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Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions…

Chemical Physics · Physics 2024-04-18 Yinghao Li , Lingkai Kong , Yuanqi Du , Yue Yu , Yuchen Zhuang , Wenhao Mu , Chao Zhang

Introducing accelerated reconstruction algorithms into clinical settings requires measures of uncertainty quantification that accurately assess the relevant uncertainty introduced by the reconstruction algorithm. Many currently deployed…

Image and Video Processing · Electrical Eng. & Systems 2025-08-12 Luca L. C. Trautmann , Peter A. Wijeratne , Itamar Ronen , Ivor J. A. Simpson

Uncertainty Quantification (UQ) is an essential step in computational model validation because assessment of the model accuracy requires a concrete, quantifiable measure of uncertainty in the model predictions. The concept of UQ in the…

Applications · Statistics 2023-03-24 Xu Wu , Ziyu Xie , Farah Alsafadi , Tomasz Kozlowski

Inverse problems are ubiquitous in modern scientific studies and involve recovering an underlying signal from noisy observations often transformed by a measurement operator. These problems are frequently ill-posed, particularly in imaging,…

Methodology · Statistics 2026-05-19 Henry J. Aldridge , Tobías I. Liaudat , Marcelo Pereyra , Jason D. McEwen

Uncertainty Quantification (UQ) is crucial for deploying reliable Deep Learning (DL) models in high-stakes applications. Recently, General Type-2 Fuzzy Logic Systems (GT2-FLSs) have been proven to be effective for UQ, offering Prediction…

Machine Learning · Computer Science 2025-04-10 Yusuf Guven , Tufan Kumbasar

Reconstructing high-quality images from substantially undersampled k-space data for accelerated MRI presents a challenging ill-posed inverse problem. While supervised deep learning has revolutionized this field, it relies heavily on large…

Image and Video Processing · Electrical Eng. & Systems 2025-12-22 Xinzhe Luo , Yingzhen Li , Chen Qin

Quantifying uncertainty of machine learning model predictions is essential for reliable decision-making, especially in safety-critical applications. Recently, uncertainty quantification (UQ) theory has advanced significantly, building on a…

Machine Learning · Computer Science 2025-10-01 Alexander Fishkov , Kajetan Schweighofer , Mykyta Ielanskyi , Nikita Kotelevskii , Mohsen Guizani , Maxim Panov

Uncertainty quantification (UQ) is the process of systematically determining and characterizing the degree of confidence in computational model predictions. In the context of systems biology, especially with dynamic models, UQ is crucial…

Machine Learning · Statistics 2024-10-29 Alberto Portela , Julio R. Banga , Marcos Matabuena

Reconstruction-based methods, particularly those leveraging autoencoders, have been widely adopted for anomaly detection task in brain MRI. Unlike most existing works try to improve the task accuracy through architectural or algorithmic…

Image and Video Processing · Electrical Eng. & Systems 2025-10-14 Zixuan Pan , Jun Xia , Zheyu Yan , Guoyue Xu , Yifan Qin , Xueyang Li , Yawen Wu , Zhenge Jia , Jianxu Chen , Yiyu Shi

Retrieval augmented Question Answering (QA) helps QA models overcome knowledge gaps by incorporating retrieved evidence, typically a set of passages, alongside the question at test time. Previous studies show that this approach improves QA…

Computation and Language · Computer Science 2025-09-12 Laura Perez-Beltrachini , Mirella Lapata

In nuclear reactor system design and safety analysis, the Best Estimate plus Uncertainty (BEPU) methodology requires that computer model output uncertainties must be quantified in order to prove that the investigated design stays within…

Computation · Statistics 2018-06-22 Xu Wu , Tomasz Kozlowski , Hadi Meidani , Koroush Shirvan

Quantitative Susceptibility Mapping (QSM) is a new phase-based technique for quantifying magnetic susceptibility. The existing QSM reconstruction methods generally require complicated pre-processing on high-quality phase data. In this work,…

Image and Video Processing · Electrical Eng. & Systems 2021-01-13 Zhiyang Lu , Jun Li , Zheng Li , Hongjian He , Jun Shi

In recent studies on MRI reconstruction, advances have shown significant promise for further accelerating the MRI acquisition. Most state-of-the-art methods require a large amount of fully-sampled data to optimise reconstruction models,…

Image and Video Processing · Electrical Eng. & Systems 2023-12-04 Junwei Yang , Pietro Liò

Quantitative Magnetic Resonance Imaging (MRI) is based on a two-steps approach: estimation of the magnetic moments distribution inside the body, followed by a voxel-by-voxel quantification of the human tissue properties. This splitting…

Motivation - The test-retest reliability of quantitative susceptibility mapping (QSM) is affected by parameters of the acquisition protocol such as the angulation of acquisition plane with respect to the B0 field direction and spatial…

Image and Video Processing · Electrical Eng. & Systems 2024-11-26 Shuai Huang , Thomas Denney , Deqiang Qiu

Deep unrolling is an emerging deep learning-based image reconstruction methodology that bridges the gap between model-based and purely deep learning-based image reconstruction methods. Although deep unrolling methods achieve…

Image and Video Processing · Electrical Eng. & Systems 2022-12-21 Canberk Ekmekci , Mujdat Cetin

Uncertainty Quantification (UQ) is essential in probabilistic machine learning models, particularly for assessing the reliability of predictions. In this paper, we present a systematic framework for estimating both epistemic and aleatoric…

Machine Learning · Statistics 2025-09-11 Marzieh Ajirak , Anand Ravishankar , Petar M. Djuric

Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are…

Machine Learning · Computer Science 2026-05-07 Soyoung park , Hwanjun Song , Sungsu Lim

In imaging inverse problems, we would like to know how close the recovered image is to the true image in terms of full-reference image quality (FRIQ) metrics like PSNR, SSIM, LPIPS, etc. This is especially important in safety-critical…

Computer Vision and Pattern Recognition · Computer Science 2025-05-15 Jeffrey Wen , Rizwan Ahmad , Philip Schniter

Neural operators (NOs) provide fast, resolution-invariant surrogates for mapping input fields to PDE solution fields, but their predictions can exhibit significant epistemic uncertainty due to finite data, imperfect optimization, and…

Machine Learning · Computer Science 2026-03-13 Haoze Song , Zhihao Li , Mengyi Deng , Xin Li , Duyi Pan , Zhilu Lai , Wei Wang