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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

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

Uncertainty Quantification (UQ) has gained traction in an attempt to improve the interpretability and robustness of machine learning predictions. Specifically (medical) biosignals such as electroencephalography (EEG), electrocardiography…

Signal Processing · Electrical Eng. & Systems 2025-06-06 Ivo Pascal de Jong , Andreea Ioana Sburlea , Matias Valdenegro-Toro

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

Increasingly high-stakes decisions are made using neural networks in order to make predictions. Specifically, meteorologists and hedge funds apply these techniques to time series data. When it comes to prediction, there are certain…

Machine Learning · Computer Science 2022-11-14 Levente Foldesi , Matias Valdenegro-Toro

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

Deep learning models for semantic segmentation are prone to poor performance in real-world applications due to the highly challenging nature of the task. Model uncertainty quantification (UQ) is one way to address this issue of lack of…

Computer Vision and Pattern Recognition · Computer Science 2022-11-04 Rishabh Singh , Jose C. Principe

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

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

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

Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions…

Chemical Physics · Physics 2024-04-18 Yinghao Li , Lingkai Kong , Yuanqi Du , Yue Yu , Yuchen Zhuang , Wenhao Mu , Chao Zhang

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

Effective quantification of uncertainty is an essential and still missing step towards a greater adoption of deep-learning approaches in different applications, including mission-critical ones. In particular, investigations on the…

Machine Learning · Computer Science 2023-04-14 Marco Forgione , Dario Piga

It is known that neural networks have the problem of being over-confident when directly using the output label distribution to generate uncertainty measures. Existing methods mainly resolve this issue by retraining the entire model to…

Machine Learning · Computer Science 2022-12-15 Maohao Shen , Yuheng Bu , Prasanna Sattigeri , Soumya Ghosh , Subhro Das , Gregory Wornell

Uncertainty quantification is vital for decision-making and risk assessment in machine learning. Mean-variance regression models, which predict both a mean and residual noise for each data point, provide a simple approach to uncertainty…

Machine Learning · Statistics 2025-12-01 Eliot Wong-Toi , Alex Boyd , Vincent Fortuin , Stephan Mandt

We propose a method for training a deterministic deep model that can find and reject out of distribution data points at test time with a single forward pass. Our approach, deterministic uncertainty quantification (DUQ), builds upon ideas of…

Machine Learning · Computer Science 2020-06-30 Joost van Amersfoort , Lewis Smith , Yee Whye Teh , Yarin Gal

Assessing the predictive uncertainty of deep neural networks is crucial for safety-related applications of deep learning. Although Bayesian deep learning offers a principled framework for estimating model uncertainty, the common approaches…

Machine Learning · Computer Science 2024-03-06 Yookoon Park , David M. Blei

Deep neural networks can be roughly divided into deterministic neural networks and stochastic neural networks.The former is usually trained to achieve a mapping from input space to output space via maximum likelihood estimation for the…

Heteroscedastic regression models a Gaussian variable's mean and variance as a function of covariates. Parametric methods that employ neural networks for these parameter maps can capture complex relationships in the data. Yet, optimizing…

Machine Learning · Computer Science 2022-12-20 Andrew Stirn , Hans-Hermann Wessels , Megan Schertzer , Laura Pereira , Neville E. Sanjana , David A. Knowles