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Convolution Neural Networks on Graphs are important generalization and extension of classical CNNs. While previous works generally assumed that the graph structures of samples are regular with unified dimensions, in many applications, they…

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

Many quantities we are interested in predicting are geometric tensors; we refer to this class of problems as geometric prediction. Attempts to perform geometric prediction in real-world scenarios have been limited to approximating them…

Learning to represent and simulate the dynamics of physical systems is a crucial yet challenging task. Existing equivariant Graph Neural Network (GNN) based methods have encapsulated the symmetry of physics, \emph{e.g.}, translations,…

Equivariant neural networks are a class of neural networks designed to preserve symmetries inherent in the data. In this paper, we introduce a general method for modifying a neural network to enforce equivariance, a process we refer to as…

Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with…

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…

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…

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…

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such…

Neural networks that are equivariant to rotations, translations, reflections, and permutations on n-dimensional geometric space have shown promise in physical modeling for tasks such as accurately but inexpensively modeling complex…

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…

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to…

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate…

We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2…

Graph neural networks (GNNs) have achieved remarkable success in molecular property prediction. However, traditional graph representations struggle to effectively encode the inherent 3D spatial structures of molecules, as molecular…

Regular group convolutional neural networks (G-CNNs) have been shown to increase model performance and improve equivariance to different geometrical symmetries. This work addresses the problem of SE(3), i.e., roto-translation equivariance,…

Equivariant network architectures are a well-established tool for predicting invariant or equivariant quantities. However, almost all learning problems considered in this context feature a global symmetry, i.e. each point of the underlying…

We develop a theory of category-equivariant neural networks (CENNs) that unifies group/groupoid-equivariant networks, poset/lattice-equivariant networks, graph and sheaf neural networks. Equivariance is formulated as naturality in a…

3D Convolutional Neural Networks are sensitive to transformations applied to their input. This is a problem because a voxelized version of a 3D object, and its rotated clone, will look unrelated to each other after passing through to the…