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The widespread use of Deep Neural Networks (DNNs) has recently resulted in their application to challenging scientific visualization tasks. While advanced DNNs demonstrate impressive generalization abilities, understanding factors like…

Graphics · Computer Science 2024-08-13 Atul Kumar , Siddharth Garg , Soumya Dutta

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be…

Machine Learning · Computer Science 2024-05-15 Longze Li , Jiang Chang , Aleksandar Vakanski , Yachun Wang , Tiankai Yao , Min Xian

Despite the popularity of Convolutional Neural Networks (CNN), the problem of uncertainty quantification (UQ) of CNN has been largely overlooked. Lack of efficient UQ tools severely limits the application of CNN in certain areas, such as…

Machine Learning · Computer Science 2026-04-15 Hongfei Du , Emre Barut , Fang Jin

Deep learning models are extensively used in various safety critical applications. Hence these models along with being accurate need to be highly reliable. One way of achieving this is by quantifying uncertainty. Bayesian methods for UQ…

Computer Vision and Pattern Recognition · Computer Science 2020-07-06 Swaroop Bhandary K , Nico Hochgeschwender , Paul Plöger , Frank Kirchner , Matias Valdenegro-Toro

Quantifying uncertainty in a model's predictions is important as it enables the safety of an AI system to be increased by acting on the model's output in an informed manner. This is crucial for applications where the cost of an error is…

Computer Vision and Pattern Recognition · Computer Science 2021-05-31 Aria Khoshsirat

Uncertainty quantification (UQ) has increasing importance in building robust high-performance and generalizable materials property prediction models. It can also be used in active learning to train better models by focusing on getting new…

Materials Science · Physics 2022-11-14 Daniel Varivoda , Rongzhi Dong , Sadman Sadeed Omee , Jianjun Hu

Uncertainty quantification (UQ) plays a pivotal role in reduction of uncertainties during both optimization and decision making processes. It can be applied to solve a variety of real-world applications in science and engineering. Bayesian…

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

Classical problems in computational physics such as data-driven forecasting and signal reconstruction from sparse sensors have recently seen an explosion in deep neural network (DNN) based algorithmic approaches. However, most DNN models do…

Machine Learning · Computer Science 2023-02-21 Romit Maulik , Romain Egele , Krishnan Raghavan , Prasanna Balaprakash

With the increase of credit card usage, the volume of credit card misuse also has significantly increased. As a result, financial organizations are working hard on developing and deploying credit card fraud detection methods, in order to…

Machine Learning · Computer Science 2019-12-09 Niloofar Yousefi , Marie Alaghband , Ivan Garibay

Machine learning has opened up new tools for financial fraud detection. Using a sample of annotated transactions, a machine learning classification algorithm learns to detect frauds. With growing credit card transaction volumes and rising…

Machine Learning · Computer Science 2022-08-26 Gayan K. Kulatilleke

Financial fraud detection is essential for preventing significant financial losses and maintaining the reputation of financial institutions. However, conventional methods of detecting financial fraud have limited effectiveness,…

It is critical that machine learning (ML) model predictions be trustworthy for high-throughput catalyst discovery approaches. Uncertainty quantification (UQ) methods allow estimation of the trustworthiness of an ML model, but these methods…

Machine Learning · Computer Science 2023-02-07 Cameron Gruich , Varun Madhavan , Yixin Wang , Bryan Goldsmith

Uncertainty quantification (UQ) in scientific machine learning is increasingly critical as neural networks are widely adopted to tackle complex problems across diverse scientific disciplines. For physics-informed neural networks (PINNs), a…

Machine Learning · Statistics 2025-10-20 Frank Shih , Zhenghao Jiang , Faming Liang

Machine-learned potentials (MLPs) have revolutionized materials discovery by providing accurate and efficient predictions of molecular and material properties. Graph Neural Networks (GNNs) have emerged as a state-of-the-art approach due to…

Machine Learning · Computer Science 2025-04-18 Tirtha Vinchurkar , Kareem Abdelmaqsoud , John R. Kitchin

Identifying and handling label errors can significantly enhance the accuracy of supervised machine learning models. Recent approaches for identifying label errors demonstrate that a low self-confidence of models with respect to a certain…

Machine Learning · Computer Science 2024-05-17 Johannes Jakubik , Michael Vössing , Manil Maskey , Christopher Wölfle , Gerhard Satzger

We propose a method for training a deterministic deep model that can find and reject out of distribution data points at test time with a single forward pass. Our approach, deterministic uncertainty quantification (DUQ), builds upon ideas of…

Machine Learning · Computer Science 2020-06-30 Joost van Amersfoort , Lewis Smith , Yee Whye Teh , Yarin Gal

Deep learning has been successfully applied to the segmentation of 3D Computed Tomography (CT) scans. Establishing the credibility of these segmentations requires uncertainty quantification (UQ) to identify untrustworthy predictions. Recent…

Image and Video Processing · Electrical Eng. & Systems 2020-04-03 Tyler LaBonte , Carianne Martinez , Scott A. Roberts

Deep learning (DL) models have received particular attention in medical imaging due to their promising pattern recognition capabilities. However, Deep Neural Networks (DNNs) require a huge amount of data, and because of the lack of…

Image and Video Processing · Electrical Eng. & Systems 2021-07-27 Donya Khaledyan , AmirReza Tajally , Ali Sarkhosh , Afshar Shamsi , Hamzeh Asgharnezhad , Abbas Khosravi , Saeid Nahavandi

The digital revolution has significantly impacted financial transactions, leading to a notable increase in credit card usage. However, this convenience comes with a trade-off: a substantial rise in fraudulent activities. Traditional machine…