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Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Chemical Physics · Physics 2024-09-27 Frederik Ø. Kjeldal , Janus J. Eriksen

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…

Machine Learning · Computer Science 2020-05-01 Carlos Esteves

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…

Machine Learning · Computer Science 2025-02-24 Longde Huang , Oleksandr Balabanov , Hampus Linander , Mats Granath , Daniel Persson , Jan E. Gerken

Convolutional neural networks owe much of their success to hard-coding translation equivariance. Quantum convolutional neural networks (QCNNs) have been proposed as near-term quantum analogues, but the relevant notion of translation depends…

Quantum Physics · Physics 2026-04-28 Dmitry Chirkov , Igor Lobanov

The Matrix-Element Method (MEM) has long been a cornerstone of data analysis in high-energy physics. It leverages theoretical knowledge of parton-level processes and symmetries to evaluate the likelihood of observed events. In parallel, the…

High Energy Physics - Phenomenology · Physics 2024-10-25 Daniel Maître , Vishal S. Ngairangbam , Michael Spannowsky

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these…

Materials Science · Physics 2024-04-30 Ravi Patel , Cosmin Safta , Reese E. Jones

In this work, we focus on using convolution neural networks (CNN) to perform object recognition on the event data. In object recognition, it is important for a neural network to be robust to the variations of the data during testing. For…

Computer Vision and Pattern Recognition · Computer Science 2019-12-02 Ziyun Wang

In many real-world applications of regression, conditional probability estimation, and uncertainty quantification, exploiting symmetries rooted in physics or geometry can dramatically improve generalization and sample efficiency. While…

Machine Learning · Computer Science 2025-05-28 Daniel Ordoñez-Apraez , Vladimir Kostić , Alek Fröhlich , Vivien Brandt , Karim Lounici , Massimiliano Pontil

At present, the great achievements of convolutional neural network(CNN) in feature and metric learning have attracted many researchers. However, the vast majority of deep network architectures have been used to represent based on real…

Computer Vision and Pattern Recognition · Computer Science 2019-03-26 Siwen Jiang , Wenxuan Wei , Shihao Guo , Hongguang Fu , Lei Huang

This work studies the design of neural networks that can process the weights or gradients of other neural networks, which we refer to as neural functional networks (NFNs). Despite a wide range of potential applications, including learned…

Machine Learning · Computer Science 2023-09-27 Allan Zhou , Kaien Yang , Kaylee Burns , Adriano Cardace , Yiding Jiang , Samuel Sokota , J. Zico Kolter , Chelsea Finn

The Symmetric group $S_{n}$ manifests itself in large classes of quantum systems as the invariance of certain characteristics of a quantum state with respect to permuting the qubits. The subgroups of $S_{n}$ arise, among many other…

Quantum Physics · Physics 2024-11-19 Sreetama Das , Filippo Caruso

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

Computational Engineering, Finance, and Science · Computer Science 2023-02-08 Weitao Du , He Zhang , Yuanqi Du , Qi Meng , Wei Chen , Bin Shao , Tie-Yan Liu

Reliable data quality monitoring is a key asset in delivering collision data suitable for physics analysis in any modern large-scale High Energy Physics experiment. This paper focuses on the use of artificial neural networks for supervised…

Data Analysis, Statistics and Probability · Physics 2018-08-03 Adrian Alan Pol , Gianluca Cerminara , Cecile Germain , Maurizio Pierini , Agrima Seth

Equivariant neural networks are designed to respect symmetries through their architecture, boosting generalization and sample efficiency when those symmetries are present in the data distribution. Real-world data, however, often departs…

Machine Learning · Computer Science 2025-12-12 Andrei Manolache , Luiz F. O. Chamon , Mathias Niepert

Geometric quantum machine learning uses the symmetries inherent in data to design tailored machine learning tasks with reduced search space dimension. The field has been well-studied recently in an effort to avoid barren plateau issues…

Quantum Physics · Physics 2025-07-14 Zachary P. Bradshaw , Ethan N. Evans , Matthew Cook , Margarite L. LaBorde

Equivariant deep learning architectures exploit symmetries in learning problems to improve the sample efficiency of neural-network-based models and their ability to generalise. However, when modelling real-world data, learning problems are…

Machine Learning · Statistics 2024-11-12 Matthew Ashman , Cristiana Diaconu , Adrian Weller , Wessel Bruinsma , Richard E. Turner

We investigate the optimization of neural networks on symmetric data, and compare the strategy of constraining the architecture to be equivariant to that of using data augmentation. Our analysis reveals that that the relative geometry of…

Machine Learning · Computer Science 2024-10-21 Oskar Nordenfors , Fredrik Ohlsson , Axel Flinth

Group Convolutional Neural Networks (G-CNNs) constrain learned features to respect the symmetries in the selected group, and lead to better generalization when these symmetries appear in the data. If this is not the case, however,…

Computer Vision and Pattern Recognition · Computer Science 2023-01-18 David W. Romero , Suhas Lohit

We propose a message passing neural network architecture designed to be equivariant to column and row permutations of a matrix. We illustrate its advantages over traditional architectures like multi-layer perceptrons (MLPs), convolutional…

Machine Learning · Computer Science 2022-02-01 Augusto Peres , Eduardo Dias , Luís Sarmento , Hugo Penedones

When neural networks are trained to classify a dataset, one finds a set of weights from which the network produces a label for each data point. We study the algorithmic complexity of finding a collision in a single-layer neural net, where a…