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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…

化学物理 · 物理学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

量子物理 · 物理学 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…

高能物理 - 唯象学 · 物理学 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…

材料科学 · 物理学 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…

计算机视觉与模式识别 · 计算机科学 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…

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…

计算机视觉与模式识别 · 计算机科学 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…

机器学习 · 计算机科学 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…

量子物理 · 物理学 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…

计算工程、金融与科学 · 计算机科学 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…

数据分析、统计与概率 · 物理学 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…

机器学习 · 计算机科学 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…

量子物理 · 物理学 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…

机器学习 · 统计学 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…

机器学习 · 计算机科学 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,…

计算机视觉与模式识别 · 计算机科学 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…

机器学习 · 计算机科学 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…