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Diagnostic testing provides a unique setting for studying and developing tools in classification theory. In such contexts, the concept of prevalence, i.e. the number of individuals with a given condition, is fundamental, both as an inherent…

Proper quantification of predictive uncertainty is essential for the use of machine learning in safety-critical applications. Various uncertainty measures have been proposed for this purpose, typically claiming superiority over other…

机器学习 · 计算机科学 2025-12-16 Paul Hofman , Yusuf Sale , Eyke Hüllermeier

Recently, combinations of generative and Bayesian machine learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated…

机器学习 · 计算机科学 2024-11-21 Sebastian Bieringer , Sascha Diefenbacher , Gregor Kasieczka , Mathias Trabs

Uncertainty Quantification (UQ) is pivotal in enhancing the robustness, reliability, and interpretability of Machine Learning (ML) systems for healthcare, optimizing resources and improving patient care. Despite the emergence of ML-based…

Large Language Models (LLMs) excel in text generation, reasoning, and decision-making, enabling their adoption in high-stakes domains such as healthcare, law, and transportation. However, their reliability is a major concern, as they often…

计算与语言 · 计算机科学 2025-06-05 Xiaoou Liu , Tiejin Chen , Longchao Da , Chacha Chen , Zhen Lin , Hua Wei

Uncertainty estimation bears the potential to make deep learning (DL) systems more reliable. Standard techniques for uncertainty estimation, however, come along with specific combinations of strengths and weaknesses, e.g., with respect to…

机器学习 · 计算机科学 2022-05-02 Joachim Sicking , Maram Akila , Jan David Schneider , Fabian Hüger , Peter Schlicht , Tim Wirtz , Stefan Wrobel

The widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using atomistic modeling. However, the inherently…

化学物理 · 物理学 2025-03-13 Federico Grasselli , Sanggyu Chong , Venkat Kapil , Silvia Bonfanti , Kevin Rossi

When the cost of misclassifying a sample is high, it is useful to have an accurate estimate of uncertainty in the prediction for that sample. There are also multiple types of uncertainty which are best estimated in different ways, for…

机器学习 · 计算机科学 2019-03-18 Richard Harang , Ethan M. Rudd

Assessing uncertainty is an important step towards ensuring the safety and reliability of machine learning systems. Existing uncertainty estimation techniques may fail when their modeling assumptions are not met, e.g. when the data…

机器学习 · 计算机科学 2017-01-24 Volodymyr Kuleshov , Stefano Ermon

Predictions and forecasts of machine learning models should take the form of probability distributions, aiming to increase the quantity of information communicated to end users. Although applications of probabilistic prediction and…

机器学习 · 统计学 2024-03-19 Hristos Tyralis , Georgia Papacharalampous

In this PhD thesis, we propose a novel framework for uncertainty quantification in machine learning, which is based on proper scores. Uncertainty quantification is an important cornerstone for trustworthy and reliable machine learning…

机器学习 · 计算机科学 2025-08-26 Sebastian G. Gruber

Uncertainty has long been a critical area of study in robotics, particularly when robots are equipped with analytical models. As we move towards the widespread use of deep neural networks in robots, which have demonstrated remarkable…

机器人学 · 计算机科学 2024-05-07 Ransalu Senanayake

Accurate quantification of model uncertainty has long been recognized as a fundamental requirement for trusted AI. In regression tasks, uncertainty is typically quantified using prediction intervals calibrated to a specific operating point,…

机器学习 · 计算机科学 2021-06-03 Jiri Navratil , Benjamin Elder , Matthew Arnold , Soumya Ghosh , Prasanna Sattigeri

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…

机器学习 · 计算机科学 2025-07-30 Isaac Roberts , Alexander Schulz , Sarah Schroeder , Fabian Hinder , Barbara Hammer

The application of machine learning (ML) techniques in wireless communication domain has seen a tremendous growth over the years especially in the wireless sensing domain. However, the questions surrounding the ML model's inference…

信号处理 · 电气工程与系统科学 2022-10-13 Amit Kachroo , Sai Prashanth Chinnapalli

The inability of artificial neural networks to assess the uncertainty of their predictions is an impediment to their widespread use. We distinguish two types of learnable uncertainty: model uncertainty due to a lack of training data and…

机器学习 · 计算机科学 2022-06-14 Hans Weytjens , Jochen De Weerdt

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…

机器学习 · 计算机科学 2020-05-21 Lior Hirschfeld , Kyle Swanson , Kevin Yang , Regina Barzilay , Connor W. Coley

This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metrics for the validation and benchmarking of data-derived…

化学物理 · 物理学 2021-01-26 Gaurav Vishwakarma , Aditya Sonpal , Johannes Hachmann

Uncertainty quantification is a critical aspect of machine learning models, providing important insights into the reliability of predictions and aiding the decision-making process in real-world applications. This paper proposes a novel way…

机器学习 · 计算机科学 2024-01-02 Yusuf Sale , Paul Hofman , Lisa Wimmer , Eyke Hüllermeier , Thomas Nagler

Uncertainty quantification by ensemble learning is explored in terms of an application from computational optical form measurements. The application requires to solve a large-scale, nonlinear inverse problem. Ensemble learning is used to…

机器学习 · 计算机科学 2021-03-03 Lara Hoffmann , Ines Fortmeier , Clemens Elster