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There has been recent interest in novel Clifford geometric invariants of linear transformations. This motivates the investigation of such invariants for a certain type of geometric transformation of interest in the context of root systems,…

机器学习 · 计算机科学 2024-05-28 Siqi Chen , Pierre-Philippe Dechant , Yang-Hui He , Elli Heyes , Edward Hirst , Dmitrii Riabchenko

This study utilizes community structures to address node degree biases in message-passing (MP) via learnable graph augmentations and novel graph transformers. Recent augmentation-based methods showed that MP neural networks often perform…

机器学习 · 计算机科学 2023-12-29 Van Thuy Hoang , O-Joun Lee

Graph neural network have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures in the graph such as functional groups and molecular geometry. At each propagation…

机器学习 · 计算机科学 2020-02-25 Daniel Flam-Shepherd , Tony Wu , Pascal Friederich , Alan Aspuru-Guzik

Hypergraph representations are both more efficient and better suited to describe data characterized by relations between two or more objects. In this work, we present a new graph neural network based on message passing capable of processing…

机器学习 · 计算机科学 2022-09-19 Sajjad Heydari , Lorenzo Livi

The inclusion of symmetries as an inductive bias, known as equivariance, often improves generalization on geometric data (e.g. grids, sets, and graphs). However, equivariant architectures are usually highly constrained, designed for…

机器学习 · 计算机科学 2026-03-23 Abhinav Goel , Derek Lim , Hannah Lawrence , Stefanie Jegelka , Ningyuan Huang

Invariant and equivariant networks have been successfully used for learning images, sets, point clouds, and graphs. A basic challenge in developing such networks is finding the maximal collection of invariant and equivariant linear layers.…

机器学习 · 计算机科学 2019-05-01 Haggai Maron , Heli Ben-Hamu , Nadav Shamir , Yaron Lipman

Subsampling is used in convolutional neural networks (CNNs) in the form of pooling or strided convolutions, to reduce the spatial dimensions of feature maps and to allow the receptive fields to grow exponentially with depth. However, it is…

机器学习 · 计算机科学 2021-06-11 Jin Xu , Hyunjik Kim , Tom Rainforth , Yee Whye Teh

Group equivariance has emerged as a valuable inductive bias in deep learning, enhancing generalization, data efficiency, and robustness. Classically, group equivariant methods require the groups of interest to be known beforehand, which may…

Problems involving geometric data arise in physics, chemistry, robotics, computer vision, and many other fields. Such data can take numerous forms, for instance points, direction vectors, translations, or rotations, but to date there is no…

机器学习 · 计算机科学 2023-11-21 Johann Brehmer , Pim de Haan , Sönke Behrends , Taco Cohen

For approximate inference in the generalized quadratic equations model, many state-of-the-art algorithms lack any prior knowledge of the target signal structure, exhibits slow convergence, and can not handle any analytic prior knowledge of…

信息论 · 计算机科学 2024-02-27 Huimin Zhu

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

Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…

机器学习 · 计算机科学 2021-07-14 Bowen Jing , Stephan Eismann , Pratham N. Soni , Ron O. Dror

Message Passing Neural Networks (MPNNs) have emerged as the {\em de facto} standard in graph representation learning. However, when it comes to link prediction, they often struggle, surpassed by simple heuristics such as Common Neighbor…

机器学习 · 计算机科学 2024-10-15 Kaiwen Dong , Zhichun Guo , Nitesh V. Chawla

Graphical models use the intuitive and well-studied methods of graph theory to implicitly represent dependencies between variables in large systems. They can model the global behaviour of a complex system by specifying only local factors.…

人工智能 · 计算机科学 2015-08-21 Siamak Ravanbakhsh

Predicting the pose of objects from a single image is an important but difficult computer vision problem. Methods that predict a single point estimate do not predict the pose of objects with symmetries well and cannot represent uncertainty.…

计算机视觉与模式识别 · 计算机科学 2023-02-28 David M. Klee , Ondrej Biza , Robert Platt , Robin Walters

Graph Neural Networks (GNNs) have demonstrated remarkable success in learning from graph-structured data. However, they face significant limitations in expressive power, struggling with long-range interactions and lacking a principled…

机器学习 · 计算机科学 2023-06-07 Lorenzo Giusti , Teodora Reu , Francesco Ceccarelli , Cristian Bodnar , Pietro Liò

In recent years, deep learning techniques have shown great success in various tasks related to inverse problems, where a target quantity of interest can only be observed through indirect measurements by a forward operator. Common approaches…

数值分析 · 数学 2024-03-18 Matthias Beckmann , Nick Heilenkötter

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric…

机器学习 · 计算机科学 2023-05-30 David Ruhe , Jayesh K. Gupta , Steven de Keninck , Max Welling , Johannes Brandstetter

I apply the algebraic framework developed in arXiv:1101.4542 to study geometry of elliptic spaces in 1, 2, and 3 dimensions. The background material on projectivised Clifford algebras and their application to Cayley-Klein geometries is…

度量几何 · 数学 2013-10-11 Andrey Sokolov

Graph neural networks (GNNs) have achieved champion in wide applications. Neural message passing is a typical key module for feature propagation by aggregating neighboring features. In this work, we propose a new message passing based on…

机器学习 · 计算机科学 2023-03-01 Xinliang Liu , Bingxin Zhou , Chutian Zhang , Yu Guang Wang