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Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant…

Invariance has recently proven to be a powerful inductive bias in machine learning models. One such class of predictive or generative models are tensor networks. We introduce a new numerical algorithm to construct a basis of tensors that…

We provide a general self-attention formulation to impose group equivariance to arbitrary symmetry groups. This is achieved by defining positional encodings that are invariant to the action of the group considered. Since the group acts on…

We address the problem of improving the performance and in particular the sample complexity of deep neural networks by enforcing and guaranteeing invariances to symmetry transformations rather than learning them from data. Group-equivariant…

Graph Neural Networks (GNN) come in many flavors, but should always be either invariant (permutation of the nodes of the input graph does not affect the output) or equivariant (permutation of the input permutes the output). In this paper,…

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant…

In recent years, deep learning techniques have shown great success in various tasks related to inverse problems, where a target quantity of interest can only be observed through indirect measurements by a forward operator. Common approaches…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Equivariant neural networks (ENNs) are graph neural networks embedded in $\mathbb{R}^3$ and are well suited for predicting molecular properties. The ENN library e3nn has customizable convolutions, which can be designed to depend only on…

How can prior knowledge on the transformation invariances of a domain be incorporated into the architecture of a neural network? We propose Equivariant Transformers (ETs), a family of differentiable image-to-image mappings that improve the…

The explicit incorporation of task-specific inductive biases through symmetry has emerged as a general design precept in the development of high-performance machine learning models. For example, group equivariant neural networks have…

This paper proposes a method to construct pretext tasks for self-supervised learning on group equivariant neural networks. Group equivariant neural networks are the models whose structure is restricted to commute with the transformations on…

This work presents the first statistical performance guarantees for group-invariant generative models. Many real data, such as images and molecules, are invariant to certain group symmetries, which can be taken advantage of to learn more…

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,…

We introduce a novel architecture for graph networks which is equivariant to any transformation in the coordinate embeddings that preserves the distance between neighbouring nodes. In particular, it is equivariant to the Euclidean and…

Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly…

Employing equivariance in neural networks leads to greater parameter efficiency and improved generalization performance through the encoding of domain knowledge in the architecture; however, the majority of existing approaches require an a…

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…

Deploying 3D graph neural networks (GNNs) that are equivariant to 3D rotations (the group SO(3)) on edge devices is challenging due to their high computational cost. This paper addresses the problem by compressing and accelerating an…

Current generative models, such as autoregressive and diffusion approaches, decompose high-dimensional data distribution learning into a series of simpler subtasks. However, inherent conflicts arise during the joint optimization of these…