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Graph Neural Networks (GNNs) have emerged as a prominent class of data-driven methods for molecular property prediction. However, a key limitation of typical GNN models is their inability to quantify uncertainties in the predictions. This…

Machine Learning · Computer Science 2024-07-02 Shengli Jiang , Shiyi Qin , Reid C. Van Lehn , Prasanna Balaprakash , Victor M. Zavala

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

Deep Neural Networks (DNNs) have recently shown state of the art performance on semantic segmentation tasks, however, they still suffer from problems of poor boundary localization and spatial fragmented predictions. The difficulties lie in…

Computer Vision and Pattern Recognition · Computer Science 2018-10-29 Peng Jiang , Fanglin Gu , Yunhai Wang , Changhe Tu , Baoquan Chen

We propose two bounded comparison metrics that may be implemented to arbitrary dimensions in regression tasks. One quantifies the structure of uncertainty and the other quantifies the distribution of uncertainty. The structure metric…

Machine Learning · Computer Science 2022-03-10 Ethan Pickering , Themistoklis P. Sapsis

We study the quantification of uncertainty of Convolutional Neural Networks (CNNs) based on gradient metrics. Unlike the classical softmax entropy, such metrics gather information from all layers of the CNN. We show for the EMNIST digits…

Machine Learning · Computer Science 2018-07-27 Philipp Oberdiek , Matthias Rottmann , Hanno Gottschalk

Learning a medical image segmentation model is an inherently ambiguous task, as uncertainties exist in both images (noise) and manual annotations (human errors and bias) used for model training. To build a trustworthy image segmentation…

Image and Video Processing · Electrical Eng. & Systems 2023-08-17 Xinyu Bai , Wenjia Bai

A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…

Machine Learning · Statistics 2022-06-14 Hamed Shirzad , Kaveh Hassani , Danica J. Sutherland

Probabilistic convolutional neural networks, which predict distributions of predictions instead of point estimates, led to recent advances in many areas of computer vision, from image reconstruction to semantic segmentation. Besides state…

Computer Vision and Pattern Recognition · Computer Science 2021-01-19 Josef Lorenz Rumberger , Lisa Mais , Dagmar Kainmueller

Deep Neural Networks (DNNs) are widely used for decision making in a myriad of critical applications, ranging from medical to societal and even judicial. Given the importance of these decisions, it is crucial for us to be able to interpret…

Computer Vision and Pattern Recognition · Computer Science 2022-11-28 Teddy Koker , Fatemehsadat Mireshghallah , Tom Titcombe , Georgios Kaissis

While recent computer vision algorithms achieve impressive performance on many benchmarks, they lack robustness - presented with an image from a different distribution, (e.g. weather or lighting conditions not considered during training),…

Computer Vision and Pattern Recognition · Computer Science 2021-09-28 Sebastian Cygert , Bartłomiej Wróblewski , Karol Woźniak , Radosław Słowiński , Andrzej Czyżewski

Accurately estimating uncertainties in neural network predictions is of great importance in building trusted DNNs-based models, and there is an increasing interest in providing accurate uncertainty estimation on many tasks, such as security…

Machine Learning · Computer Science 2020-07-14 Yukun Ding , Jinglan Liu , Jinjun Xiong , Yiyu Shi

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Machine Learning · Computer Science 2025-02-19 Jinlu Wang , Jipeng Guo , Yanfeng Sun , Junbin Gao , Shaofan Wang , Yachao Yang , Baocai Yin

Graph Machine Learning (GML) has numerous applications, such as node/graph classification and link prediction, in real-world domains. Providing human-understandable explanations for GML models is a challenging yet fundamental task to foster…

Machine Learning · Computer Science 2023-08-04 Claudio Borile , Alan Perotti , André Panisson

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

Current successful approaches for generic (non-semantic) segmentation rely mostly on edge detection and have leveraged the strengths of deep learning mainly by improving the edge detection stage in the algorithmic pipeline. This is in…

Computer Vision and Pattern Recognition · Computer Science 2020-03-26 Or Isaacs , Oran Shayer , Michael Lindenbaum

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

Machine Learning · Computer Science 2023-06-06 Jaykumar Kakkad , Jaspal Jannu , Kartik Sharma , Charu Aggarwal , Sourav Medya

Characterizing and understanding graph neural networks (GNNs) is essential for identifying performance bottlenecks and facilitating their deployment in parallel and distributed systems. Despite substantial work in this area, a comprehensive…

Hardware Architecture · Computer Science 2025-01-22 Meng Wu , Mingyu Yan , Wenming Li , Xiaochun Ye , Dongrui Fan , Yuan Xie

Quantifying predictive uncertainty of deep semantic segmentation networks is essential in safety-critical tasks. In applications like autonomous driving, where video data is available, convolutional long short-term memory networks are…

Computer Vision and Pattern Recognition · Computer Science 2023-11-14 Laura Fieback , Bidya Dash , Jakob Spiegelberg , Hanno Gottschalk

Remaining Useful Life (RUL) prediction is a critical aspect of Prognostics and Health Management (PHM), aimed at predicting the future state of a system to enable timely maintenance and prevent unexpected failures. While existing deep…

Machine Learning · Computer Science 2024-10-01 Yucheng Wang , Min Wu , Xiaoli Li , Lihua Xie , Zhenghua Chen

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…