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Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with graph convolution neural networks (GCNNs) reporting…

机器学习 · 计算机科学 2019-10-09 Gabriele Scalia , Colin A. Grambow , Barbara Pernici , Yi-Pei Li , William H. Green

While Deep Neural Networks (DNNs) achieve state-of-the-art accuracy in various applications, they often fall short in accurately estimating their predictive uncertainty and, in turn, fail to recognize when these predictions may be wrong.…

机器学习 · 计算机科学 2020-07-22 Ankur Mallick , Chaitanya Dwivedi , Bhavya Kailkhura , Gauri Joshi , T. Yong-Jin Han

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

机器学习 · 计算机科学 2020-06-22 Luca Franceschi , Mathias Niepert , Massimiliano Pontil , Xiao He

We present a deep learning framework for probabilistic pixel-wise semantic segmentation, which we term Bayesian SegNet. Semantic segmentation is an important tool for visual scene understanding and a meaningful measure of uncertainty is…

计算机视觉与模式识别 · 计算机科学 2016-10-12 Alex Kendall , Vijay Badrinarayanan , Roberto Cipolla

Image segmentation is a critical step in computational biomedical image analysis, typically evaluated using metrics like the Dice coefficient during training and validation. However, in clinical settings without manual annotations,…

Multitude of deep learning models have been proposed for node classification in graphs. However, they tend to perform poorly under labeled-data scarcity. Although Few-shot learning for graphs has been introduced to overcome this problem,…

机器学习 · 计算机科学 2026-02-02 Appan Rakaraddi , Lam Siew-Kei , Mahardhika Pratama , Marcus de Carvalho

Thanks to graph neural networks (GNNs), semi-supervised node classification has shown the state-of-the-art performance in graph data. However, GNNs have not considered different types of uncertainties associated with class probabilities to…

机器学习 · 计算机科学 2020-11-26 Xujiang Zhao , Feng Chen , Shu Hu , Jin-Hee Cho

In this study, we explore in depth a few under-studied topics at the intersection of uncertainty estimation and segmentation. Prior work has shown that the quality of uncertainty estimates can be very sensitive to a range of variables. As…

计算机视觉与模式识别 · 计算机科学 2026-05-18 Michael Smith , Frank P. Ferrie

Deep learning's performance has been extensively recognized recently. Graph neural networks (GNNs) are designed to deal with graph-structural data that classical deep learning does not easily manage. Since most GNNs were created using…

机器学习 · 计算机科学 2023-09-20 Zhiqian Chen , Fanglan Chen , Lei Zhang , Taoran Ji , Kaiqun Fu , Liang Zhao , Feng Chen , Lingfei Wu , Charu Aggarwal , Chang-Tien Lu

Accurate modelling and quantification of predictive uncertainty is crucial in deep learning since it allows a model to make safer decisions when the data is ambiguous and facilitates the users' understanding of the model's confidence in its…

机器学习 · 统计学 2025-08-26 Soumyasundar Pal , Liheng Ma , Amine Natik , Yingxue Zhang , Mark Coates

Uncertainty quantification has become an important factor in understanding the data representations produced by Graph Neural Networks (GNNs). Despite their predictive capabilities being ever useful across industrial workspaces, the inherent…

人工智能 · 计算机科学 2026-05-13 Tommy Woodley , Shireen Kudukkil Manchingal , Matteo Tolloso , Davide Bacciu , Fabio Cuzzolin

Knowledge graphs automatically constructed from text are increasingly used in real-world applications. However, their inherent noise, fragmentation, and semantic inconsistencies significantly affect the performance of Graph Neural Networks…

机器学习 · 计算机科学 2026-05-08 Othmane Kabal , Mounira Harzallah , Fabrice Guillet , Hideaki Takeda , Ryutaro Ichise

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the…

机器学习 · 统计学 2024-01-10 Jase Clarkson

(1) The enhanced capability of Graph Neural Networks (GNNs) in unsupervised community detection of clustered nodes is attributed to their capacity to encode both the connectivity and feature information spaces of graphs. The identification…

机器学习 · 计算机科学 2024-01-05 William Leeney , Ryan McConville

Deep neural networks are increasingly being used for the analysis of medical images. However, most works neglect the uncertainty in the model's prediction. We propose an uncertainty-aware deep kernel learning model which permits the…

机器学习 · 计算机科学 2021-06-11 Zhiliang Wu , Yinchong Yang , Jindong Gu , Volker Tresp

Objective: Convolutional neural networks (CNNs) have demonstrated promise in automated cardiac magnetic resonance image segmentation. However, when using CNNs in a large real-world dataset, it is important to quantify segmentation…

图像与视频处理 · 电气工程与系统科学 2023-01-02 Matthew Ng , Fumin Guo , Labonny Biswas , Steffen E. Petersen , Stefan K. Piechnik , Stefan Neubauer , Graham Wright

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

机器学习 · 计算机科学 2023-01-26 Jiayuan Chen , Xiang Zhang , Yinfei Xu , Tianli Zhao , Renjie Xie , Wei Xu

Image classification with neural networks (NNs) is widely used in industrial processes, situations where the model likely encounters unknown objects during deployment, i.e., out-of-distribution (OOD) data. Worryingly, NNs tend to make…

机器学习 · 计算机科学 2025-01-14 Arthur Thuy , Dries F. Benoit

Segmentation tasks in medical imaging are inherently ambiguous: the boundary of a target structure is oftentimes unclear due to image quality and biological factors. As such, predicted segmentations from deep learning algorithms are…

图像与视频处理 · 电气工程与系统科学 2019-11-18 Katharina Hoebel , Ken Chang , Jay Patel , Praveer Singh , Jayashree Kalpathy-Cramer

Graph Neural Networks (GNNs) have shown remarkable performance in the healthcare domain. However, what remained challenging is quantifying the predictive uncertainty of GNNs, which is an important aspect of trustworthiness in clinical…

机器学习 · 计算机科学 2025-08-28 Hirad Daneshvar , Reza Samavi