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Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

机器学习 · 计算机科学 2023-03-01 Yi-Lun Liao , Tess Smidt

We study the natural function space for infinitely wide two-layer neural networks with ReLU activation (Barron space) and establish different representation formulae. In two cases, we describe the space explicitly up to isomorphism. Using a…

机器学习 · 统计学 2021-06-07 Weinan E , Stephan Wojtowytsch

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…

机器学习 · 计算机科学 2020-11-25 Benjamin Kurt Miller , Mario Geiger , Tess E. Smidt , Frank Noé

Despite the successes of deep learning in computer vision, difficulties persist in recognizing objects that have undergone group-symmetric transformations rarely seen during training$\unicode{x2013}$for example objects seen in unusual…

计算机视觉与模式识别 · 计算机科学 2026-03-11 Minh Dinh , Stéphane Deny

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of…

机器学习 · 计算机科学 2024-12-10 Ya-Wei Eileen Lin , Ronen Talmon , Ron Levie

Numerous invariant (or equivariant) neural networks have succeeded in handling invariant data such as point clouds and graphs. However, a generalization theory for the neural networks has not been well developed, because several essential…

机器学习 · 统计学 2021-06-22 Akiyoshi Sannai , Masaaki Imaizumi , Makoto Kawano

Recently, learning equivariant representations has attracted considerable research attention. Dieleman et al. introduce four operations which can be inserted into convolutional neural network to learn deep representations equivariant to…

计算机视觉与模式识别 · 计算机科学 2018-03-01 Junying Li , Zichen Yang , Haifeng Liu , Deng Cai

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this…

机器学习 · 计算机科学 2023-06-06 Omri Puny , Derek Lim , Bobak T. Kiani , Haggai Maron , Yaron Lipman

Equivariant neural networks have been widely used in a variety of applications due to their ability to generalize well in tasks where the underlying data symmetries are known. Despite their successes, such networks can be difficult to…

Convolutional networks are successful, but they have recently been outperformed by new neural networks that are equivariant under rotations and translations. These new networks work better because they do not struggle with learning each…

计算机视觉与模式识别 · 计算机科学 2021-02-16 Philip Müller , Vladimir Golkov , Valentina Tomassini , Daniel Cremers

Convolutions encode equivariance symmetries into neural networks leading to better generalisation performance. However, symmetries provide fixed hard constraints on the functions a network can represent, need to be specified in advance, and…

机器学习 · 计算机科学 2023-10-11 Tycho F. A. van der Ouderaa , Alexander Immer , Mark van der Wilk

Deep neural network with rectified linear units (ReLU) is getting more and more popular recently. However, the derivatives of the function represented by a ReLU network are not continuous, which limit the usage of ReLU network to situations…

机器学习 · 计算机科学 2020-12-03 Bo Li , Shanshan Tang , Haijun Yu

We study the approximation of functions which are invariant with respect to certain permutations of the input indices using flow maps of dynamical systems. Such invariant functions includes the much studied translation-invariant ones…

机器学习 · 计算机科学 2022-08-19 Qianxiao Li , Ting Lin , Zuowei Shen

Performance of neural networks can be significantly improved by encoding known invariance for particular tasks. Many image classification tasks, such as those related to cellular imaging, exhibit invariance to rotation. We present a novel…

机器学习 · 统计学 2018-06-01 Benjamin Chidester , Minh N. Do , Jian Ma

For the past 30 years or so, machine learning has stimulated a great deal of research in the study of approximation capabilities (expressive power) of a multitude of processes, such as approximation by shallow or deep neural networks,…

机器学习 · 计算机科学 2025-01-07 Hrushikesh Mhaskar

Incorporating symmetry as an inductive bias into neural network architecture has led to improvements in generalization, data efficiency, and physical consistency in dynamics modeling. Methods such as CNNs or equivariant neural networks use…

机器学习 · 计算机科学 2022-06-17 Rui Wang , Robin Walters , Rose Yu

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…

机器学习 · 计算机科学 2023-03-06 Matthias Rath , Alexandru Paul Condurache

Equivariant and invariant deep learning models have been developed to exploit intrinsic symmetries in data, demonstrating significant effectiveness in certain scenarios. However, these methods often suffer from limited representation…

计算机视觉与模式识别 · 计算机科学 2025-05-27 Yulu Bai , Jiahong Fu , Qi Xie , Deyu Meng

Equivariant neural networks have proven to be effective for tasks with known underlying symmetries. However, optimizing equivariant networks can be tricky and best training practices are less established than for standard networks. In…

机器学习 · 计算机科学 2025-11-04 YuQing Xie , Tess Smidt

The translational equivariant nature of Convolutional Neural Networks (CNNs) is a reason for its great success in computer vision. However, networks do not enjoy more general equivariance properties such as rotation or scaling, ultimately…

计算机视觉与模式识别 · 计算机科学 2023-03-02 Zikai Sun , Thierry Blu