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Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules…

Chemical Physics · Physics 2025-02-27 Edgar Ivan Sanchez Medina , Kai Sundmacher

Graph Neural Networks (GNN) have shown remarkable performance in different tasks. However, there are a few studies about GNN on recommender systems. GCN as a type of GNNs can extract high-quality embeddings for different entities in a…

Information Retrieval · Computer Science 2022-01-17 Taher Hekmatfar , Saman Haratizadeh , Parsa Razban , Sama Goliaei

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Machine Learning · Computer Science 2026-01-27 Saar Cohen , Noa Agmon , Uri Shaham

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is…

Machine Learning · Computer Science 2023-05-16 Huayi Tang , Yong Liu

Graph neural networks (GNNs), as the de-facto model class for representation learning on graphs, are built upon the multi-layer perceptrons (MLP) architecture with additional message passing layers to allow features to flow across nodes.…

Machine Learning · Computer Science 2023-08-07 Chenxiao Yang , Qitian Wu , Jiahua Wang , Junchi Yan

In many important graph data processing applications the acquired information includes both node features and observations of the graph topology. Graph neural networks (GNNs) are designed to exploit both sources of evidence but they do not…

Machine Learning · Computer Science 2021-10-28 Eli Chien , Jianhao Peng , Pan Li , Olgica Milenkovic

Graph Neural Networks (GNNs) have boosted the performance for many graph-related tasks. Despite the great success, recent studies have shown that GNNs are highly vulnerable to adversarial attacks, where adversaries can mislead the GNNs'…

Machine Learning · Computer Science 2022-11-23 Wenqi Fan , Wei Jin , Xiaorui Liu , Han Xu , Xianfeng Tang , Suhang Wang , Qing Li , Jiliang Tang , Jianping Wang , Charu Aggarwal

Graph Neural Networks (GNN) are currently the most popular approach for learning and prediction on graph-structured data and are deployed in various fields, from social network analysis to drug discovery. However, there is limited…

Methodology · Statistics 2026-05-26 Nil Ayday , Mahalakshmi Sabanayagam , Debarghya Ghoshdastidar

We introduce the framework of continuous--depth graph neural networks (GNNs). Graph neural ordinary differential equations (GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of…

Machine Learning · Computer Science 2021-06-23 Michael Poli , Stefano Massaroli , Junyoung Park , Atsushi Yamashita , Hajime Asama , Jinkyoo Park

Graph neural networks have demonstrated excellent applicability to a wide range of domains, including social networks, biological systems, recommendation systems, and wireless communications. Yet a principled theoretical understanding of…

Machine Learning · Computer Science 2026-04-14 Xinping Yi

Graph neural networks (GNNs) are a class of effective deep learning models for node classification tasks; yet their predictive capability may be severely compromised under adversarially designed unnoticeable perturbations to the graph…

Machine Learning · Computer Science 2023-01-05 Xiao Zang , Jie Chen , Bo Yuan

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…

Machine Learning · Computer Science 2021-06-02 Fangda Gu , Heng Chang , Wenwu Zhu , Somayeh Sojoudi , Laurent El Ghaoui

We introduce the framework of continuous-depth graph neural networks (GNNs). Neural graph differential equations (Neural GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of GNN…

Machine Learning · Computer Science 2021-06-23 Michael Poli , Stefano Massaroli , Clayton M. Rabideau , Junyoung Park , Atsushi Yamashita , Hajime Asama , Jinkyoo Park

Graph neural networks (GNNs) have demonstrated remarkable capabilities in learning from graph-structured data, often outperforming traditional Multilayer Perceptrons (MLPs) in numerous graph-based tasks. Although existing works have…

Machine Learning · Computer Science 2025-06-09 Wei Huang , Yuan Cao , Haonan Wang , Xin Cao , Taiji Suzuki

Generalized linear mixed-effects models (GLMMs) are widely used to analyze grouped and hierarchical data. In a GLMM, each response is assumed to follow an exponential-family distribution where the natural parameter is given by a linear…

Machine Learning · Statistics 2026-04-14 Yuli Slavutsky , Sebastian Salazar , David M. Blei

Chest radiographs are primarily employed for the screening of cardio, thoracic and pulmonary conditions. Machine learning based automated solutions are being developed to reduce the burden of routine screening on Radiologists, allowing them…

Computer Vision and Pattern Recognition · Computer Science 2020-04-27 Arunava Chakravarty , Tandra Sarkar , Nirmalya Ghosh , Ramanathan Sethuraman , Debdoot Sheet

Graph neural networks (GNNs) have been applied into a variety of graph tasks. Most existing work of GNNs is based on the assumption that the given graph data is optimal, while it is inevitable that there exists missing or incomplete edges…

Machine Learning · Computer Science 2022-05-13 Qianggang Ding , Deheng Ye , Tingyang Xu , Peilin Zhao

Graphical models capture relations between entities in a wide range of applications including social networks, biology, and natural language processing, among others. Graph neural networks (GNN) are neural models that operate over graphs,…

Machine Learning · Computer Science 2024-02-08 Xu Zheng , Farhad Shirani , Tianchun Wang , Shouwei Gao , Wenqian Dong , Wei Cheng , Dongsheng Luo

Graph neural networks (GNNs) are prominent for their effectiveness in processing graph data for semi-supervised node classification tasks. Most works of GNNs assume that the observed structure accurately represents the underlying node…

Machine Learning · Computer Science 2024-11-08 Shuangjie Li , Jiangqing Song , Baoming Zhang , Gaoli Ruan , Junyuan Xie , Chongjun Wang

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

Machine Learning · Computer Science 2023-09-25 Yuecheng Cai , Jasmin Jelovica