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Graph neural networks (GNN) have shown outstanding applications in many fields where data is fundamentally represented as graphs (e.g., chemistry, biology, recommendation systems). In this vein, communication networks comprise many…

Simulating complex dynamics like fluids with traditional simulators is computationally challenging. Deep learning models have been proposed as an efficient alternative, extending or replacing parts of traditional simulators. We investigate…

Machine Learning · Computer Science 2022-03-16 Jonathan Klimesch , Philipp Holl , Nils Thuerey

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

We study the robustness to symmetric label noise of GNNs training procedures. By combining the nonlinear neural message-passing models (e.g. Graph Isomorphism Networks, GraphSAGE, etc.) with loss correction methods, we present a…

Machine Learning · Computer Science 2019-05-07 Hoang NT , Choong Jun Jin , Tsuyoshi Murata

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Disordered Systems and Neural Networks · Physics 2024-12-20 Selva Chandrasekaran Selvaraj

The graph neural network (GNN) models have presented impressive achievements in numerous machine learning tasks. However, many existing GNN models are shown to be vulnerable to adversarial attacks, which creates a stringent need to build…

Machine Learning · Computer Science 2022-10-04 Zepeng Zhang , Songtao Lu , Zengfeng Huang , Ziping Zhao

Graph Neural Networks (GNNs) have shown satisfying performance in various graph analytical problems. Hence, they have become the \emph{de facto} solution in a variety of decision-making scenarios. However, GNNs could yield biased results…

Machine Learning · Computer Science 2022-06-27 Yushun Dong , Song Wang , Yu Wang , Tyler Derr , Jundong Li

The robustness of synchronization is typically characterized by scalar, per-node stability indices whose dependence on topology is studied via network science or graph neural networks (GNNs). We propose a novel upstream task, learning…

Machine Learning · Computer Science 2026-05-25 Christian Nauck , Junyou Zhu , Michael Lindner , Frank Hellmann

To improve the performance of Graph Neural Networks (GNNs), Graph Structure Learning (GSL) has been extensively applied to reconstruct or refine original graph structures, effectively addressing issues like heterophily, over-squashing, and…

Machine Learning · Computer Science 2024-11-13 Yilun Zheng , Zhuofan Zhang , Ziming Wang , Xiang Li , Sitao Luan , Xiaojiang Peng , Lihui Chen

Graph neural networks (GNNs) are increasingly widely used for community detection in attributed networks. They combine structural topology with node attributes through message passing and pooling. However, their robustness or lack of…

Social and Information Networks · Computer Science 2026-05-07 Jaidev Goel , Pablo Moriano , Ramakrishnan Kannan , Yulia R. Gel

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological…

Machine Learning · Computer Science 2022-03-18 Max Horn , Edward De Brouwer , Michael Moor , Yves Moreau , Bastian Rieck , Karsten Borgwardt

Graph neural networks (GNNs) have emerged as a fundamental tool for learning from graph-structured data, achieving strong performance across a wide range of applications. However, understanding their generalization capabilities remains…

Machine Learning · Computer Science 2026-05-14 Peiyao Wang , Liang Bai , Xian Yang , Richard Yi Da Xu , Jiye Liang

Noisy labels are inevitable in large real-world datasets. In this work, we explore an area understudied by previous works -- how the network's architecture impacts its robustness to noisy labels. We provide a formal framework connecting the…

Machine Learning · Computer Science 2021-11-30 Jingling Li , Mozhi Zhang , Keyulu Xu , John P. Dickerson , Jimmy Ba

Graphs are used widely to model complex systems, and detecting anomalies in a graph is an important task in the analysis of complex systems. Graph anomalies are patterns in a graph that do not conform to normal patterns expected of the…

Machine Learning · Computer Science 2022-10-05 Hwan Kim , Byung Suk Lee , Won-Yong Shin , Sungsu Lim

Node representation learning has demonstrated its efficacy for various applications on graphs, which leads to increasing attention towards the area. However, fairness is a largely under-explored territory within the field, which may lead to…

Machine Learning · Computer Science 2022-01-24 O. Deniz Kose , Yanning Shen

The last few years have seen an increasing wave of attacks with serious economic and privacy damages, which evinces the need for accurate Network Intrusion Detection Systems (NIDS). Recent works propose the use of Machine Learning (ML)…

Cryptography and Security · Computer Science 2021-08-02 David Pujol-Perich , José Suárez-Varela , Albert Cabellos-Aparicio , Pere Barlet-Ros

Graph data often contain noisy and spurious correlations that mask the true causal relationships, which are essential for enabling graph models to make predictions based on the underlying causal structure of the data. Dependence on spurious…

Machine Learning · Computer Science 2026-02-23 Simi Job , Xiaohui Tao , Taotao Cai , Haoran Xie , Jianming Yong

Graph Neural Networks (GNNs) often struggle with noisy edges. We propose Latent Space Constrained Graph Neural Networks (LSC-GNN) to incorporate external "clean" links and guide embeddings of a noisy target graph. We train two encoders--one…

Machine Learning · Computer Science 2025-07-09 Chunhui Gu , Mohammad Sadegh Nasr , James P. Long , Kim-Anh Do , Ehsan Irajizad

Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to…

Machine Learning · Computer Science 2019-11-14 Michael Lingzhi Li , Meng Dong , Jiawei Zhou , Alexander M. Rush

Graph Neural Networks (GNNs) have demonstrated remarkable performance across a spectrum of graph-related tasks, however concerns persist regarding their vulnerability to adversarial perturbations. While prevailing defense strategies focus…

Machine Learning · Computer Science 2025-10-28 Sofiane Ennadir , Johannes F. Lutzeyer , Michalis Vazirgiannis , El Houcine Bergou
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