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The dominant paradigm for machine learning on graphs uses Message Passing Graph Neural Networks (MP-GNNs), in which node representations are updated by aggregating information in their local neighborhood. Recently, there have been…

Machine Learning · Computer Science 2023-03-02 Daniel Glickman , Eran Yahav

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Machine Learning · Computer Science 2026-05-04 Arindam Chowdhury , Massimiliano Lupo Pasini

Graph Neural Networks (GNN) has demonstrated the superior performance in many challenging applications, including the few-shot learning tasks. Despite its powerful capacity to learn and generalize the model from few samples, GNN usually…

Machine Learning · Computer Science 2020-10-05 Hao Cheng , Joey Tianyi Zhou , Wee Peng Tay , Bihan Wen

In this paper, we propose a novel hybrid deep learning architecture that synergistically combines Graph Neural Networks (GNNs), Recurrent Neural Networks (RNNs), and multi-head attention mechanisms to significantly enhance cybersecurity…

Cryptography and Security · Computer Science 2025-10-31 Jayant Biradar , Smit Shah , Tanmay Naik

Graph machine learning methods excel at leveraging pairwise relations present in the data. However, graphs are unable to fully capture the multi-way interactions inherent in many complex systems. An effective way to incorporate them is to…

Machine Learning · Computer Science 2024-10-16 Claudio Battiloro , Lucia Testa , Lorenzo Giusti , Stefania Sardellitti , Paolo Di Lorenzo , Sergio Barbarossa

Sequential recommendation is an extensively explored approach to capturing users' evolving preferences based on past interactions, aimed at predicting their next likely choice. Despite significant advancements in this domain, including…

Information Retrieval · Computer Science 2025-04-15 Kowei Shih , Yi Han , Li Tan

Time series subsequence anomaly detection is an important task in a large variety of real-world applications ranging from health monitoring to AIOps, and is challenging due to the following reasons: 1) how to effectively learn complex…

Machine Learning · Computer Science 2024-11-27 Weiqi Chen , Zhiqiang Zhou , Qingsong Wen , Liang Sun

Graph Neural Networks (GNNs) are powerful learning methods for recommender systems owing to their robustness in handling complicated user-item interactions. Recently, the integration of contrastive learning with GNNs has demonstrated…

Machine Learning · Computer Science 2024-08-12 Junfeng Long , Hao Wu

The crux of graph classification lies in the effective representation learning for the entire graph. Typical graph neural networks focus on modeling the local dependencies when aggregating features of neighboring nodes, and obtain the…

Machine Learning · Computer Science 2024-01-02 Wenjie Pei , Weina Xu , Zongze Wu , Weichao Li , Jinfan Wang , Guangming Lu , Xiangrong Wang

We present an approach to modifying Transformer architectures by integrating graph-aware relational reasoning into the attention mechanism, merging concepts from graph neural networks and language modeling. Building on the inherent…

Machine Learning · Computer Science 2025-03-06 Markus J. Buehler

Implicit graph neural networks have gained popularity in recent years as they capture long-range dependencies while improving predictive performance in static graphs. Despite the tussle between performance degradation due to the…

Machine Learning · Computer Science 2024-06-27 Yongjian Zhong , Hieu Vu , Tianbao Yang , Bijaya Adhikari

To improve the robustness of graph neural networks (GNN), graph structure learning (GSL) has attracted great interest due to the pervasiveness of noise in graph data. Many approaches have been proposed for GSL to jointly learn a clean graph…

Machine Learning · Computer Science 2023-07-06 Shaogao Lv , Gang Wen , Shiyu Liu , Linsen Wei , Ming Li

Graph Neural Networks (GNNs) often struggle with heterophilic data, where connected nodes may have dissimilar labels, as they typically assume homophily and rely on local message passing. To address this, we propose creating alternative…

Machine Learning · Computer Science 2025-06-11 Victor M. Tenorio , Madeline Navarro , Samuel Rey , Santiago Segarra , Antonio G. Marques

Graph Neural Networks (GNNs) have emerged as powerful tools for modeling graph-structured data and have been widely used in recommender systems, such as for capturing complex user-item and item-item relations. However, most industrial…

Machine Learning · Computer Science 2026-02-24 Rui Xue , Shichao Zhu , Liang Qin , Tianfu Wu

The quality of graph-structured data is fundamental to the success of modern graph analysis techniques such as Graph Neural Networks (GNNs). However, real-world graph data is often suboptimal, suffering from issues such as noise and…

Machine Learning · Computer Science 2026-05-19 Shen Han , Zhiyao Zhou , Jiawei Chen , Sheng Zhou , Canghong Jin , Hai Lin , Da Zhong Li , Bingde Hu , Can Wang

Predicting the effect of amino acid mutations on enzyme thermodynamic stability (DDG) is fundamental to protein engineering and drug design. While recent deep learning approaches have shown promise, they often process sequence and structure…

Machine Learning · Computer Science 2025-11-10 Abigail Lin

Graph Neural Networks (GNNs) are widely applied to graph learning problems such as node classification. When scaling up the underlying graphs of GNNs to a larger size, we are forced to either train on the complete graph and keep the full…

Machine Learning · Computer Science 2024-06-25 Mucong Ding , Tahseen Rabbani , Bang An , Evan Z Wang , Furong Huang

Graph Neural Networks (GNNs) have been successfully adopted in recommender systems by virtue of the message-passing that implicitly captures collaborative effect. Nevertheless, most of the existing message-passing mechanisms for…

Information Retrieval · Computer Science 2023-02-21 Yu Wang , Yuying Zhao , Yi Zhang , Tyler Derr

Graph Neural Networks (GNNs) have emerged as a powerful technique for learning on relational data. Owing to the relatively limited number of message passing steps they perform -- and hence a smaller receptive field -- there has been…

Machine Learning · Computer Science 2022-06-27 Ameya Velingker , Ali Kemal Sinop , Ira Ktena , Petar Veličković , Sreenivas Gollapudi

Reorganizing implicit feedback of users as a user-item interaction graph facilitates the applications of graph convolutional networks (GCNs) in recommendation tasks. In the interaction graph, edges between user and item nodes function as…

Information Retrieval · Computer Science 2021-11-04 Wei Yinwei , Wang Xiang , Nie Liqiang , He Xiangnan , Chua Tat-Seng