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Neural network force fields have significantly advanced ab initio atomistic simulations across diverse fields. However, their application in the realm of magnetic materials is still in its early stage due to challenges posed by the subtle…

材料科学 · 物理学 2024-02-08 Zilong Yuan , Zhiming Xu , He Li , Xinle Cheng , Honggeng Tao , Zechen Tang , Zhiyuan Zhou , Wenhui Duan , Yong Xu

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

Neural networks that are equivariant to rotations, translations, reflections, and permutations on n-dimensional geometric space have shown promise in physical modeling for tasks such as accurately but inexpensively modeling complex…

机器学习 · 计算机科学 2023-01-25 Yuanqing Wang , John D. Chodera

The effectiveness of Convolutional Neural Networks (CNNs) has been substantially attributed to their built-in property of translation equivariance. However, CNNs do not have embedded mechanisms to handle other types of transformations. In…

计算机视觉与模式识别 · 计算机科学 2020-02-07 Ivan Sosnovik , Michał Szmaja , Arnold Smeulders

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

The existence of symmetries in complex networks has a significant effect on network dynamic behaviour. Nevertheless, beyond topological symmetry, one should consider the fact that real-world networks are exposed to fluctuations or errors,…

物理与社会 · 物理学 2021-09-02 Gemma Rosell-Tarragó , Albert Díaz-Guilera

Invariances to translations have imbued convolutional neural networks with powerful generalization properties. However, we often do not know a priori what invariances are present in the data, or to what extent a model should be invariant to…

机器学习 · 计算机科学 2020-12-02 Gregory Benton , Marc Finzi , Pavel Izmailov , Andrew Gordon Wilson

Recent works have highlighted scale invariance or symmetry that is present in the weight space of a typical deep network and the adverse effect that it has on the Euclidean gradient based stochastic gradient descent optimization. In this…

机器学习 · 计算机科学 2015-11-10 Vijay Badrinarayanan , Bamdev Mishra , Roberto Cipolla

In the recent application of scientific modeling, machine learning models are largely applied to facilitate computational simulations of fluid systems. Rotation symmetry is a general property for most symmetric fluid systems. However, in…

计算工程、金融与科学 · 计算机科学 2020-05-12 Liyao Gao , Yifan Du , Hongshan Li , Guang Lin

Feature extraction with convolutional neural networks (CNNs) is a popular method to represent images for machine learning tasks. These representations seek to capture global image content, and ideally should be independent of geometric…

机器学习 · 计算机科学 2022-03-03 Jake Lee , Junfeng Yang , Zhangyang Wang

Wavelet scattering networks, which are convolutional neural networks (CNNs) with fixed filters and weights, are promising tools for image analysis. Imposing symmetry on image statistics can improve human interpretability, aid in…

计算机视觉与模式识别 · 计算机科学 2021-04-26 Andrew K. Saydjari , Douglas P. Finkbeiner

The inverse problem of electrical resistivity surveys (ERSs) is difficult because of its nonlinear and ill-posed nature. For this task, traditional linear inversion methods still face challenges such as suboptimal approximation and initial…

计算机视觉与模式识别 · 计算机科学 2020-06-29 Bin Liu , Qian Guo , Shucai Li , Benchao Liu , Yuxiao Ren , Yonghao Pang , Xu Guo , Lanbo Liu , Peng Jiang

Most existing neural networks for learning graphs address permutation invariance by conceiving of the network as a message passing scheme, where each node sums the feature vectors coming from its neighbors. We argue that this imposes a…

机器学习 · 计算机科学 2018-01-09 Risi Kondor , Hy Truong Son , Horace Pan , Brandon Anderson , Shubhendu Trivedi

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations.…

机器学习 · 计算机科学 2018-10-30 Maurice Weiler , Mario Geiger , Max Welling , Wouter Boomsma , Taco Cohen

Complex networks are frequently employed to model physical or virtual complex systems. When certain entities exist across multiple systems simultaneously, unveiling their corresponding relationships across the networks becomes crucial. This…

物理与社会 · 物理学 2025-04-16 Rui Tang , Ziyun Yong , Shuyu Jiang , Xingshu Chen , Yaofang Liu , Yi-Cheng Zhang , Gui-Quan Sun , Wei Wang

Euclidean deep learning is often inadequate for addressing real-world signals where the representation space is irregular and curved with complex topologies. Interpreting the geometric properties of such feature spaces has become paramount…

计算机视觉与模式识别 · 计算机科学 2024-09-12 Ramzan Basheer , Deepak Mishra

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

Recurrent neural networks have gained widespread use in modeling sequential data. Learning long-term dependencies using these models remains difficult though, due to exploding or vanishing gradients. In this paper, we draw connections…

机器学习 · 统计学 2019-02-27 Bo Chang , Minmin Chen , Eldad Haber , Ed H. Chi

Despite the phenomenal success of deep neural networks in a broad range of learning tasks, there is a lack of theory to understand the way they work. In particular, Convolutional Neural Networks (CNNs) are known to perform much better than…

机器学习 · 计算机科学 2020-02-05 Stéphane d'Ascoli , Levent Sagun , Joan Bruna , Giulio Biroli

Equivariant neural networks incorporate symmetries into their architecture, achieving higher generalization performance. However, constructing equivariant neural networks typically requires prior knowledge of data types and symmetries,…

机器学习 · 计算机科学 2024-10-15 Lexiang Hu , Yikang Li , Zhouchen Lin