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Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they…

Graph Neural Networks (GNNs) are information processing architectures for signals supported on graphs. They are presented here as generalizations of convolutional neural networks (CNNs) in which individual layers contain banks of graph…

机器学习 · 计算机科学 2021-02-01 Luana Ruiz , Fernando Gama , Alejandro Ribeiro

$G$-equivariant convolutional neural networks (GCNNs) is a geometric deep learning model for data defined on a homogeneous $G$-space $\mathcal{M}$. GCNNs are designed to respect the global symmetry in $\mathcal{M}$, thereby facilitating…

机器学习 · 计算机科学 2022-07-27 Jimmy Aronsson

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of…

机器学习 · 计算机科学 2024-03-13 Yang Liu , Jiashun Cheng , Haihong Zhao , Tingyang Xu , Peilin Zhao , Fugee Tsung , Jia Li , Yu Rong

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Graph processes exhibit a temporal structure determined by the sequence index and and a spatial structure determined by the graph support. To learn from graph processes, an information processing architecture must then be able to exploit…

信号处理 · 电气工程与系统科学 2020-12-02 Luana Ruiz , Fernando Gama , Alejandro Ribeiro

In machine learning for fluid mechanics, fully-connected neural network (FNN) only uses the local features for modelling, while the convolutional neural network (CNN) cannot be applied to data on structured/unstructured mesh. In order to…

流体动力学 · 物理学 2021-01-14 Mengfei Xu , Shufang Song , Xuxiang Sun , Weiwei Zhang

Employing equivariance in neural networks leads to greater parameter efficiency and improved generalization performance through the encoding of domain knowledge in the architecture; however, the majority of existing approaches require an a…

机器学习 · 计算机科学 2023-05-31 Emmanouil Theodosis , Karim Helwani , Demba Ba

Steerable convolutional neural networks (SCNNs) enhance task performance by modelling geometric symmetries through equivariance constraints on weights. Yet, unknown or varying symmetries can lead to overconstrained weights and decreased…

机器学习 · 计算机科学 2025-05-09 Lars Veefkind , Gabriele Cesa

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. However, time-independent problems pose the challenge of…

机器学习 · 计算机科学 2023-03-29 Rini Jasmine Gladstone , Helia Rahmani , Vishvas Suryakumar , Hadi Meidani , Marta D'Elia , Ahmad Zareei

Various classes of Graph Neural Networks (GNN) have been proposed and shown to be successful in a wide range of applications with graph structured data. In this paper, we propose a theoretical framework able to compare the expressive power…

机器学习 · 计算机科学 2021-06-08 Waïss Azizian , Marc Lelarge

We develop a theory of category-equivariant neural networks (CENNs) that unifies group/groupoid-equivariant networks, poset/lattice-equivariant networks, graph and sheaf neural networks. Equivariance is formulated as naturality in a…

机器学习 · 计算机科学 2025-12-24 Yoshihiro Maruyama

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…

机器学习 · 计算机科学 2023-04-12 Weitao Du , Yuanqi Du , Limei Wang , Dieqiao Feng , Guifeng Wang , Shuiwang Ji , Carla Gomes , Zhi-Ming Ma

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

机器学习 · 计算机科学 2020-06-22 Luca Franceschi , Mathias Niepert , Massimiliano Pontil , Xiao He

Graph Neural Networks (GNNs) are powerful machine learning prediction models on graph-structured data. However, GNNs lack rigorous uncertainty estimates, limiting their reliable deployment in settings where the cost of errors is…

机器学习 · 计算机科学 2023-11-01 Kexin Huang , Ying Jin , Emmanuel Candès , Jure Leskovec

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

机器学习 · 计算机科学 2019-06-07 Darwin Saire Pilco , Adín Ramírez Rivera

Recently, remarkable progress has been made by approximating Nash equilibrium (NE), correlated equilibrium (CE), and coarse correlated equilibrium (CCE) through function approximation that trains a neural network to predict equilibria from…

计算机科学与博弈论 · 计算机科学 2023-04-28 Zhijian Duan , Yunxuan Ma , Xiaotie Deng

Incorporating Euclidean symmetries (e.g. rotation equivariance) as inductive biases into graph neural networks has improved their generalization ability and data efficiency in unbounded physical dynamics modeling. However, in various…

机器学习 · 计算机科学 2024-06-25 Zinan Zheng , Yang Liu , Jia Li , Jianhua Yao , Yu Rong

Graph Neural Networks (GNNs) are widely used deep learning models that learn meaningful representations from graph-structured data. Due to the finite nature of the underlying recurrent structure, current GNN methods may struggle to capture…

机器学习 · 计算机科学 2021-06-02 Fangda Gu , Heng Chang , Wenwu Zhu , Somayeh Sojoudi , Laurent El Ghaoui

Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…

软件工程 · 计算机科学 2022-01-04 Thanh-Dat Nguyen , Thanh Le-Cong , ThanhVu H. Nguyen , Xuan-Bach D. Le , Quyet-Thang Huynh