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Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies…

Machine Learning · Statistics 2024-01-25 Pascal Pernot

Large Language Models (LLMs) have demonstrated remarkable capability in a variety of NLP tasks. However, LLMs are also prone to generate nonfactual content. Uncertainty Quantification (UQ) is pivotal in enhancing our understanding of a…

Computation and Language · Computer Science 2024-10-07 Caiqi Zhang , Fangyu Liu , Marco Basaldella , Nigel Collier

Recent data- and learning-based sound source localization (SSL) methods have shown strong performance in challenging acoustic scenarios. However, little work has been done on adapting such methods to track consistently multiple sources…

Audio and Speech Processing · Electrical Eng. & Systems 2023-06-06 David Diaz-Guerra , Archontis Politis , Tuomas Virtanen

Reliable uncertainty quantification (UQ) is essential when employing large language models (LLMs) in high-risk domains such as clinical question answering (QA). In this work, we evaluate uncertainty estimation methods for clinical QA…

Computation and Language · Computer Science 2026-01-27 Alberto Testoni , Iacer Calixto

Deep learning models for semantic segmentation are prone to poor performance in real-world applications due to the highly challenging nature of the task. Model uncertainty quantification (UQ) is one way to address this issue of lack of…

Computer Vision and Pattern Recognition · Computer Science 2022-11-04 Rishabh Singh , Jose C. Principe

Machine learning (ML) offers promising new approaches to tackle complex problems and has been increasingly adopted in chemical and materials sciences. Broadly speaking, ML models employ generic mathematical functions and attempt to learn…

Materials Science · Physics 2024-08-21 Jin Dai , Santosh Adhikari , Mingjian Wen

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

Deep neural networks (DNNs) have achieved tremendous success in computer vision, natural language processing, and scientific and engineering domains. However, DNNs can make unexpected, incorrect, yet overconfident predictions, leading to…

Machine Learning · Computer Science 2025-12-16 Wenchong He , Zhe Jiang , Tingsong Xiao , Zelin Xu , Yukun Li

Uncertainty quantification (UQ) plays a pivotal role in reduction of uncertainties during both optimization and decision making processes. It can be applied to solve a variety of real-world applications in science and engineering. Bayesian…

Uncertainty quantification (UQ) is the process of systematically determining and characterizing the degree of confidence in computational model predictions. In the context of systems biology, especially with dynamic models, UQ is crucial…

Machine Learning · Statistics 2024-10-29 Alberto Portela , Julio R. Banga , Marcos Matabuena

Uncertainty quantification (UQ) for foundation models is essential to identify and mitigate potential hallucinations in automatically generated text. However, heuristic UQ approaches lack formal guarantees for key metrics such as the false…

Computation and Language · Computer Science 2025-06-26 Zhiyuan Wang , Jinhao Duan , Qingni Wang , Xiaofeng Zhu , Tianlong Chen , Xiaoshuang Shi , Kaidi Xu

We consider two conceptually different approaches for assessing the reliability of the individual predictions of a classifier: Robustness Quantification (RQ) and Uncertainty Quantification (UQ). We compare both approaches on a number of…

Machine Learning · Computer Science 2025-12-18 Adrián Detavernier , Jasper De Bock

The changesets (or patches) that fix open source software vulnerabilities form critical datasets for various machine learning security-enhancing applications, such as automated vulnerability patching and silent fix detection. These patch…

Software Engineering · Computer Science 2025-09-23 Hui Chen , Yunhua Zhao , Kostadin Damevski

The rapid advancement of quantum hardware calls for the development of reliable methods to certify its correct functioning. However, existing certification tests often fall short: they either rely on flawless state preparation and…

Quantum Physics · Physics 2026-03-16 Jan Nöller , Nikolai Miklin , Martin Kliesch , Mariami Gachechiladze

Effective Uncertainty Quantification (UQ) represents a key aspect for reliable deployment of Large Language Models (LLMs) in automated decision-making and beyond. Yet, for LLM generation with multiple choice structure, the state-of-the-art…

Machine Learning · Computer Science 2025-11-18 Ramzi Dakhmouche , Adrien Letellier , Hossein Gorji

In modern process industries, data-driven models are important tools for real-time monitoring when key performance indicators are difficult to measure directly. While accurate predictions are essential, reliable uncertainty quantification…

Machine Learning · Computer Science 2026-04-07 Yiran Ma , Jerome Le Ny , Zhichao Chen , Zhihuan Song

Large language models (LLMs) have transformed natural language processing, but their reliable deployment requires effective uncertainty quantification (UQ). Existing UQ methods are often heuristic and lack a probabilistic interpretation.…

Computation and Language · Computer Science 2025-11-06 Haoyi Song , Ruihan Ji , Naichen Shi , Fan Lai , Raed Al Kontar

We introduce a novel approach for calibrating uncertainty quantification (UQ) tailored for multi-modal large language models (LLMs). Existing state-of-the-art UQ methods rely on consistency among multiple responses generated by the LLM on…

The recent research in semi-supervised learning (SSL) is mostly dominated by consistency regularization based methods which achieve strong performance. However, they heavily rely on domain-specific data augmentations, which are not easy to…

Machine Learning · Computer Science 2021-04-20 Mamshad Nayeem Rizve , Kevin Duarte , Yogesh S Rawat , Mubarak Shah

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