fail to capture…
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…
Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A…
Equivariance of neural networks to transformations helps to improve their performance and reduce generalization error in computer vision tasks, as they apply to datasets presenting symmetries (e.g. scalings, rotations, translations). The…
Learning transformation invariant representations of visual data is an important problem in computer vision. Deep convolutional networks have demonstrated remarkable results for image and video classification tasks. However, they have…
Graph neural networks that model 3D data, such as point clouds or atoms, are typically desired to be $SO(3)$ equivariant, i.e., equivariant to 3D rotations. Unfortunately equivariant convolutions, which are a fundamental operation for…
Graph processes exhibit a temporal structure determined by the sequence index and and a spatial structure determined by the graph support. To learn from graph processes, an information processing architecture must then be able to exploit…
Traditional supervised learning aims to learn an unknown mapping by fitting a function to a set of input-output pairs with a fixed dimension. The fitted function is then defined on inputs of the same dimension. However, in many settings,…
Spectral graph neural networks (GNNs) learn graph representations via spectral-domain graph convolutions. However, most existing spectral graph filters are scalar-to-scalar functions, i.e., mapping a single eigenvalue to a single filtered…
Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are…
Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…
Recently, learning equivariant representations has attracted considerable research attention. Dieleman et al. introduce four operations which can be inserted into convolutional neural network to learn deep representations equivariant to…