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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

We propose a novel framework for uncertainty quantification via information bottleneck (IB-UQ) for scientific machine learning tasks, including deep neural network (DNN) regression and neural operator learning (DeepONet). Specifically, we…

Numerical Analysis · Mathematics 2023-05-31 Ling Guo , Hao Wu , Wenwen Zhou , Yan Wang , Tao Zhou

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

We evaluate uncertainty quantification (UQ) methods for deep learning applied to liquid argon time projection chamber (LArTPC) physics analysis tasks. As deep learning applications enter widespread usage among physics data analysis, neural…

High Energy Physics - Experiment · Physics 2023-11-02 Dae Heun Koh , Aashwin Mishra , Kazuhiro Terao

Deep learning-based surrogate models have demonstrated remarkable advantages over classical solvers in terms of speed, often achieving speedups of 10 to 1000 times over traditional partial differential equation (PDE) solvers. However, a…

Machine Learning · Computer Science 2024-02-14 Tailin Wu , Willie Neiswanger , Hongtao Zheng , Stefano Ermon , Jure Leskovec

Uncertainty quantification (UQ) in scientific machine learning is increasingly critical as neural networks are widely adopted to tackle complex problems across diverse scientific disciplines. For physics-informed neural networks (PINNs), a…

Machine Learning · Statistics 2025-10-20 Frank Shih , Zhenghao Jiang , Faming Liang

Deep learning has been shown to be highly effective for automatic modulation classification (AMC), which is a pivotal technology for next-generation cognitive communications. Yet, existing deep learning methods for AMC often lack robust…

Signal Processing · Electrical Eng. & Systems 2025-12-03 Huian Yang , Rajeev Sahay

Uncertainty quantification (UQ) in deep learning regression is of wide interest, as it supports critical applications including sequential decision making and risk-sensitive tasks. In heteroskedastic regression, where the uncertainty of the…

Machine Learning · Computer Science 2026-03-03 Mikkel Jordahn , Jonas Vestergaard Jensen , James Harrison , Michael Riis Andersen , Mikkel N. Schmidt

Operator learning is a recently developed generalization of regression to mappings between functions. It promises to drastically reduce expensive numerical integration of PDEs to fast evaluations of mappings between functional states of a…

Machine Learning · Computer Science 2025-12-23 Tian Yu Yen , Reese E. Jones , Ravi G. Patel

Operator learning enables fast surrogate modeling of high-dimensional dynamical systems, but existing approaches face two fundamental limitations: quadratic inference complexity and unreliable uncertainty quantification in safety-critical…

Machine Learning · Computer Science 2026-05-04 Purav Matlia , Christian Moya , Guang Lin

Neural operators (NOs) provide fast, resolution-invariant surrogates for mapping input fields to PDE solution fields, but their predictions can exhibit significant epistemic uncertainty due to finite data, imperfect optimization, and…

Machine Learning · Computer Science 2026-03-13 Haoze Song , Zhihao Li , Mengyi Deng , Xin Li , Duyi Pan , Zhilu Lai , Wei Wang

Researchers have proposed several approaches for neural network (NN) based uncertainty quantification (UQ). However, most of the approaches are developed considering strong assumptions. Uncertainty quantification algorithms often perform…

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

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify the uncertainty of their…

Machine Learning · Computer Science 2025-11-14 Adrien Lafage , Olivier Laurent , Firas Gabetni , Gianni Franchi

Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models require uncertainty quantification (UQ) as drug discovery explores chemical space beyond the training…

Machine Learning · Computer Science 2022-11-01 Ya Ju Fan , Jonathan E. Allen , Kevin S. McLoughlin , Da Shi , Brian J. Bennion , Xiaohua Zhang , Felice C. Lightstone

In the realm of computational science and engineering, constructing models that reflect real-world phenomena requires solving partial differential equations (PDEs) with different conditions. Recent advancements in neural operators, such as…

Quantum Physics · Physics 2025-06-11 Pengpeng Xiao , Muqing Zheng , Anran Jiao , Xiu Yang , Lu Lu

Recent performance breakthroughs in Artificial intelligence (AI) and Machine learning (ML), especially advances in Deep learning (DL), the availability of powerful, easy-to-use ML libraries (e.g., scikit-learn, TensorFlow, PyTorch.), and…

Machine Learning · Computer Science 2023-03-24 Mahmoud Yaseen , Xu Wu

OOD detection has become more pertinent with advances in network design and increased task complexity. Identifying which parts of the data a given network is misclassifying has become as valuable as the network's overall performance. We can…

Computer Vision and Pattern Recognition · Computer Science 2024-03-05 Rishi Singhal , Srinath Srinivasan

Techniques from artificial intelligence and machine learning are increasingly employed in nuclear theory, however, the uncertainties that arise from the complex parameter manifold encoded by the neural networks are often overlooked.…

Nuclear Theory · Physics 2025-10-29 Mengyao Huang , Kyle A. Wendt , Nicolas F. Schunck , Erika M. Holmbeck

This study aims to comprehensively investigate the deep ensemble approach, an approximate Bayesian inference, in the multi-output regression task for predicting the aerodynamic performance of a missile configuration. To this end, the effect…

Machine Learning · Computer Science 2023-11-27 Sunwoong Yang , Kwanjung Yee