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Development of an accurate, flexible, and numerically efficient uncertainty quantification (UQ) method is one of fundamental challenges in machine learning. Previously, a UQ method called DISCO Nets has been proposed (Bouchacourt et al.,…

Machine Learning · Computer Science 2023-07-06 Takuya Kanazawa , Chetan Gupta

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

A wide range of sustainability and grid-integration strategies depend on workload shifting, which aligns the timing of energy consumption with external signals such as grid curtailment events, carbon intensity, or time-of-use electricity…

Data Structures and Algorithms · Computer Science 2025-10-01 Ezra Johnson , Adam Lechowicz , Mohammad Hajiesmaili

When does a large language model (LLM) know what it does not know? Uncertainty quantification (UQ) provides measures of uncertainty, such as an estimate of the confidence in an LLM's generated output, and is therefore increasingly…

Computation and Language · Computer Science 2025-10-17 Debarun Bhattacharjya , Balaji Ganesan , Junkyu Lee , Radu Marinescu , Katsiaryna Mirylenka , Michael Glass , Xiao Shou

Deep learning-based numerical schemes for solving high-dimensional backward stochastic differential equations (BSDEs) have recently raised plenty of scientific interest. While they enable numerical methods to approximate very…

Numerical Analysis · Mathematics 2023-10-06 Lorenc Kapllani , Long Teng , Matthias Rottmann

We evaluate two different methods for the integration of prediction uncertainty into diagnostic image classifiers to increase patient safety in deep learning. In the first method, Monte Carlo sampling is applied with dropout at test time to…

Image and Video Processing · Electrical Eng. & Systems 2019-08-05 Max-Heinrich Laves , Sontje Ihler , Tobias Ortmaier

Early detection of melanoma is crucial for improving survival rates. Current detection tools often utilize data-driven machine learning methods but often overlook the full integration of multiple datasets. We combine publicly available…

Computer Vision and Pattern Recognition · Computer Science 2024-11-18 SangHyuk Kim , Edward Gaibor , Brian Matejek , Daniel Haehn

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with…

Machine Learning · Computer Science 2023-02-08 Apostolos F Psaros , Xuhui Meng , Zongren Zou , Ling Guo , George Em Karniadakis

Uncertainty quantification (UQ) is a vital step in using mathematical models and simulations to take decisions. The field of cardiac simulation has begun to explore and adopt UQ methods to characterise uncertainty in model inputs and how…

Deep learning motivated by convolutional neural networks has been highly successful in a range of medical imaging problems like image classification, image segmentation, image synthesis etc. However for validation and interpretability, not…

Image and Video Processing · Electrical Eng. & Systems 2024-08-19 Abhinav Sagar

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

Reliable uncertainty quantification (UQ) is essential for ensuring trustworthy downstream use of large language models, especially when they are deployed in decision-support and other knowledge-intensive applications. Model certainty can be…

Computation and Language · Computer Science 2025-11-04 Autumn Toney-Wails , Ryan Wails

Despite the strong predictive performance of deep learning models for traffic prediction, their widespread deployment in real-world intelligent transportation systems has been restrained by a lack of interpretability. Uncertainty…

Computer Vision and Pattern Recognition · Computer Science 2023-08-14 Alexander Timans , Nina Wiedemann , Nishant Kumar , Ye Hong , Martin Raubal

It is critical that machine learning (ML) model predictions be trustworthy for high-throughput catalyst discovery approaches. Uncertainty quantification (UQ) methods allow estimation of the trustworthiness of an ML model, but these methods…

Machine Learning · Computer Science 2023-02-07 Cameron Gruich , Varun Madhavan , Yixin Wang , Bryan Goldsmith

Uncertainty quantification (UQ) in machine learning is currently drawing increasing research interest, driven by the rapid deployment of deep neural networks across different fields, such as computer vision, natural language processing, and…

Machine Learning · Computer Science 2022-08-26 Zongren Zou , Xuhui Meng , Apostolos F Psaros , George Em Karniadakis

Large language models(LLMs) are increasingly expanding their real-world applications across domains, e.g., question answering, autonomous driving, and automatic software development. Despite this achievement, LLMs, as data-driven systems,…

Artificial Intelligence · Computer Science 2025-12-09 Xianzong Wu , Xiaohong Li , Lili Quan , Qiang Hu

Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product…

Machine Learning · Computer Science 2023-10-25 Kajetan Schweighofer , Lukas Aichberger , Mykyta Ielanskyi , Günter Klambauer , Sepp Hochreiter

Deep learning based methods for automatic organ segmentation have shown promise in aiding diagnosis and treatment planning. However, quantifying and understanding the uncertainty associated with model predictions is crucial in critical…

Image and Video Processing · Electrical Eng. & Systems 2023-08-16 Jadie Adams , Shireen Y. Elhabian

Assessing the quality of aleatoric uncertainty estimates from uncertainty quantification (UQ) deep learning methods is important in scientific contexts, where uncertainty is physically meaningful and important to characterize and interpret…

Machine Learning · Computer Science 2024-11-14 Rebecca Nevin , Aleksandra Ćiprijanović , Brian D. Nord

Uncertainty Quantification (UQ) is a key discipline for computational modeling of complex systems, enhancing reliability of engineering simulations. In crashworthiness, having an accurate assessment of the behavior of the model uncertainty…

Methodology · Statistics 2021-09-17 Marc Rocas , Alberto García-González , Sergio Zlotnik , Xabier Larráyoz , Pedro Díez
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