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This work demonstrates the ability to produce readily interpretable statistical metrics for model fit, fixed effects covariance coefficients, and prediction confidence. Importantly, this work compares 4 suitable and commonly applied…

Machine Learning · Statistics 2022-11-30 Alex Treacher , Kevin Nguyen , Dylan Owens , Daniel Heitjan , Albert Montillo

The practice of uncertainty quantification (UQ) validation, notably in machine learning for the physico-chemical sciences, rests on several graphical methods (scattering plots, calibration curves, reliability diagrams and confidence curves)…

Chemical Physics · Physics 2023-03-31 Pascal Pernot

In the era of big data, machine learning (ML) has become a powerful tool in various fields, notably impacting structural dynamics. ML algorithms offer advantages by modeling physical phenomena based on data, even in the absence of…

Machine Learning · Computer Science 2025-10-21 Wang-Ji Yan , Lin-Feng Mei , Jiang Mo , Costas Papadimitriou , Ka-Veng Yuen , Michael Beer

Uncertainty quantification (UQ) has emerged as a promising approach for detecting hallucinations and low-quality output of Large Language Models (LLMs). However, obtaining proper uncertainty scores is complicated by the conditional…

Precise probabilistic forecasts are fundamental for energy risk management, and there is a wide range of both statistical and machine learning models for this purpose. Inherent to these probabilistic models is some form of uncertainty…

Machine Learning · Computer Science 2025-10-10 Andreas Lebedev , Abhinav Das , Sven Pappert , Stephan Schlüter

Learning to quantify (a.k.a.\ quantification) is a task concerned with training unbiased estimators of class prevalence via supervised learning. This task originated with the observation that "Classify and Count" (CC), the trivial method of…

Machine Learning · Computer Science 2021-09-22 Alejandro Moreo , Fabrizio Sebastiani

Uncertainty quantification is an important task in machine learning - a task in which standardneural networks (NNs) have traditionally not excelled. This can be a limitation for safety-critical applications, where uncertainty-aware methods…

Machine Learning · Computer Science 2024-01-05 Felix Fiedler , Sergio Lucia

Deep learning models are extensively used in various safety critical applications. Hence these models along with being accurate need to be highly reliable. One way of achieving this is by quantifying uncertainty. Bayesian methods for UQ…

Computer Vision and Pattern Recognition · Computer Science 2020-07-06 Swaroop Bhandary K , Nico Hochgeschwender , Paul Plöger , Frank Kirchner , Matias Valdenegro-Toro

We propose a new and intuitive metric for aleatoric uncertainty quantification (UQ), the prevalence of class collisions defined as the same input being observed in different classes. We use the rate of class collisions to define the…

Machine Learning · Computer Science 2026-03-19 Jesse Friedbaum , Sudarshan Adiga , Ravi Tandon

Machine learning methods are increasingly widely used in high-risk settings such as healthcare, transportation, and finance. In these settings, it is important that a model produces calibrated uncertainty to reflect its own confidence and…

Artificial Intelligence · Computer Science 2022-09-09 Sophia Sun

While generative models have become increasingly prevalent across various domains, fundamental concerns regarding their reliability persist. A crucial yet understudied aspect of these models is the uncertainty quantification surrounding…

Machine Learning · Computer Science 2025-11-17 Giorgio Morales , Frederic Jurie , Jalal Fadili

Although neural networks are powerful function approximators, the underlying modelling assumptions ultimately define the likelihood and thus the hypothesis class they are parameterizing. In classification, these assumptions are minimal as…

Machine Learning · Computer Science 2021-11-24 Maria R. Cervera , Rafael Dätwyler , Francesco D'Angelo , Hamza Keurti , Benjamin F. Grewe , Christian Henning

Automating chest radiograph interpretation using Deep Learning (DL) models has the potential to significantly improve clinical workflows, decision-making, and large-scale health screening. However, in medical settings, merely optimising…

Computation and Language · Computer Science 2025-05-08 Gianluca Manzo , Julia Ive

Uncertainty-quantification methods are applied to estimate the confidence of deep-neural-networks classifiers over their predictions. However, most widely used methods are known to be overconfident. We address this problem by developing an…

Machine Learning · Computer Science 2023-05-19 Luigi Sbailò , Luca M. Ghiringhelli

Decision Focused Learning has emerged as a critical paradigm for integrating machine learning with downstream optimisation. Despite its promise, existing methodologies predominantly rely on probabilistic models and focus narrowly on task…

Machine Learning · Computer Science 2025-03-21 Keivan Shariatmadar , Neil Yorke-Smith , Ahmad Osman , Fabio Cuzzolin , Hans Hallez , David Moens

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…

Chemical Physics · Physics 2021-01-26 Gaurav Vishwakarma , Aditya Sonpal , Johannes Hachmann

This paper explores uncertainty quantification (UQ) as an indicator of the trustworthiness of automated deep-learning (DL) tools in the context of white matter lesion (WML) segmentation from magnetic resonance imaging (MRI) scans of…

Some popular Machine Learning Uncertainty Quantification (ML-UQ) calibration statistics do not have predefined reference values and are mostly used in comparative studies. In consequence, calibration is almost never validated and the…

Machine Learning · Statistics 2024-06-25 Pascal Pernot

Uncertainty quantification (UQ) has become critical for evaluating the reliability of artificial intelligence systems, especially in medical image segmentation. This study addresses the interpretability of instance-wise uncertainty values…

To achieve high performance of a machine learning (ML) task, a deep learning-based model must implicitly capture the entire distribution from data. Thus, it requires a huge amount of training samples, and data are expected to fully present…

Machine Learning · Computer Science 2021-11-17 Hung Nguyen , Morris Chang