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Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

Machine Learning · Computer Science 2021-11-04 Jonas Busk , Peter Bjørn Jørgensen , Arghya Bhowmik , Mikkel N. Schmidt , Ole Winther , Tejs Vegge

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

Seismic inversion is essential for geophysical exploration and geological assessment, but it is inherently subject to significant uncertainty. This uncertainty stems primarily from the limited information provided by observed seismic data,…

Geophysics · Physics 2024-09-12 Luping Qu , Mauricio Araya-Polo , Laurent Demanet

Machine learning-based Deepfake detection models have achieved impressive results on benchmark datasets, yet their performance often deteriorates significantly when evaluated on out-of-distribution data. In this work, we investigate an…

Computer Vision and Pattern Recognition · Computer Science 2025-07-09 Haroon Wahab , Hassan Ugail , Lujain Jaleel

We present a novel framework combining Deep Operator Networks (DeepONets) with Physics-Informed Neural Networks (PINNs) to solve partial differential equations (PDEs) and estimate their unknown parameters. By integrating data-driven…

Machine Learning · Computer Science 2025-08-05 Amogh Raj , Carol Eunice Gudumotou , Sakol Bun , Keerthana Srinivasa , Arash Sarshar

State-of-the-art quantum algorithms routinely tune dynamically parametrized cost functionals for combinatorics, machine learning, equation-solving, or energy minimization. However, large search complexity often demands many (noisy) quantum…

Quantum Physics · Physics 2022-01-12 Mogens Dalgaard , Felix Motzoi , Jacob Sherson

Quantum parameter estimation is central to many fields such as quantum computation, communications and metrology. Optimal estimation theory has been instrumental in achieving the best accuracy in quantum parameter estimation, which is…

Quantum Physics · Physics 2015-06-18 Shibdas Roy , Ian R. Petersen , Elanor H. Huntington

Faithful uncertainty quantification (UQ) is paramount in high stakes climate prediction. Deep ensembles, or ensembles of probabilistic neural networks, are state of the art for UQ in machine learning (ML) and are growing increasingly…

Atmospheric and Oceanic Physics · Physics 2026-03-24 Devin M. McAfee , Elizabeth A. Barnes

Speech classification has attracted increasing attention due to its wide applications, particularly in classifying physical and mental states. However, these tasks are challenging due to the high variability in speech signals. Ensemble…

Audio and Speech Processing · Electrical Eng. & Systems 2024-07-25 Bagus Tris Atmaja , Felix Burkhardt

The importance of accurately quantifying forecast uncertainty has motivated much recent research on probabilistic forecasting. In particular, a variety of deep learning approaches has been proposed, with forecast distributions obtained as…

Machine Learning · Statistics 2024-11-11 Benedikt Schulz , Lutz Köhler , Sebastian Lerch

Artificial neural networks will always make a prediction, even when completely uncertain and regardless of the consequences. This obliviousness of uncertainty is a major obstacle towards their adoption in practice. Techniques exist,…

Machine Learning · Computer Science 2021-05-13 Hans Weytjens , Jochen De Weerdt

Deep learning (DL) has shown great potential in medical image enhancement problems, such as super-resolution or image synthesis. However, to date, little consideration has been given to uncertainty quantification over the output image. Here…

The opaque nature of transformer-based models, particularly in applications susceptible to unethical practices such as dark-patterns in user interfaces, requires models that integrate uncertainty quantification to enhance trust in…

Machine Learning · Computer Science 2024-12-09 Javier Muñoz , Álvaro Huertas-García , Carlos Martí-González , Enrique De Miguel Ambite

Interpretability and uncertainty quantification in machine learning can provide justification for decisions, promote scientific discovery and lead to a better understanding of model behavior. Symbolic regression provides inherently…

Neural and Evolutionary Computing · Computer Science 2022-11-23 G. F. Bomarito , P. E. Leser , N. C. M Strauss , K. M. Garbrecht , J. D. Hochhalter

When we use simulation to assess the performance of stochastic systems, the input models used to drive simulation experiments are often estimated from finite real-world data. There exist both input model and simulation estimation…

Methodology · Statistics 2021-08-10 Wei Xie , Cheng Li , Yuefeng Wu , Pu Zhang

Deep Ensembles (DE) are a prominent approach for achieving excellent performance on key metrics such as accuracy, calibration, uncertainty estimation, and out-of-distribution detection. However, hardware limitations of real-world systems…

Characterization of quantum objects, being them states, processes, or measurements, complemented by previous knowledge about them is a valuable approach, especially as it leads to routine procedures for real-life components. To this end,…

Quantum Physics · Physics 2023-06-28 Massimiliano Guarneri , Ilaria Gianani , Marco Barbieri , Andrea Chiuri

Identifying and calibrating quantitative dynamical models for physical quantum systems is important for a variety of applications. Here we present a closed-loop Bayesian learning algorithm for estimating multiple unknown parameters in a…

This paper re-examines the problem of parameter estimation in Bayesian networks with missing values and hidden variables from the perspective of recent work in on-line learning [Kivinen & Warmuth, 1994]. We provide a unified framework for…

Machine Learning · Computer Science 2013-02-08 Eric Bauer , Daphne Koller , Yoram Singer

The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now plausibly target quantitative predictions in a variety of…

Materials Science · Physics 2025-03-04 Danny Perez , Aparna P. A. Subramanyam , Ivan Maliyov , Thomas D. Swinburne