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Recently, Graph Neural Networks (GNNs) have greatly advanced the task of graph classification. Typically, we first build a unified GNN model with graphs in a given training set and then use this unified model to predict labels of all the…

Machine Learning · Computer Science 2021-12-15 Yiqi Wang , Yao Ma , Wei Jin , Chaozhuo Li , Charu Aggarwal , Jiliang Tang

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Machine Learning · Computer Science 2018-11-19 Nicolò Navarin , Dinh V. Tran , Alessandro Sperduti

The exploration of Graph Neural Networks (GNNs) for processing graph-structured data has expanded, particularly their potential for causal analysis due to their universal approximation capabilities. Anticipated to significantly enhance…

Machine Learning · Computer Science 2024-01-30 Simi Job , Xiaohui Tao , Taotao Cai , Lin Li , Haoran Xie , Jianming Yong

Graph neural networks (GNNs) excel at predictive tasks on graph-structured data but often lack the ability to incorporate symbolic domain knowledge and perform general reasoning. Relational Bayesian Networks (RBNs), in contrast, enable…

Artificial Intelligence · Computer Science 2025-07-30 Raffaele Pojer , Andrea Passerini , Kim G. Larsen , Manfred Jaeger

Image reconstruction methods based on deep neural networks have shown outstanding performance, equalling or exceeding the state-of-the-art results of conventional approaches, but often do not provide uncertainty information about the…

Computer Vision and Pattern Recognition · Computer Science 2020-12-01 Riccardo Barbano , Željko Kereta , Chen Zhang , Andreas Hauptmann , Simon Arridge , Bangti Jin

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Social and Information Networks · Computer Science 2020-02-06 Xiaoxiao Li , Joao Saude

Graph convolutional neural networks (GCNs) generalize tradition convolutional neural networks (CNNs) from low-dimensional regular graphs (e.g., image) to high dimensional irregular graphs (e.g., text documents on word embeddings). Due to…

Machine Learning · Computer Science 2021-03-30 Mehrnaz Najafi , Philip S. Yu

Spatiotemporal prediction plays a critical role in numerous real-world applications such as urban planning, transportation optimization, disaster response, and pandemic control. In recent years, researchers have made significant progress by…

Machine Learning · Computer Science 2025-09-03 Dahai Yu , Dingyi Zhuang , Lin Jiang , Rongchao Xu , Xinyue Ye , Yuheng Bu , Shenhao Wang , Guang Wang

Graph Convolutional Network (GCN) has exhibited strong empirical performance in many real-world applications. The vast majority of existing works on GCN primarily focus on the accuracy while ignoring how confident or uncertain a GCN is with…

Machine Learning · Computer Science 2022-10-13 Jian Kang , Qinghai Zhou , Hanghang Tong

Link prediction is a crucial problem in graph-structured data. Due to the recent success of graph neural networks (GNNs), a variety of GNN-based models were proposed to tackle the link prediction task. Specifically, GNNs leverage the…

Machine Learning · Computer Science 2022-12-06 Kaiwen Dong , Yijun Tian , Zhichun Guo , Yang Yang , Nitesh V. Chawla

Conformal prediction has become increasingly popular for quantifying the uncertainty associated with machine learning models. Recent work in graph uncertainty quantification has built upon this approach for conformal graph prediction. The…

Machine Learning · Computer Science 2025-05-21 Pranav Maneriker , Aditya T. Vadlamani , Anutam Srinivasan , Yuntian He , Ali Payani , Srinivasan Parthasarathy

Uncertainty quantification is crucial for building reliable and trustable machine learning systems. We propose to estimate uncertainty in recurrent neural networks (RNNs) via stochastic discrete state transitions over recurrent timesteps.…

Machine Learning · Computer Science 2020-11-25 Cheng Wang , Carolin Lawrence , Mathias Niepert

It is feasible and practically-valuable to bridge the characteristics between graph neural networks (GNNs) and logical reasoning. Despite considerable efforts and successes witnessed to solve Boolean satisfiability (SAT), it remains a…

Machine Learning · Computer Science 2019-09-30 Ziliang Chen , Zhanfu Yang

Graph Neural Networks (GNNs) have become the standard approach for learning and reasoning over relational data, leveraging the message-passing mechanism that iteratively propagates node embeddings through graph structures. While GNNs have…

Machine Learning · Computer Science 2025-01-14 Xiaoyu Li , Yingyu Liang , Zhenmei Shi , Zhao Song , Wei Wang , Jiahao Zhang

Graph Neural Networks (GNNs) are proposed without considering the agnostic distribution shifts between training and testing graphs, inducing the degeneration of the generalization ability of GNNs on Out-Of-Distribution (OOD) settings. The…

Machine Learning · Computer Science 2024-03-12 Shaohua Fan , Xiao Wang , Chuan Shi , Peng Cui , Bai Wang

Safe deployment of graph neural networks (GNNs) under distribution shift requires models to provide accurate confidence indicators (CI). However, while it is well-known in computer vision that CI quality diminishes under distribution shift,…

Machine Learning · Computer Science 2023-09-21 Puja Trivedi , Mark Heimann , Rushil Anirudh , Danai Koutra , Jayaraman J. Thiagarajan

A graphical model is a structured representation of locally dependent random variables. A traditional method to reason over these random variables is to perform inference using belief propagation. When provided with the true data generating…

Machine Learning · Computer Science 2021-03-17 Victor Garcia Satorras , Max Welling

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

Machine Learning · Computer Science 2022-02-08 Xiaohe Li , Lijie Wen , Yawen Deng , Fuli Feng , Xuming Hu , Lei Wang , Zide Fan

Graph Neural Networks (GNNs) excel in diverse tasks, yet their applications in high-stakes domains are often hampered by unreliable predictions. Although numerous uncertainty quantification methods have been proposed to address this…

Machine Learning · Computer Science 2024-07-22 Tianyi Zhao , Jian Kang , Lu Cheng

Graph neural networks (GNNs) have demonstrated a significant boost in prediction performance on graph data. At the same time, the predictions made by these models are often hard to interpret. In that regard, many efforts have been made to…

Machine Learning · Computer Science 2023-05-24 Yiqiao Li , Jianlong Zhou , Sunny Verma , Fang Chen