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Uncertainty quantification (UQ) is an important component of molecular property prediction, particularly for drug discovery applications where model predictions direct experimental design and where unanticipated imprecision wastes valuable…

Machine Learning · Computer Science 2020-05-21 Lior Hirschfeld , Kyle Swanson , Kevin Yang , Regina Barzilay , Connor W. Coley

We derive the uncertainty relation for a quantum open system comprised of a Brownian particle interacting with a bath of quantum oscillators at finite temperature. We examine how the quantum and thermal fluctuations of the environment…

General Relativity and Quantum Cosmology · Physics 2015-06-25 B. L. Hu , Yuhong Zhang

Uncertainty Quantification (UQ) is a key discipline for computational modeling of complex systems, enhancing reliability of engineering simulations. In crashworthiness, having an accurate assessment of the behavior of the model uncertainty…

Methodology · Statistics 2021-09-17 Marc Rocas , Alberto García-González , Sergio Zlotnik , Xabier Larráyoz , Pedro Díez

The thermal transport community is increasingly interested in rigorous uncertainty quantification (UQ) of their measurements. In this work, we argue that Bayesian parameter estimation (BPE) represents a powerful framework for both…

Materials Science · Physics 2025-12-17 Jeremy Drew , Shravan Godse , Yuxing Liang , Abhishek Pathak , Jonathan A. Malen , Rachel C. Kurchin

Heisenberg uncertainty principle describes a basic restriction on observer's ability of precisely predicting the measurement for a pair of non-commuting observables, and virtually is at the core of quantum mechanics. We herein aim to study…

Quantum Physics · Physics 2018-09-21 Dong Wang , Wei-Nan Shi , Ross D. Hoehn , Fei Ming , Wen-Yang Sun , Sabre Kais , Liu Ye

In a Bayesian setting, inverse problems and uncertainty quantification (UQ) - the propagation of uncertainty through a computational (forward) model - are strongly connected. In the form of conditional expectation the Bayesian update…

Numerical Analysis · Mathematics 2014-04-09 Alexander Litvinenko , Hermann G. Matthies

We investigate how to include bound states in a thermal gas in the context of quantum field theory (QFT). To this end, we use for definiteness a scalar QFT with a $\varphi^{4}$ interaction, where the field $\varphi$ represents a particle…

High Energy Physics - Phenomenology · Physics 2021-01-01 Subhasis Samanta , Francesco Giacosa

The Best Estimate plus Uncertainty (BEPU) approach for nuclear systems modeling and simulation requires that the prediction uncertainty must be quantified in order to prove that the investigated design stays within acceptance criteria. A…

Computation · Statistics 2023-03-24 Ziyu Xie , Farah Alsafadi , Xu Wu

Computational models are continuously integrated in the clinical space, where they support clinicians in disease diagnosis, prognosis, and prevention strategies. While assisting in clinical space, these computational models frequently use…

Medical Physics · Physics 2026-04-30 Muhammad Usman , Peter N. Castillo , Akil Narayan , Lucas H. Timmins

We study the quantum Fisher information (QFI) of acceleration, in the open quantum systems, for a two-level atom with the circular motion coupled to a massless scalar field in the Minkowski vacuum without and with a reflecting boundary in…

General Relativity and Quantum Cosmology · Physics 2021-05-05 Zixu Zhao , Shuhang Zhang , Qiyuan Pan , Jiliang Jing

Quantifying and reducing uncertainty in Earth system model parameterizations is essential to improving their reliability in decision-making. Forward uncertainty propagation is used to derive parameter sensitivity but requires physically…

Atmospheric and Oceanic Physics · Physics 2026-04-22 Ethan YoungIn Shin , Baris Kale , Michael F. Howland

The time-dependence of the quantum entropy for a two-level atom interacting with a single-cavity mode is computed using the Jaynes-Cummings model, when the initial state of the radiation field is prepared in a thermal state with temperature…

Quantum Physics · Physics 2022-01-26 Jorge David Castaño-Yepes

We study the fluctuations of generic currents in multi-terminal, multi-channel quantum transport settings. In the quantum regime, these fluctuations and the resulting precision differ strongly depending on whether the device is of fermionic…

Mesoscale and Nanoscale Physics · Physics 2025-04-08 Didrik Palmqvist , Ludovico Tesser , Janine Splettstoesser

Uncertainty Quantification (UQ) is a promising approach to improve model reliability, yet quantifying the uncertainty of Large Language Models (LLMs) is non-trivial. In this work, we establish a connection between the uncertainty of LLMs…

Computation and Language · Computer Science 2025-10-16 Mingda Li , Xinyu Li , Weinan Zhang , Longxuan Ma

Boundary conditions may change the phase diagram of non-equilibrium statistical systems like the one-dimensional asymmetric simple exclusion process with and without particle number conservation. Using the quantum Hamiltonian approach, the…

High Energy Physics - Theory · Physics 2009-10-22 Malte Henkel , Gunter Schütz

This work suggests several methods of uncertainty treatment in multiscale modelling and describes their application to a system of coupled turbulent transport simulations of a tokamak plasma. We propose a method to quantify the usually…

Plasma Physics · Physics 2023-07-10 Yehor Yudin , David Coster , Udo von Toussaint , Frank Jenko

Despite the strong predictive performance of deep learning models for traffic prediction, their widespread deployment in real-world intelligent transportation systems has been restrained by a lack of interpretability. Uncertainty…

Computer Vision and Pattern Recognition · Computer Science 2023-08-14 Alexander Timans , Nina Wiedemann , Nishant Kumar , Ye Hong , Martin Raubal

Uncertainty quantification (UQ) is a critical aspect of artificial intelligence (AI) systems, particularly in high-risk domains such as healthcare, autonomous systems, and financial technology, where decision-making processes must account…

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

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