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Molecular dynamics simulation is now a widespread approach for understanding complex systems on the atomistic scale. It finds applications from physics and chemistry to engineering, life and medical science. In the last decade, the approach…

Computational Physics · Physics 2021-04-28 Shunzhou Wan , Robert C. Sinclair , Peter V. Coveney

During interactions with human consultants, people are used to providing partial and/or inaccurate information, and still be understood and assisted. We attempt to emulate this capability of human consultants; in computer consultation…

Artificial Intelligence · Computer Science 2013-03-26 Bhavani Raskutti , Ingrid Zukerman

Large-language models (LLMs) and chatbot agents are known to provide wrong outputs at times, and it was recently found that this can never be fully prevented. Hence, uncertainty quantification plays a crucial role, aiming to quantify the…

Machine Learning · Computer Science 2025-05-29 Michael Kirchhof , Gjergji Kasneci , Enkelejda Kasneci

Uncertainty in machine learning refers to the degree of confidence or lack thereof in a model's predictions. While uncertainty quantification methods exist, explanations of uncertainty, especially in high-dimensional settings, remain an…

Machine Learning · Computer Science 2025-07-30 Isaac Roberts , Alexander Schulz , Sarah Schroeder , Fabian Hinder , Barbara Hammer

The assessment of the reliability of Monte Carlo simulations is discussed, with emphasis on uncertainty quantification and the related impact on experimental results. Methods and techniques to account for epistemic uncertainties, i.e. for…

Computational Physics · Physics 2017-08-23 M. G. Pia , M. Batic , G. Hoff , P. Saracco , M. Begalli , M. Han , C. H Kim , H. Seo , S. Hauf , M. Kuster , L. Quintieri , G. Weidenspointner , A. Zoglauer

Wireless communications and sensing (WCS) establish the backbone of modern information exchange and environment perception. Typical applications range from mobile networks and the Internet of Things to radar and sensor grids. Despite…

Signal Processing · Electrical Eng. & Systems 2025-08-05 Shixiong Wang , Wei Dai , Jianyong Sun , Zongben Xu , Geoffrey Ye Li

Quantifying uncertainties for machine learning (ML) models is a foundational challenge in modern data analysis. This challenge is compounded by at least two key aspects of the field: (a) inconsistent terminology surrounding uncertainty and…

Machine Learning · Computer Science 2025-06-04 Shubhendu Trivedi , Brian D. Nord

Precise estimation of predictive uncertainty in deep neural networks is a critical requirement for reliable decision-making in machine learning and statistical modeling, particularly in the context of medical AI. Conformal Prediction (CP)…

Machine Learning · Computer Science 2024-01-05 Hamed Karimi , Reza Samavi

Uncertainty is an important and fundamental concept in physics education. Students are often first exposed to uncertainty in introductory labs, expand their knowledge across lab courses, and then are introduced to quantum mechanical…

Physics Education · Physics 2023-06-30 Andy Schang , Matthew Dew , Emily M. Stump , N. G. Holmes , Gina Passante

Data-driven forecasts of air quality have recently achieved more accurate short-term predictions. Despite their success, most of the current data-driven solutions lack proper quantifications of model uncertainty that communicate how much to…

Machine Learning · Computer Science 2021-12-07 Abdulmajid Murad , Frank Alexander Kraemer , Kerstin Bach , Gavin Taylor

Reliable uncertainty quantification is essential for the use of machine learning in physics, where scientific discoveries depend on validated probabilistic statements. We provide a structured overview of uncertainty quantification in ML for…

Machine Learning · Statistics 2026-05-12 Manuel Haußmann , Ramon Winterhalder , Maria Ubiali

Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been…

Quantifying and managing uncertainties that occur when data-driven models such as those provided by AI and machine learning methods are applied is crucial. This whitepaper provides a brief motivation and first overview of the state of the…

Machine Learning · Computer Science 2018-11-29 Michael Kläs

Reliable uncertainty quantification is a first step towards building explainable, transparent, and accountable artificial intelligent systems. Recent progress in Bayesian deep learning has made such quantification realizable. In this paper,…

Computation and Language · Computer Science 2018-11-20 Yijun Xiao , William Yang Wang

Neural networks are used for many real world applications, but often they have problems estimating their own confidence. This is particularly problematic for computer vision applications aimed at making high stakes decisions with humans and…

Computer Vision and Pattern Recognition · Computer Science 2021-04-19 Matias Valdenegro-Toro

With the advancement of GPS, remote sensing, and computational simulations, large amounts of geospatial and spatiotemporal data are being collected at an increasing speed. Such emerging spatiotemporal big data assets, together with the…

Machine Learning · Computer Science 2024-06-24 Wenchong He , Zhe Jiang

Quantum computing is entering a period in which progress will be shaped as much by advances in computer science as by improvements in hardware. The central thesis of this report is that early fault-tolerant quantum computing shifts many of…

Simulations using machine learning (ML) models and mechanistic models are often run to inform decision-making processes. Uncertainty estimates of simulation results are critical to the decision-making process because simulation results of…

Machine Learning · Computer Science 2023-08-08 Babajide Kolade

This report is a digest of the DOE/NSF Workshop on Correctness in Scientific Computing (CSC'23) held on June 17, 2023, as part of the Federated Computing Research Conference (FCRC) 2023. CSC was conceived by DOE and NSF to address the…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-12-29 Maya Gokhale , Ganesh Gopalakrishnan , Jackson Mayo , Santosh Nagarakatte , Cindy Rubio-González , Stephen F. Siegel

Understanding and evaluating uncertainty play a key role in decision-making. When a viewer studies a visualization that demands inference, it is necessary that uncertainty is portrayed in it. This paper showcases the importance of…

Human-Computer Interaction · Computer Science 2023-01-19 Krisha Mehta