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Most uncertainty quantification (UQ) approaches provide a single scalar value as a measure of model reliability. However, different uncertainty measures could provide complementary information on the prediction confidence. Even measures…

This paper proposes a new class of real-time optimization schemes to overcome system-model mismatch of uncertain processes. This work's novelty lies in integrating derivative-free optimization schemes and multi-fidelity Gaussian processes…

Machine Learning · Computer Science 2021-11-11 Panagiotis Petsagkourakis , Benoit Chachuat , Ehecatl Antonio del Rio-Chanona

Uncertain knowledge graph embedding (UnKGE) methods learn vector representations that capture both structural and uncertainty information to predict scores of unseen triples. However, existing methods produce only point estimates, without…

Machine Learning · Statistics 2025-10-30 Yuqicheng Zhu , Jingcheng Wu , Yizhen Wang , Hongkuan Zhou , Jiaoyan Chen , Evgeny Kharlamov , Steffen Staab

With computational models becoming more expensive and complex, surrogate models have gained increasing attention in many scientific disciplines and are often necessary to conduct sensitivity studies, parameter optimization etc. In the…

Methodology · Statistics 2023-07-24 Matthias Fischer , Carsten Proppe

Turbulent flows play an important role in many scientific and technological design problems. Both Sub-Grid Scale (SGS) models in Large Eddy Simulations (LES) and Reynolds Averaged Navier Stokes (RANS) based modeling will require turbulence…

Fluid Dynamics · Physics 2024-07-16 Minghan Chu

Uncertainty in estimation of Drake Passage transport is analyzed in a Hessian-based uncertainty quantification (UQ) framework. The approach extends the adjoint-based ocean state estimation method to provide formal error bounds…

Atmospheric and Oceanic Physics · Physics 2018-04-19 Alexander G. Kalmikov , Patrick Heimbach

Stochastic spectral methods have become a popular technique to quantify the uncertainties of nano-scale devices and circuits. They are much more efficient than Monte Carlo for certain design cases with a small number of random parameters.…

Computational Engineering, Finance, and Science · Computer Science 2016-03-22 Zheng Zhang , Tsui-Wei Weng , Luca Daniel

Several applications such as nuclear forensics, nuclear fuel cycle simulations and sensitivity analysis require methods to quickly compute spent fuel nuclide compositions for various irradiation histories. Traditionally, this has been done…

Computational Physics · Physics 2021-03-16 Antonio Figueroa , Malte Goettsche

Gaussian process regression (GPR) has been a well-known machine learning method for various applications such as uncertainty quantifications (UQ). However, GPR is inherently a data-driven method, which requires sufficiently large dataset.…

Machine Learning · Computer Science 2023-05-03 Cheng Chang , Tieyong Zeng

Treating uncertainties in models is essential in many fields of science and engineering. Uncertainty quantification (UQ) on complex and computationally costly numerical models necessitates a combination of efficient model solvers, advanced…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-04-28 Linus Seelinger , Anne Reinarz , Jean Benezech , Mikkel Bue Lykkegaard , Lorenzo Tamellini , Robert Scheichl

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

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

The standard cosmological model, known as the LambdaCDM model, has been successful in many respects, but it has some significant discrepancies, some of which have not been resolved yet. In measuring the Hubble-Lematre parameter, there is an…

General Relativity and Quantum Cosmology · Physics 2024-07-10 Kourosh Nozari , Sara Saghafi , Milad Hajebrahimi

Uncertainty quantification (UQ) has received much attention in the literature in the past decade. In this context, Sparse Polynomial chaos expansions (PCE) have been shown to be among the most promising methods because of their ability to…

Methodology · Statistics 2017-03-17 N. Fajraoui , S. Marelli , B. Sudret

Machine learning interatomic potentials (MLIPs) enable accurate atomistic modelling, but reliable uncertainty quantification (UQ) remains elusive. In this study, we investigate two UQ strategies, ensemble learning and D-optimality, within…

Materials Science · Physics 2025-08-06 Fei Shuang , Zixiong Wei , Kai Liu , Wei Gao , Poulumi Dey

The ability to replicate predictions by machine learning (ML) or artificial intelligence (AI) models and results in scientific workflows that incorporate such ML/AI predictions is driven by numerous factors. An uncertainty-aware metric that…

Machine Learning · Computer Science 2023-08-28 Line Pouchard , Kristofer G. Reyes , Francis J. Alexander , Byung-Jun Yoon

The advent of fabrication techniques like additive manufacturing has focused attention on the considerable variability of material response due to defects and other micro-structural aspects. This variability motivates the development of an…

Applied Physics · Physics 2018-02-06 F. Rizzi , R. E. Jones , J. A. Templeton , J. T. Ostien , B. L. Boyce

Physics-Informed Neural Networks (PINNs) have emerged as a powerful framework for solving PDEs, yet existing uncertainty quantification (UQ) approaches for PINNs generally lack rigorous statistical guarantees. In this work, we bridge this…

Machine Learning · Computer Science 2025-09-18 Yifan Yu , Cheuk Hin Ho , Yangshuai Wang

Neutron noise analysis is a predominant technique for fissile matter identification with passive methods. Quantifying the uncertainties associated with the estimated nuclear parameters is crucial for decision-making. A conservative…

Applications · Statistics 2024-10-03 Paul Lartaud , Philippe Humbert , Josselin Garnier

In engineering applications almost all processes are described with the help of models. Especially forming machines heavily rely on mathematical models for control and condition monitoring. Inaccuracies during the modeling, manufacturing…

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