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Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product…

Machine Learning · Computer Science 2023-10-25 Kajetan Schweighofer , Lukas Aichberger , Mykyta Ielanskyi , Günter Klambauer , Sepp Hochreiter

This paper presents a nonparametric statistical modeling method for quantifying uncertainty in stochastic gradient systems with isotropic diffusion. The central idea is to apply the diffusion maps algorithm to a training data set to produce…

Dynamical Systems · Mathematics 2015-02-10 Tyrus Berry , John Harlim

Inverse Uncertainty Quantification (UQ) is a process to quantify the uncertainties in random input parameters while achieving consistency between code simulations and physical observations. In this paper, we performed inverse UQ using an…

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

This paper addresses uncertainty quantification (UQ) for problems where scalar (or low-dimensional vector) response quantities are insufficient and, instead, full-field (very high-dimensional) responses are of interest. To do so, an…

Probability · Mathematics 2018-04-18 D. G Giovanis , M. D. Shields

The full acceptance of Deep Learning (DL) models in the clinical field is rather low with respect to the quantity of high-performing solutions reported in the literature. Particularly, end users are reluctant to rely on the rough…

Image and Video Processing · Electrical Eng. & Systems 2022-10-11 Benjamin Lambert , Florence Forbes , Alan Tucholka , Senan Doyle , Harmonie Dehaene , Michel Dojat

The neural network (NN)-based direct uncertainty quantification (UQ) methods have achieved the state of the art performance since the first inauguration, known as the lower-upper-bound estimation (LUBE) method. However, currently-available…

Machine Learning · Statistics 2024-07-16 H M Dipu Kabir , Abbas Khosravi , Abdollah Kavousi-Fard , Saeid Nahavandi , Dipti Srinivasan

Although uncertainty quantification has been making its way into nuclear theory, these methods have yet to be explored in the context of reaction theory. For example, it is well known that different parameterizations of the optical…

Nuclear Theory · Physics 2017-03-01 A. E. Lovell , F. M. Nunes , J. Sarich , S. M. Wild

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

Uncertainty quantification has been a core of the statistical machine learning, but its computational bottleneck has been a serious challenge for both Bayesians and frequentists. We propose a model-based framework in quantifying…

Machine Learning · Computer Science 2019-06-04 Minsuk Shin , Young Lee , Jun S. Liu

Deep learning-based numerical schemes for solving high-dimensional backward stochastic differential equations (BSDEs) have recently raised plenty of scientific interest. While they enable numerical methods to approximate very…

Numerical Analysis · Mathematics 2023-10-06 Lorenc Kapllani , Long Teng , Matthias Rottmann

Despite significant advances in particle imaging technologies over the past two decades, few advances have been made in particle tracking, i.e. linking individual particle positions across time series data. The state-of-the-art tracking…

Soft Condensed Matter · Physics 2022-01-25 Ella M. King , Zizhao Wang , David A. Weitz , Frans Spaepen , Michael P. Brenner

Uncertainty quantification (UQ) is a crucial but challenging task in many high-dimensional regression or learning problems to increase the confidence of a given predictor. We develop a new data-driven approach for UQ in regression that…

Machine Learning · Computer Science 2024-07-19 Frederik Hoppe , Claudio Mayrink Verdun , Hannah Laus , Felix Krahmer , Holger Rauhut

Cell tracking is a key computational task in live-cell microscopy, but fully automated analysis of high-throughput imaging requires reliable and, thus, uncertainty-aware data analysis tools, as the amount of data recorded within a single…

Computer Vision and Pattern Recognition · Computer Science 2025-03-13 Richard D. Paul , Johannes Seiffarth , David Rügamer , Hanno Scharr , Katharina Nöh

It is necessary to estimate the expected energy usage of a building to determine how to reduce energy usage. The expected energy usage of a building can be reliably simulated using a Building Energy Model (BEM). Many of the numerous input…

Computational Engineering, Finance, and Science · Computer Science 2020-04-21 Arpan Mukherjee , Anna Kuechle Szweda , Andrew Alegria , Rahul Rai , Tarunraj Singh

Parameter identification is crucial in virtual engineering processes, yet determining appropriate system excitations for identifying specific parameters remains challenging. In practice, extensive experimental programs often fail to…

Optimization and Control · Mathematics 2026-05-07 Kevin Schmidt , Nicola Henkelmann , Christoph Mark , Johannes von Keler

The calibration of complex computer codes using uncertainty quantification (UQ) methods is a rich area of statistical methodological development. When applying these techniques to simulators with spatial output, it is now standard to use…

Methodology · Statistics 2019-03-25 James M Salter , Daniel B Williamson , John Scinocca , Viatcheslav Kharin

Mixed precision quantization has become an important technique for optimizing the execution of deep neural networks (DNNs). Certified robustness, which provides provable guarantees about a model's ability to withstand different adversarial…

Machine Learning · Computer Science 2026-04-29 Yuchen Yang , Yifan Zhao , Shubham Ugare , Gagandeep Singh , Sasa Misailovic

Large language models (LLMs) exhibit impressive fluency, but often produce critical errors known as "hallucinations". Uncertainty quantification (UQ) methods are a promising tool for coping with this fundamental shortcoming. Yet, existing…

Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies…

Machine Learning · Statistics 2024-01-25 Pascal Pernot

Estimating parameters from data is a fundamental problem, customarily done by minimizing a loss function between a model and observed statistics. In scattering-based analysis, researchers often employ their domain expertise to select a…

Computational Physics · Physics 2024-09-05 Mengyang Gu , Yue He , Xubo Liu , Yimin Luo