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Traditional deep learning (DL) models are powerful classifiers, but many approaches do not provide uncertainties for their estimates. Uncertainty quantification (UQ) methods for DL models have received increased attention in the literature…

Machine Learning · Computer Science 2023-08-14 Daniel Ries , Joshua Michalenko , Tyler Ganter , Rashad Imad-Fayez Baiyasi , Jason Adams

We consider the problem of modeling heterogeneous materials where micro-scale dynamics and interactions affect global behavior. In the presence of heterogeneities in material microstructure it is often impractical, if not impossible, to…

Materials Science · Physics 2022-11-03 Yiming Fan , Marta D'Elia , Yue Yu , Habib N. Najm , Stewart Silling

Partial differential equations (PDEs) are central to modeling physical and engineering systems, but repeatedly solving parametric PDEs remains computationally expensive. Operator learning enables fast surrogate inference, yet typically…

Quantum Physics · Physics 2026-05-28 Chanyoung Kim , Myeonghwan Seong , Yujin Kim , Daniel K. Park , Youngjoon Hong

Deep learning-based object pose estimators are often unreliable and overconfident especially when the input image is outside the training domain, for instance, with sim2real transfer. Efficient and robust uncertainty quantification (UQ) in…

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can…

Chemical Physics · Physics 2023-07-28 Stephan Thaler , Gregor Doehner , Julija Zavadlav

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

With the increased use of data-driven approaches and machine learning-based methods in material science, the importance of reliable uncertainty quantification (UQ) of the predicted variables for informed decision-making cannot be…

Machine Learning · Computer Science 2024-05-15 Longze Li , Jiang Chang , Aleksandar Vakanski , Yachun Wang , Tiankai Yao , Min Xian

Deep learning is gaining increasing popularity for spatiotemporal forecasting. However, prior works have mostly focused on point estimates without quantifying the uncertainty of the predictions. In high stakes domains, being able to…

Artificial Intelligence · Computer Science 2021-06-15 Dongxia Wu , Liyao Gao , Xinyue Xiong , Matteo Chinazzi , Alessandro Vespignani , Yi-An Ma , Rose Yu

Current methods commonly used for uncertainty quantification (UQ) in deep learning (DL) models utilize Bayesian methods which are computationally expensive and time-consuming. In this paper, we provide a detailed study of UQ based on…

High Energy Physics - Experiment · Physics 2025-01-13 Ayush Khot , Xiwei Wang , Avik Roy , Volodymyr Kindratenko , Mark S. Neubauer

Uncertainty quantification (UQ) in scientific machine learning (SciML) becomes increasingly critical as neural networks (NNs) are being widely adopted in addressing complex problems across various scientific disciplines. Representative…

Machine Learning · Computer Science 2023-11-21 Zongren Zou , Xuhui Meng , George Em Karniadakis

Uncertainty quantification (UQ) is an essential tool for applying deep neural networks (DNNs) to real world tasks, as it attaches a degree of confidence to DNN outputs. However, despite its benefits, UQ is often left out of the standard DNN…

Computer Vision and Pattern Recognition · Computer Science 2024-10-07 Nils Lehmann , Jakob Gawlikowski , Adam J. Stewart , Vytautas Jancauskas , Stefan Depeweg , Eric Nalisnick , Nina Maria Gottschling

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

Uncertainty Quantification (UQ) is an important building block for the reliable use of neural networks in real-world scenarios, as it can be a useful tool in identifying faulty predictions. Speech emotion recognition (SER) models can suffer…

Sound · Computer Science 2024-07-02 Oliver Schrüfer , Manuel Milling , Felix Burkhardt , Florian Eyben , Björn Schuller

We introduce a physics-informed Bayesian Neural Network (BNN) with flow approximated posteriors using multiplicative normalizing flows (MNF) for detailed uncertainty quantification (UQ) at the physics event-level. Our method is capable of…

Machine Learning · Computer Science 2023-10-05 Cristiano Fanelli , James Giroux

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…

Uncertainty quantification (UQ) has increasing importance in building robust high-performance and generalizable materials property prediction models. It can also be used in active learning to train better models by focusing on getting new…

Materials Science · Physics 2022-11-14 Daniel Varivoda , Rongzhi Dong , Sadman Sadeed Omee , Jianjun Hu

Active learning frameworks offer efficient data annotation without remarkable accuracy degradation. In other words, active learning starts training the model with a small size of labeled data while exploring the space of unlabeled data in…

Machine Learning · Computer Science 2022-04-22 Salman Mohamadi , Hamidreza Amindavar

Neural networks predictions are unreliable when the input sample is out of the training distribution or corrupted by noise. Being able to detect such failures automatically is fundamental to integrate deep learning algorithms into robotics.…

Computer Vision and Pattern Recognition · Computer Science 2020-02-18 Antonio Loquercio , Mattia Segù , Davide Scaramuzza

The introduction of the Segment Anything Model (SAM) has paved the way for numerous semantic segmentation applications. For several tasks, quantifying the uncertainty of SAM is of particular interest. However, the ambiguous nature of the…

Computer Vision and Pattern Recognition · Computer Science 2025-07-30 Timo Kaiser , Thomas Norrenbrock , Bodo Rosenhahn

Ordinary and partial differential equations (ODEs/PDEs) play a paramount role in analyzing and simulating complex dynamic processes across all corners of science and engineering. In recent years machine learning tools are aspiring to…

Machine Learning · Computer Science 2021-06-11 Sifan Wang , Paris Perdikaris