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Modern machine learning methods including deep learning have achieved great success in predictive accuracy for supervised learning tasks, but may still fall short in giving useful estimates of their predictive {\em uncertainty}. Quantifying…

The quantification of aleatoric and epistemic uncertainty in terms of conditional entropy and mutual information, respectively, has recently become quite common in machine learning. While the properties of these measures, which are rooted…

Machine Learning · Computer Science 2023-06-27 Lisa Wimmer , Yusuf Sale , Paul Hofman , Bern Bischl , Eyke Hüllermeier

Uncertainty quantification for complex deep learning models is increasingly important as these techniques see growing use in high-stakes, real-world settings. Currently, the quality of a model's uncertainty is evaluated using…

Machine Learning · Computer Science 2021-12-15 Benjamin Kompa , Jasper Snoek , Andrew Beam

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…

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

Machine Translation Quality Estimation is a notoriously difficult task, which lessens its usefulness in real-world translation environments. Such scenarios can be improved if quality predictions are accompanied by a measure of uncertainty.…

Computation and Language · Computer Science 2016-07-01 Daniel Beck , Lucia Specia , Trevor Cohn

In context-specific applications such as robotics, telecommunications, and healthcare, artificial intelligence systems often face the challenge of limited training data. This scarcity introduces epistemic uncertainty, i.e., reducible…

Information Theory · Computer Science 2026-03-17 Osvaldo Simeone , Yaniv Romano

Measurement outcomes of a quantum state can be genuinely random (unpredictable) according to the basic laws of quantum mechanics. The Heisenberg-Robertson uncertainty relation puts constrains on the accuracy of two noncommuting observables.…

Quantum Physics · Physics 2017-09-13 Xiao Yuan , Ge Bai , Tianyi Peng , Xiongfeng Ma

Uncertainty quantification is a key pillar of trustworthy machine learning. It enables safe reactions under unsafe inputs, like predicting only when the machine learning model detects sufficient evidence, discarding anomalous data, or…

Machine Learning · Computer Science 2024-08-27 Michael Kirchhof

Despite the popularity of Convolutional Neural Networks (CNN), the problem of uncertainty quantification (UQ) of CNN has been largely overlooked. Lack of efficient UQ tools severely limits the application of CNN in certain areas, such as…

Machine Learning · Computer Science 2026-04-15 Hongfei Du , Emre Barut , Fang Jin

Efficient methods for characterizing the performance of quantum measurements are important in the experimental quantum sciences. Ideally, one requires both a physically relevant distinguishability measure between measurement operations and…

Quantum Physics · Physics 2015-06-12 Easwar Magesan , Paola Cappellaro

Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in…

Computational Physics · Physics 2025-04-01 Sebastian Johann Wetzel , Seungwoong Ha , Raban Iten , Miriam Klopotek , Ziming Liu

The goals of this chapter are twofold. First, we wish to introduce molecular dynamics (MD) and uncertainty quantification (UQ) in a common setting in order to demonstrate how the latter can increase confidence in the former. In some cases,…

Computational Physics · Physics 2018-01-09 Paul N. Patrone , Andrew Dienstfrey

Statistical learning algorithms provide a generally-applicable framework to sidestep time-consuming experiments, or accurate physics-based modeling, but they introduce a further source of error on top of the intrinsic limitations of the…

Chemical Physics · Physics 2024-05-17 Matthias Kellner , Michele Ceriotti

Artificial Intelligence (AI) has become an integral part of domains such as security, finance, healthcare, medicine, and criminal justice. Explaining the decisions of AI systems in human terms is a key challenge--due to the high complexity…

Artificial Intelligence · Computer Science 2019-11-25 Sheikh Rabiul Islam , William Eberle , Sheikh K. Ghafoor

Uncertainty estimation has been widely studied in medical image segmentation as a tool to provide reliability, particularly in deep learning approaches. However, previous methods generally lack effective supervision in uncertainty…

Computer Vision and Pattern Recognition · Computer Science 2025-10-15 Yuzhu Li , An Sui , Fuping Wu , Xiahai Zhuang

We present a comparison of methods for uncertainty quantification (UQ) in deep learning algorithms in the context of a simple physical system. Three of the most common uncertainty quantification methods - Bayesian Neural Networks (BNN),…

Machine Learning · Computer Science 2020-12-08 João Caldeira , Brian Nord

Quantifying uncertainties for machine learning models is a critical step to reduce human verification effort by detecting predictions with low confidence. This paper proposes a method for uncertainty quantification (UQ) of table structure…

Computer Vision and Pattern Recognition · Computer Science 2024-07-03 Kehinde Ajayi , Leizhen Zhang , Yi He , Jian Wu

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

Machine learning techniques are becoming an integral component of data analysis in High Energy Physics (HEP). These tools provide a significant improvement in sensitivity over traditional analyses by exploiting subtle patterns in…

Data Analysis, Statistics and Probability · Physics 2021-10-04 Aishik Ghosh , Benjamin Nachman , Daniel Whiteson