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Graph Neural Networks (GNNs) have become increasingly important in recent years due to their state-of-the-art performance on many important downstream applications. Existing GNNs have mostly focused on learning a single node representation,…

Machine Learning · Computer Science 2022-12-29 Gautam Choudhary , Iftikhar Ahamath Burhanuddin , Eunyee Koh , Fan Du , Ryan A. Rossi

Recent advances in graph convolutional networks have significantly improved the performance of chemical predictions, raising a new research question: "how do we explain the predictions of graph convolutional networks?" A possible approach…

Machine Learning · Computer Science 2018-07-06 Hirotaka Akita , Kosuke Nakago , Tomoki Komatsu , Yohei Sugawara , Shin-ichi Maeda , Yukino Baba , Hisashi Kashima

Link prediction aims to reveal missing edges in a graph. We address this task with a Gaussian process that is transformed using simplified graph convolutions to better leverage the inductive bias of the domain. To scale the Gaussian process…

Machine Learning · Computer Science 2020-02-12 Felix L. Opolka , Pietro Liò

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Machine Learning · Computer Science 2024-11-13 Chenqing Hua

Methods that learn representations of nodes in a graph play a critical role in network analysis since they enable many downstream learning tasks. We propose Graph2Gauss - an approach that can efficiently learn versatile node embeddings on…

Machine Learning · Statistics 2019-04-02 Aleksandar Bojchevski , Stephan Günnemann

Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

Materials Science · Physics 2024-06-19 Johannes Allotey , Keith T. Butler , Jeyan Thiyagalingam

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…

Machine Learning · Computer Science 2025-11-04 Eloi Campagne , Yvenn Amara-Ouali , Yannig Goude , Itai Zehavi , Argyris Kalogeratos

Graph neural networks are widely used to learn global representations of graphs, which are then used for regression or classification tasks. Typically, the graphs in such data sets are connected, i.e. each training sample consists of a…

Computational Engineering, Finance, and Science · Computer Science 2022-11-01 Chen Shao , Zhou Chen , Pascal Friederich

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…

Machine Learning · Computer Science 2025-02-27 Zhimeng Guo , Teng Xiao , Zongyu Wu , Charu Aggarwal , Hui Liu , Suhang Wang

Temporal graphs represent the dynamic relationships among entities and occur in many real life application like social networks, e commerce, communication, road networks, biological systems, and many more. They necessitate research beyond…

Machine Learning · Computer Science 2022-08-26 Shubham Gupta , Srikanta Bedathur

The task of inferring the missing links in a graph based on its current structure is referred to as link prediction. Link prediction methods that are based on pairwise node similarity are well-established approaches in the literature. They…

Social and Information Networks · Computer Science 2020-08-21 Md Kamrul Islam , Sabeur Aridhi , Malika Smail-Tabbone

Node representation learning has demonstrated its effectiveness for various applications on graphs. Particularly, recent developments in contrastive learning have led to promising results in unsupervised node representation learning for a…

Machine Learning · Computer Science 2021-06-11 Öykü Deniz Köse , Yanning Shen

As an efficient and scalable graph neural network, GraphSAGE has enabled an inductive capability for inferring unseen nodes or graphs by aggregating subsampled local neighborhoods and by learning in a mini-batch gradient descent fashion.…

Machine Learning · Computer Science 2019-05-01 Jihun Oh , Kyunghyun Cho , Joan Bruna

Graph neural networks have been widely used for learning representations of nodes for many downstream tasks on graph data. Existing models were designed for the nodes on a single graph, which would not be able to utilize information across…

Machine Learning · Computer Science 2021-06-04 Meng Jiang

Machine learning with missing data has been approached in two different ways, including feature imputation where missing feature values are estimated based on observed values, and label prediction where downstream labels are learned…

Machine Learning · Computer Science 2020-11-02 Jiaxuan You , Xiaobai Ma , Daisy Yi Ding , Mykel Kochenderfer , Jure Leskovec

Graphs have a superior ability to represent relational data, like chemical compounds, proteins, and social networks. Hence, graph-level learning, which takes a set of graphs as input, has been applied to many tasks including comparison,…

Machine Learning · Computer Science 2023-05-26 Zhenyu Yang , Ge Zhang , Jia Wu , Jian Yang , Quan Z. Sheng , Shan Xue , Chuan Zhou , Charu Aggarwal , Hao Peng , Wenbin Hu , Edwin Hancock , Pietro Liò

Predicting interspecies interactions is a key challenge in microbial ecology, as these interactions are critical to determining the structure and activity of microbial communities. In this work, we used data on monoculture growth…

Machine Learning · Computer Science 2025-11-05 Elham Gholamzadeh , Kajal Singla , Nico Scherf

Graph neural networks (GNNs) are powerful tools for learning from graph-structured data but often produce biased predictions with respect to sensitive attributes. Fairness-aware GNNs have been actively studied for mitigating biased…

Machine Learning · Computer Science 2025-10-22 Yuya Sasaki

Link prediction (inferring missing or future connections between nodes in a graph) is a fundamental problem in network science with widespread applications in, e.g., biological systems, recommender systems, finance and cybersecurity. The…

Machine Learning · Computer Science 2026-05-12 Riccardo Porcedda , Francesca Chiaromonte , Fabrizio Lillo , Andrea Vandin

Graph neural networks (GNNs) have become a popular approach to integrating structural inductive biases into NLP models. However, there has been little work on interpreting them, and specifically on understanding which parts of the graphs…

Computation and Language · Computer Science 2022-10-04 Michael Sejr Schlichtkrull , Nicola De Cao , Ivan Titov