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Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…

Machine Learning · Computer Science 2023-12-27 Aik Rui Tan , Shingo Urata , Samuel Goldman , Johannes C. B. Dietschreit , Rafael Gómez-Bombarelli

Nonlinear initial value turbulence simulations often exhibit large temporal variations in their dynamics. Quantifying the temporal uncertainty of turbulence simulation outputs is an important component of validating the simulation results…

Plasma Physics · Physics 2019-03-01 Payam Vaezi , Chris Holland

This paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an…

Effective quantification of uncertainty is an essential and still missing step towards a greater adoption of deep-learning approaches in different applications, including mission-critical ones. In particular, investigations on the…

Machine Learning · Computer Science 2023-04-14 Marco Forgione , Dario Piga

Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical framework that constructs prediction…

Chemical Physics · Physics 2025-10-02 Cheuk Hin Ho , Christoph Ortner , Yangshuai Wang

Entropic Dynamics (ED) is a framework in which Quantum Mechanics (QM) is derived as an application of entropic methods of inference. The magnitude of the wave function is manifestly epistemic: its square is a probability distribution. The…

Quantum Physics · Physics 2017-12-29 Ariel Caticha

In principle, deep learning models trained on medical time-series, including wearable photoplethysmography (PPG) sensor data, can provide a means to continuously monitor physiological parameters outside of clinical settings. However, there…

This book is an attempt to help students transform all of the concepts of quantum mechanics into concrete computer representations, which can be constructed, evaluated, analyzed, and hopefully understood at a deeper level than what is…

Quantum Physics · Physics 2020-01-22 Roman Schmied

Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the underlying Hilbert space. This projection transforms the…

The System Usability Scale (SUS) is a short, survey-based approach used to determine the usability of a system from an end user perspective once a prototype is available for assessment. Individual scores are gathered using a 10-question…

Methodology · Statistics 2021-01-26 Nicholas Clark , Matthew Dabkowski , Patrick Driscoll , Dereck Kennedy , Ian Kloo , Heidy Shi

Uncertainty Quantification (UQ) has gained traction in an attempt to improve the interpretability and robustness of machine learning predictions. Specifically (medical) biosignals such as electroencephalography (EEG), electrocardiography…

Signal Processing · Electrical Eng. & Systems 2025-06-06 Ivo Pascal de Jong , Andreea Ioana Sburlea , Matias Valdenegro-Toro

Critical decisions frequently rely on high-dimensional output from complex computer simulation models that show intricate cross-variable, spatial and temporal dependence structures, with weather and climate predictions being key examples.…

Methodology · Statistics 2013-12-24 Roman Schefzik , Thordis L. Thorarinsdottir , Tilmann Gneiting

The calibration of rheological parameters in the modeling of complex flows of non-Newtonian fluids can be a daunting task. In this paper we demonstrate how the framework of Uncertainty Quantification (UQ) can be used to improve the…

Fluid Dynamics · Physics 2023-07-11 Aricia Rinkens , Clemens V. Verhoosel , Nick O. Jaensson

The current study aims to examine uncertainty relations for measurements from generalized equiangular tight frames. Informationally overcomplete measurements are a valuable tool in quantum information processing, including tomography and…

Quantum Physics · Physics 2024-09-24 Alexey E. Rastegin

We review two algorithmic advances that bring us closer to reliable quantum simulations of model systems in high energy physics and beyond on noisy intermediate-scale quantum (NISQ) devices. The first method is the dimensional expressivity…

Motivation: Recent work has demonstrated the feasibility of using non-numerical, qualitative data to parameterize mathematical models. However, uncertainty quantification (UQ) of such parameterized models has remained challenging because of…

Methodology · Statistics 2019-09-04 Eshan D. Mitra , William S. Hlavacek

Reynolds-averaged Navier-Stokes (RANS)-based transition modeling is widely used in aerospace applications but suffers inaccuracies due to the Boussinesq turbulent viscosity hypothesis. The eigenspace perturbation method can estimate the…

Fluid Dynamics · Physics 2022-11-08 Minghan Chu , Weicheng Qian

Quantum computing is an information processing paradigm that uses quantum-mechanical properties to speedup computationally hard problems. Although promising, existing gate-based quantum computers consist of only a few dozen qubits and are…

Quantum Physics · Physics 2021-08-26 Ramin Ayanzadeh , Poulami Das , Swamit S. Tannu , Moinuddin Qureshi

Classical simulation of quantum computers will continue to play an essential role in the progress of quantum information science, both for numerical studies of quantum algorithms and for modeling noise and errors. Here we introduce the…

Quantum Physics · Physics 2020-06-08 Gian Giacomo Guerreschi , Justin Hogaboam , Fabio Baruffa , Nicolas P. D. Sawaya

The Quadratic Unconstrained Binary Optimization (QUBO) model has gained prominence in recent years with the discovery that it unifies a rich variety of combinatorial optimization problems. By its association with the Ising problem in…

Data Structures and Algorithms · Computer Science 2019-11-06 Fred Glover , Gary Kochenberger , Yu Du