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Graph Neural Networks have achieved impressive results across diverse network modeling tasks, but accurately estimating uncertainty on graphs remains difficult, especially under distributional shifts. Unlike traditional uncertainty…

Machine Learning · Computer Science 2025-10-15 Fred Xu , Thomas Markovich

Deep Neural Networks (DNNs) have performed admirably in classification tasks. However, the characterization of their classification uncertainties, required for certain applications, has been lacking. In this work, we investigate the issue…

Machine Learning · Computer Science 2023-11-28 Yu Pan , Kwo-Sen Kuo , Michael L. Rilee , Hongfeng Yu

Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…

Machine Learning · Statistics 2026-02-20 Juntong Chen , Claire Donnat , Olga Klopp , Johannes Schmidt-Hieber

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting outcomes in graph-structured data. However, a notable limitation of GNNs is their inability to provide robust uncertainty estimates, which undermines their…

Machine Learning · Computer Science 2024-10-10 S. Akansha

We propose in this work the gradient-enhanced deep neural networks (DNNs) approach for function approximations and uncertainty quantification. More precisely, the proposed approach adopts both the function evaluations and the associated…

Machine Learning · Computer Science 2022-11-09 Xiaodong Feng , Li Zeng

Graph Neural Networks (GNN) provide a powerful framework that elegantly integrates Graph theory with Machine learning for modeling and analysis of networked data. We consider the problem of quantifying the uncertainty in predictions of GNN…

Machine Learning · Computer Science 2022-05-23 Sai Munikoti , Deepesh Agarwal , Laya Das , Balasubramaniam Natarajan

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Machine Learning · Computer Science 2020-08-21 Md. Khaledur Rahman

Deep learning-based approaches achieve state-of-the-art performance in the majority of image segmentation benchmarks. However, training of such models requires a sizable amount of manual annotations. In order to reduce this effort, we…

Image and Video Processing · Electrical Eng. & Systems 2019-09-04 Mahdyar Ravanbakhsh , Tassilo Klein , Kayhan Batmanghelich , Moin Nabi

Explaining the foundations for predictions obtained from graph neural networks (GNNs) is critical for credible use of GNN models for real-world problems. Owing to the rapid growth of GNN applications, recent progress in explaining…

Machine Learning · Computer Science 2025-01-07 Hyeoncheol Cho , Youngrock Oh , Eunjoo Jeon

Deep neural networks (DNNs) have become integral to a wide range of scientific and practical applications due to their flexibility and strong predictive performance. Despite their accuracy, however, DNNs frequently exhibit poor calibration,…

Machine Learning · Computer Science 2026-03-12 Sanne Ruijs , Alina Kosiakova , Farrukh Javed

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

While several methods for predicting uncertainty on deep networks have been recently proposed, they do not readily translate to large and complex datasets. In this paper we utilize a simplified form of the Mixture Density Networks (MDNs) to…

Machine Learning · Computer Science 2019-12-05 Nicholas Wilkins , Michael Johnson , Ifeoma Nwogu

Graphs are widely used to describe real-world objects and their interactions. Graph Neural Networks (GNNs) as a de facto model for analyzing graphstructured data, are highly sensitive to the quality of the given graph structures. Therefore,…

Machine Learning · Computer Science 2022-02-16 Yanqiao Zhu , Weizhi Xu , Jinghao Zhang , Yuanqi Du , Jieyu Zhang , Qiang Liu , Carl Yang , Shu Wu

The interdependence between nodes in graphs is key to improve class predictions on nodes and utilized in approaches like Label Propagation (LP) or in Graph Neural Networks (GNN). Nonetheless, uncertainty estimation for non-independent…

Machine Learning · Statistics 2021-10-28 Maximilian Stadler , Bertrand Charpentier , Simon Geisler , Daniel Zügner , Stephan Günnemann

During training, the weights of a Deep Neural Network (DNN) are optimized from a random initialization towards a nearly optimum value minimizing a loss function. Only this final state of the weights is typically kept for testing, while the…

Machine Learning · Computer Science 2021-03-26 Gianni Franchi , Andrei Bursuc , Emanuel Aldea , Severine Dubuisson , Isabelle Bloch

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

This paper explores how graph neural networks (GNNs) can be used to enhance visual scene understanding and surgical skill assessment. By using GNNs to analyze the complex visual data of surgical procedures represented as graph structures,…

Computer Vision and Pattern Recognition · Computer Science 2023-08-28 Shuja Khalid , Frank Rudzicz

As neural networks become more popular, the need for accompanying uncertainty estimates increases. There are currently two main approaches to test the quality of these estimates. Most methods output a density. They can be compared by…

Machine Learning · Statistics 2024-06-05 Laurens Sluijterman , Eric Cator , Tom Heskes

Deep learning approaches to generic (non-semantic) segmentation have so far been indirect and relied on edge detection. This is in contrast to semantic segmentation, where DNNs are applied directly. We propose an alternative approach called…

Computer Vision and Pattern Recognition · Computer Science 2019-09-27 Oran Shayer , Michael Lindenbaum

Graph Neural Networks (GNNs) have demonstrated remarkable efficacy in handling graph-structured data; however, they exhibit failures after deployment, which can cause severe consequences. Hence, conducting thorough testing before deployment…

Software Engineering · Computer Science 2025-12-23 Lichen Yang , Qiang Wang , Zhonghao Yang , Daojing He , Yu Li