Related papers: Symmetry-Based Structured Matrices for Efficient A…
Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…
The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…
We introduce a method to design a computationally efficient $G$-invariant neural network that approximates functions invariant to the action of a given permutation subgroup $G \leq S_n$ of the symmetric group on input data. The key element…
Deep learning has achieved a remarkable performance breakthrough in several fields, most notably in speech recognition, natural language processing, and computer vision. In particular, convolutional neural network (CNN) architectures…
Graph Neural Networks (GNNs) have demonstrated commendable performance for graph-structured data. Yet, GNNs are often vulnerable to adversarial structural attacks as embedding generation relies on graph topology. Existing efforts are…
The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…
Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…
Capturing long-range dependencies in feature representations is crucial for many visual recognition tasks. Despite recent successes of deep convolutional networks, it remains challenging to model non-local context relations between visual…
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…
We present a general theory of Group equivariant Convolutional Neural Networks (G-CNNs) on homogeneous spaces such as Euclidean space and the sphere. Feature maps in these networks represent fields on a homogeneous base space, and layers…
Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…
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…
Simplicial map neural networks (SMNNs) are topology-based neural networks with interesting properties such as universal approximation ability and robustness to adversarial examples under appropriate conditions. However, SMNNs present some…
Inspired by the success of Convolutional Neural Networks (CNNs) for supervised prediction in images, we design the Deconvolutional Generative Model (DGM), a new probabilistic generative model whose inference calculations correspond to those…
We present a PDE-based framework that generalizes Group equivariant Convolutional Neural Networks (G-CNNs). In this framework, a network layer is seen as a set of PDE-solvers where geometrically meaningful PDE-coefficients become the…
Equivariance of linear neural network layers is well studied. In this work, we relax the equivariance condition to only be true in a projective sense. We propose a way to construct a projectively equivariant neural network through building…
Incorporating group symmetries via equivariance into neural networks has emerged as a robust approach for overcoming the efficiency and data demands of modern deep learning. While most existing approaches, such as group convolutions and…
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…
The inference and training stages of Graph Neural Networks (GNNs) are often dominated by the time required to compute a long sequence of matrix multiplications between the sparse graph adjacency matrix and its embedding. To accelerate these…
We study the problem of finding structured low-rank matrices using nuclear norm regularization where the structure is encoded by a linear map. In contrast to most known approaches for linearly structured rank minimization, we do not (a) use…