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Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…

Machine Learning · Computer Science 2023-12-27 Aik Rui Tan , Shingo Urata , Samuel Goldman , Johannes C. B. Dietschreit , Rafael Gómez-Bombarelli

While neural networks have demonstrated impressive performance across various tasks, accurately quantifying uncertainty in their predictions is essential to ensure their trustworthiness and enable widespread adoption in critical systems.…

Machine Learning · Statistics 2025-11-11 Joseph Wilson , Chris van der Heide , Liam Hodgkinson , Fred Roosta

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

Image-based computational fluid dynamics (CFD) modeling enables derivation of hemodynamic information, which has become a paradigm in cardiovascular research and healthcare. Nonetheless, the predictive accuracy largely depends on precisely…

Fluid Dynamics · Physics 2021-07-20 Han Gao , Xueyu Zhu , Jian-Xun Wang

Uncertainty quantification is a critical yet unsolved challenge for deep learning, especially for the time series imputation with irregularly sampled measurements. To tackle this problem, we propose a novel framework based on the principles…

Machine Learning · Computer Science 2023-06-05 Shweta Dahale , Sai Munikoti , Balasubramaniam Natarajan

Machine-learned potentials (MLPs) have revolutionized materials discovery by providing accurate and efficient predictions of molecular and material properties. Graph Neural Networks (GNNs) have emerged as a state-of-the-art approach due to…

Machine Learning · Computer Science 2025-04-18 Tirtha Vinchurkar , Kareem Abdelmaqsoud , John R. Kitchin

In recent years, operator learning, particularly the DeepONet, has received much attention for efficiently learning complex mappings between input and output functions across diverse fields. However, in practical scenarios with limited and…

Machine Learning · Computer Science 2024-03-07 Andrew Pensoneault , Xueyu Zhu

Quantifying uncertainties for machine learning models is a critical step to reduce human verification effort by detecting predictions with low confidence. This paper proposes a method for uncertainty quantification (UQ) of table structure…

Computer Vision and Pattern Recognition · Computer Science 2024-07-03 Kehinde Ajayi , Leizhen Zhang , Yi He , Jian Wu

A problem of considerable importance within the field of uncertainty quantification (UQ) is the development of efficient methods for the construction of accurate surrogate models. Such efforts are particularly important to applications…

Computational Physics · Physics 2019-03-01 Rohit Tripathy , Ilias Bilionis

Coherent anti-Stokes Raman scattering (CARS) spectroscopy is a powerful and rapid technique widely used in medicine, material science, and chemical analyses. However, its effectiveness is hindered by the presence of a non-resonant…

Physics-Informed Neural Networks (PINNs) are gaining popularity as a method for solving differential equations. While being more feasible in some contexts than the classical numerical techniques, PINNs still lack credibility. A remedy for…

Machine Learning · Computer Science 2022-12-15 Olga Graf , Pablo Flores , Pavlos Protopapas , Karim Pichara

Uncertainty Quantification (UQ) is crucial for ensuring the reliability of automated image segmentations in safety-critical domains like biomedical image analysis or autonomous driving. In segmentation, UQ generates pixel-wise uncertainty…

Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are…

Machine Learning · Computer Science 2026-05-07 Soyoung park , Hwanjun Song , Sungsu Lim

Reconstructing high-dimensional spatiotemporal fields from sparse sensor measurements is critical in a wide range of scientific applications. The SHallow REcurrent Decoder (SHRED) architecture is a recent state-of-the-art architecture that…

Machine Learning · Computer Science 2026-04-03 Mars Liyao Gao , Yuxuan Bao , Amy S. Rude , Xinwei Shen , J. Nathan Kutz

In this work, a model based on the Physics - Informed Neural Networks (PINNs) for solving elastic deformation of heterogeneous solids and associated Uncertainty Quantification (UQ) is presented. For the present study, the PINNs framework -…

Inverse problems aim to determine model parameters of a mathematical problem from given observational data. Neural networks can provide an efficient tool to solve these problems. In the context of Bayesian inverse problems, Uncertainty…

Numerical Analysis · Mathematics 2025-09-16 Andrea Tonini , Tan Bui-Thanh , Francesco Regazzoni , Luca Dede' , Alfio Quarteroni

Neural operators aim to approximate the solution operator of a system of differential equations purely from data. They have shown immense success in modeling complex dynamical systems across various domains. However, the occurrence of…

Machine Learning · Computer Science 2025-04-01 Christopher Bülte , Philipp Scholl , Gitta Kutyniok

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

Models are often given in terms of differential equations to represent physical systems. In the presence of uncertainty, accurate prediction of the behavior of these systems using the models requires understanding the effect of uncertainty…

Computational Physics · Physics 2020-08-12 Subhayan De

Robust uncertainty quantification (UQ) remains a critical barrier to the safe deployment of deep learning in real-time virtual sensing, particularly in high-stakes domains where sparse, noisy, or non-collocated sensor data are the norm. We…

Machine Learning · Computer Science 2025-07-17 Kazuma Kobayashi , Shailesh Garg , Farid Ahmed , Souvik Chakraborty , Syed Bahauddin Alam
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