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In the past decades, most work in the area of data analysis and machine learning was focused on optimizing predictive models and getting better results than what was possible with existing models. To what extent the metrics with which such…

Machine Learning · Statistics 2024-05-06 Nicolas Dewolf

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

This paper addresses a significant gap in explainable AI: the necessity of interpreting epistemic uncertainty in model explanations. Although current methods mainly focus on explaining predictions, with some including uncertainty, they fail…

Artificial Intelligence · Computer Science 2024-10-10 Helena Löfström , Tuwe Löfström , Johan Hallberg Szabadvary

This paper provides a tutorial about uncertainty quantification (UQ) for those who have no background but are interested in learning more in this area. It exploits many very simple examples, which are understandable to undergraduates, to…

Dynamical Systems · Mathematics 2025-10-07 Nan Chen , Stephen Wiggins , Marios Andreou

Quantifying uncertainty of machine learning model predictions is essential for reliable decision-making, especially in safety-critical applications. Recently, uncertainty quantification (UQ) theory has advanced significantly, building on a…

Machine Learning · Computer Science 2025-10-01 Alexander Fishkov , Kajetan Schweighofer , Mykyta Ielanskyi , Nikita Kotelevskii , Mohsen Guizani , Maxim Panov

A central question in machine learning is how reliable the predictions of a trained model are. Reliability includes the identification of instances for which a model is likely not to be trusted based on an analysis of the learning system…

Quantum Physics · Physics 2026-01-21 Marie Kempkes , Jakob Spiegelberg , Evert van Nieuwenburg , Vedran Dunjko

Uncertainty quantification is one of the most crucial tasks to obtain trustworthy and reliable machine learning models for decision making. However, most research in this domain has only focused on problems with small label spaces and…

Machine Learning · Computer Science 2022-10-20 Jyun-Yu Jiang , Wei-Cheng Chang , Jiong Zhong , Cho-Jui Hsieh , Hsiang-Fu Yu

Benchmarking the capabilities of AI systems, including Large Language Models (LLMs) and Vision Models, typically ignores the impact of uncertainty in the underlying ground truth answers from experts. This ambiguity is not just limited to…

Virtual Diagnostic (VD) is a deep learning tool that can be used to predict a diagnostic output. VDs are especially useful in systems where measuring the output is invasive, limited, costly or runs the risk of damaging the output. Given a…

Accelerator Physics · Physics 2021-08-02 Owen Convery , Lewis Smith , Yarin Gal , Adi Hanuka

The integration of physics-based knowledge with machine learning models is increasingly shaping the monitoring, diagnostics, and prognostics of electrical transformers. In this two-part series, the first paper introduced the foundations of…

Machine Learning · Computer Science 2025-12-30 Jose I. Aizpurua

Classifiers are often tested on relatively small data sets, which should lead to uncertain performance metrics. Nevertheless, these metrics are usually taken at face value. We present an approach to quantify the uncertainty of…

Machine Learning · Statistics 2021-03-05 Niklas Tötsch , Daniel Hoffmann

Uncertainty quantification (UQ) is essential for assessing the reliability of Earth observation (EO) products. However, the extensive use of machine learning models in EO introduces an additional layer of complexity, as those models…

Machine Learning · Computer Science 2024-12-10 Yuanyuan Wang , Qian Song , Dawood Wasif , Muhammad Shahzad , Christoph Koller , Jonathan Bamber , Xiao Xiang Zhu

Measurement of uncertainty of predictions from machine learning methods is important across scientific domains and applications. We present, to our knowledge, the first such technique that quantifies the uncertainty of predictions from a…

Machine Learning · Statistics 2022-04-04 Alex Hagen , Karl Pazdernik , Nicole LaHaye , Marjolein Oostrom

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

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Both uncertainty estimation and interpretability are important factors for trustworthy machine learning systems. However, there is little work at the intersection of these two areas. We address this gap by proposing a novel method for…

Machine Learning · Statistics 2021-03-19 Javier Antorán , Umang Bhatt , Tameem Adel , Adrian Weller , José Miguel Hernández-Lobato

We consider the problem of uncertainty quantification for an unknown low-rank matrix $\mathbf{X}$, given a partial and noisy observation of its entries. This quantification of uncertainty is essential for many real-world problems, including…

Methodology · Statistics 2022-03-28 Henry Shaowu Yuchi , Simon Mak , Yao Xie

Validation of prediction uncertainty (PU) is becoming an essential task for modern computational chemistry. Designed to quantify the reliability of predictions in meteorology, the calibration-sharpness (CS) framework is now widely used to…

Chemical Physics · Physics 2022-10-03 Pascal Pernot

The use of AI systems in healthcare for the early screening of diseases is of great clinical importance. Deep learning has shown great promise in medical imaging, but the reliability and trustworthiness of AI systems limit their deployment…

Image and Video Processing · Electrical Eng. & Systems 2023-05-17 Ke Zou , Zhihao Chen , Xuedong Yuan , Xiaojing Shen , Meng Wang , Huazhu Fu

After the tremendous advances of deep learning and other AI methods, more attention is flowing into other properties of modern approaches, such as interpretability, fairness, etc. combined in frameworks like Responsible AI. Two research…

Artificial Intelligence · Computer Science 2021-05-26 Dominik Seuß