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Graph classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

Machine Learning · Computer Science 2022-11-08 Jakub Adamczyk

Benchmark datasets have proved pivotal to the success of graph learning, and good benchmark datasets are crucial to guide the development of the field. Recent research has highlighted problems with graph-learning datasets and benchmarking…

Machine Learning · Computer Science 2025-08-21 Corinna Coupette , Jeremy Wayland , Emily Simons , Bastian Rieck

Biomedical networks (or graphs) are universal descriptors for systems of interacting elements, from molecular interactions and disease co-morbidity to healthcare systems and scientific knowledge. Advances in artificial intelligence,…

Machine Learning · Computer Science 2025-02-07 Michelle M. Li , Kexin Huang , Marinka Zitnik

Machine learning provides a valuable tool for analyzing high-dimensional functional neuroimaging data, and is proving effective in predicting various neurological conditions, psychiatric disorders, and cognitive patterns. In functional…

Machine Learning · Computer Science 2024-11-25 Anwar Said , Roza G. Bayrak , Tyler Derr , Mudassir Shabbir , Daniel Moyer , Catie Chang , Xenofon Koutsoukos

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Graph-structured data, prevalent in domains ranging from social networks to biochemical analysis, serve as the foundation for diverse real-world systems. While graph neural networks demonstrate proficiency in modeling this type of data,…

Machine Learning · Computer Science 2024-06-21 Wei Ju , Siyu Yi , Yifan Wang , Qingqing Long , Junyu Luo , Zhiping Xiao , Ming Zhang

Large models have emerged as the most recent groundbreaking achievements in artificial intelligence, and particularly machine learning. However, when it comes to graphs, large models have not achieved the same level of success as in other…

Machine Learning · Computer Science 2023-11-14 Ziwei Zhang , Haoyang Li , Zeyang Zhang , Yijian Qin , Xin Wang , Wenwu Zhu

Reinforcement learning has recently experienced increased prominence in the machine learning community. There are many approaches to solving reinforcement learning problems with new techniques developed constantly. When solving problems…

Machine Learning · Computer Science 2020-12-14 Belinda Stapelberg , Katherine M. Malan

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite…

Deep neural networks for graphs have emerged as a powerful tool for learning on complex non-euclidean data, which is becoming increasingly common for a variety of different applications. Yet, although their potential has been widely…

Robotics · Computer Science 2023-10-09 Francesca Pistilli , Giuseppe Averta

Graph representation learning aims to effectively encode high-dimensional sparse graph-structured data into low-dimensional dense vectors, which is a fundamental task that has been widely studied in a range of fields, including machine…

Recent advances in representation learning on graphs, mainly leveraging graph convolutional networks, have brought a substantial improvement on many graph-based benchmark tasks. While novel approaches to learning node embeddings are highly…

Machine Learning · Statistics 2018-11-06 Cătălina Cangea , Petar Veličković , Nikola Jovanović , Thomas Kipf , Pietro Liò

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…

Positional Encodings (PEs) are essential for injecting structural information into Graph Neural Networks (GNNs), particularly Graph Transformers, yet their empirical impact remains insufficiently understood. We introduce a unified…

Machine Learning · Computer Science 2026-01-15 Florian Grötschla , Jiaqing Xie , Roger Wattenhofer

In recent years, large language models (LLMs) have emerged as promising candidates for graph tasks. Many studies leverage natural language to describe graphs and apply LLMs for reasoning, yet most focus narrowly on performance benchmarks…

Machine Learning · Computer Science 2026-01-28 Yuxiang Wang , Xinnan Dai , Wenqi Fan , Yao Ma

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by additionally making use of graph structure based on the relational inductive bias (edge bias), rather than treating the nodes as collections of independent and identically…

Machine Learning · Computer Science 2023-11-07 Sitao Luan , Chenqing Hua , Qincheng Lu , Jiaqi Zhu , Xiao-Wen Chang , Doina Precup

Recent advancements in graph learning have revolutionized the way to understand and analyze data with complex structures. Notably, Graph Neural Networks (GNNs), i.e. neural network architectures designed for learning graph representations,…

Machine Learning · Computer Science 2024-07-09 Yu Huang , Min Zhou , Menglin Yang , Zhen Wang , Muhan Zhang , Jie Wang , Hong Xie , Hao Wang , Defu Lian , Enhong Chen

Machine learning has become pervasive in multiple domains, impacting a wide variety of applications, such as knowledge discovery and data mining, natural language processing, information retrieval, computer vision, social and health…

Artificial Intelligence · Computer Science 2017-05-09 Yangqiu Song , Dan Roth

The ubiquity of machine learning, particularly deep learning, applied to graphs is evident in applications ranging from cheminformatics (drug discovery) and bioinformatics (protein interaction prediction) to knowledge graph-based query…

Databases · Computer Science 2025-02-04 Arijit Khan , Xiangyu Ke , Yinghui Wu

Link prediction attempts to predict whether an unseen edge exists based on only a portion of edges of a graph. A flurry of methods have been introduced in recent years that attempt to make use of graph neural networks (GNNs) for this task.…

Machine Learning · Computer Science 2023-11-21 Juanhui Li , Harry Shomer , Haitao Mao , Shenglai Zeng , Yao Ma , Neil Shah , Jiliang Tang , Dawei Yin