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In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy…

Computational Engineering, Finance, and Science · Computer Science 2024-10-08 Ziduo Yang , Xian Wang , Yifan Li , Qiujie Lv , Calvin Yu-Chian Chen , Lei Shen

Group equivariant neural networks are growing in importance owing to their ability to generalise well in applications where the data has known underlying symmetries. Recent characterisations of a class of these networks that use high-order…

Machine Learning · Computer Science 2024-12-17 Edward Pearce-Crump , William J. Knottenbelt

Self-supervised image denoising methods have garnered significant research attention in recent years, for this kind of method reduces the requirement of large training datasets. Compared to supervised methods, self-supervised methods rely…

Computer Vision and Pattern Recognition · Computer Science 2025-05-27 Hanze Liu , Jiahong Fu , Qi Xie , Deyu Meng

Equivariance is a powerful inductive bias in neural networks, improving generalisation and physical consistency. Recently, however, non-equivariant models have regained attention, due to their better runtime performance and imperfect…

Machine Learning · Computer Science 2026-05-27 Torben Berndt , Jan Stühmer

Developing robust and interpretable vision systems is a crucial step towards trustworthy artificial intelligence. In this regard, a promising paradigm considers embedding task-required invariant structures, e.g., geometric invariance, in…

Computer Vision and Pattern Recognition · Computer Science 2024-04-12 Shuren Qi , Yushu Zhang , Chao Wang , Zhihua Xia , Xiaochun Cao , Jian Weng

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…

Machine Learning · Computer Science 2022-11-15 Tycho F. A. van der Ouderaa , David W. Romero , Mark van der Wilk

Equivariant neural networks, whose hidden features transform according to representations of a group G acting on the data, exhibit training efficiency and an improved generalisation performance. In this work, we extend group invariant and…

Machine Learning · Computer Science 2024-04-15 Robin Winter , Marco Bertolini , Tuan Le , Frank Noé , Djork-Arné Clevert

In this paper, we introduce group convolutional neural networks (GCNNs) equivariant to color variation. GCNNs have been designed for a variety of geometric transformations from 2D and 3D rotation groups, to semi-groups such as scale.…

Computer Vision and Pattern Recognition · Computer Science 2026-04-14 Yulong Yang , Felix O'Mahony , Christine Allen-Blanchette

Thanks to their improved data efficiency, equivariant neural networks have gained increased interest in the deep learning community. They have been successfully applied in the medical domain where symmetries in the data can be effectively…

Machine Learning · Computer Science 2020-07-09 Mirgahney Mohamed , Gabriele Cesa , Taco S. Cohen , Max Welling

We study how group symmetry helps improve data efficiency and generalization for end-to-end differentiable planning algorithms when symmetry appears in decision-making tasks. Motivated by equivariant convolution networks, we treat the path…

Machine Learning · Computer Science 2023-05-02 Linfeng Zhao , Xupeng Zhu , Lingzhi Kong , Robin Walters , Lawson L. S. Wong

Although group convolutional networks are able to learn powerful representations based on symmetry patterns, they lack explicit means to learn meaningful relationships among them (e.g., relative positions and poses). In this paper, we…

Computer Vision and Pattern Recognition · Computer Science 2020-07-01 David W. Romero , Erik J. Bekkers , Jakub M. Tomczak , Mark Hoogendoorn

Respecting the geometry of the underlying system and exploiting its symmetry have been driving concepts in deriving modern geometric filters for inertial navigation systems (INSs). Despite their success, the explicit treatment of inertial…

Robotics · Computer Science 2024-07-22 Alessandro Fornasier

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…

Computer Vision and Pattern Recognition · Computer Science 2021-04-26 Andrew K. Saydjari , Douglas P. Finkbeiner

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant…

Machine Learning · Computer Science 2023-11-09 Haiyang Yu , Zhao Xu , Xiaofeng Qian , Xiaoning Qian , Shuiwang Ji

Equivariant Graph Neural Networks (GNNs) have significantly advanced the modeling of 3D molecular structure by leveraging group representations. However, their message passing, heavily relying on Clebsch-Gordan tensor product convolutions,…

Machine Learning · Computer Science 2025-09-30 Junyi An , Xinyu Lu , Chao Qu , Yunfei Shi , Peijia Lin , Qianwei Tang , Licheng Xu , Fenglei Cao , Yuan Qi

We introduce a general method for achieving robust group-invariance in group-equivariant convolutional neural networks ($G$-CNNs), which we call the $G$-triple-correlation ($G$-TC) layer. The approach leverages the theory of the…

Machine Learning · Computer Science 2024-01-29 Sophia Sanborn , Nina Miolane

Group equivariant neural networks have proven effective in modelling a wide range of tasks where the data lives in a classical geometric space and exhibits well-defined group symmetries. However, these networks are not suitable for learning…

Machine Learning · Computer Science 2025-05-26 Edward Pearce-Crump

The principle of equivariance to symmetry transformations enables a theoretically grounded approach to neural network architecture design. Equivariant networks have shown excellent performance and data efficiency on vision and medical…

Machine Learning · Computer Science 2019-05-15 Taco S. Cohen , Maurice Weiler , Berkay Kicanaoglu , Max Welling

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness -- that is, the universal approximation property over the space of equivariant functions -- the network must…

Machine Learning · Computer Science 2025-10-16 Jiacheng Cen , Anyi Li , Ning Lin , Tingyang Xu , Yu Rong , Deli Zhao , Zihe Wang , Wenbing Huang

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

Soft Condensed Matter · Physics 2024-05-29 Francesco Saverio Pezzicoli , Guillaume Charpiat , François P. Landes