相关论文: Deconstructing equivariant representations in mole…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

We survey the mathematical foundations of geometric deep learning, focusing on group equivariant and gauge equivariant neural networks. We develop gauge equivariant convolutional neural networks on arbitrary manifolds $\mathcal{M}$ using…

The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…

Graph neural networks (GNNs) have shown promise in learning unstructured mesh-based simulations of physical systems, including fluid dynamics. In tandem, geometric deep learning principles have informed the development of equivariant…

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…

Equivariances provide useful inductive biases in neural network modeling, with the translation equivariance of convolutional neural networks being a canonical example. Equivariances can be embedded in architectures through weight-sharing…

Overparameterized shallow neural networks admit substantial parameter redundancy: distinct parameter vectors may represent the same predictor due to hidden-unit permutations, rescalings, and related symmetries. As a result, geometric…

We focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling…

Encoding facts as representations of entities and binary relationships between them, as learned by knowledge graph representation models, is useful for various tasks, including predicting new facts, question answering, fact checking and…

Group equivariant neural networks have been explored in the past few years and are interesting from theoretical and practical standpoints. They leverage concepts from group representation theory, non-commutative harmonic analysis and…

We analyze the role of rotational equivariance in convolutional neural networks (CNNs) applied to spherical images. We compare the performance of the group equivariant networks known as S2CNNs and standard non-equivariant CNNs trained with…

Incorporating permutation equivariance into neural networks has proven to be useful in ensuring that models respect symmetries that exist in data. Symmetric tensors, which naturally appear in statistics, machine learning, and graph theory,…

In many real-world problems, collecting a large number of labeled samples is infeasible. Few-shot learning (FSL) is the dominant approach to address this issue, where the objective is to quickly adapt to novel categories in presence of a…

The task of shape space learning involves mapping a train set of shapes to and from a latent representation space with good generalization properties. Often, real-world collections of shapes have symmetries, which can be defined as…

Analyzing scalar and vector fields on the sphere, such as temperature or wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector…

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…

Given a collection of images, humans are able to discover landmarks by modeling the shared geometric structure across instances. This idea of geometric equivariance has been widely used for the unsupervised discovery of object landmark…

Incorporating Euclidean symmetries (e.g. rotation equivariance) as inductive biases into graph neural networks has improved their generalization ability and data efficiency in unbounded physical dynamics modeling. However, in various…

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they…

At present, there are a large number of quantum neural network models to deal with Euclidean spatial data, while little research have been conducted on non-Euclidean spatial data. In this paper, we propose a novel quantum graph…