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Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies…

Machine Learning · Statistics 2024-01-25 Pascal Pernot

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

Uncertainty quantification is one of the most crucial tasks to obtain trustworthy and reliable machine learning models for decision making. However, most research in this domain has only focused on problems with small label spaces and…

Machine Learning · Computer Science 2022-10-20 Jyun-Yu Jiang , Wei-Cheng Chang , Jiong Zhong , Cho-Jui Hsieh , Hsiang-Fu Yu

Most machine learning classifiers only concern classification accuracy, while certain applications (such as medical diagnosis, meteorological forecasting, and computation advertising) require the model to predict the true probability, known…

Machine Learning · Computer Science 2025-03-13 Siguang Huang , Yunli Wang , Lili Mou , Huayue Zhang , Han Zhu , Chuan Yu , Bo Zheng

We propose a generic framework to calibrate accuracy and confidence of a prediction in deep neural networks through stochastic inferences. We interpret stochastic regularization using a Bayesian model, and analyze the relation between…

Machine Learning · Computer Science 2019-04-25 Seonguk Seo , Paul Hongsuck Seo , Bohyung Han

Calibration$\unicode{x2014}$the problem of ensuring that predicted probabilities align with observed class frequencies$\unicode{x2014}$is a basic desideratum for reliable prediction with machine learning systems. Calibration error is…

Machine Learning · Statistics 2026-03-02 Eugène Berta , Sacha Braun , David Holzmüller , Francis Bach , Michael I. Jordan

Trustworthiness in neural networks is crucial for their deployment in critical applications, where reliability, confidence, and uncertainty play pivotal roles in decision-making. Traditional performance metrics such as accuracy and…

Machine Learning · Computer Science 2025-09-05 Koffi Ismael Ouattara , Ioannis Krontiris , Theo Dimitrakos , Frank Kargl

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

Ranking models primarily focus on modeling the relative order of predictions while often neglecting the significance of the accuracy of their absolute values. However, accurate absolute values are essential for certain downstream tasks,…

Information Retrieval · Computer Science 2025-04-22 Yimeng Bai , Shunyu Zhang , Yang Zhang , Hu Liu , Wentian Bao , Enyun Yu , Fuli Feng , Wenwu Ou

Reliable confidence estimation for the predictions is important in many safety-critical applications. However, modern deep neural networks are often overconfident for their incorrect predictions. Recently, many calibration methods have been…

Machine Learning · Computer Science 2023-03-07 Fei Zhu , Zhen Cheng , Xu-Yao Zhang , Cheng-Lin Liu

Reliable uncertainty quantification in deep neural networks is very crucial in safety-critical applications such as automated driving for trustworthy and informed decision-making. Assessing the quality of uncertainty estimates is…

Computer Vision and Pattern Recognition · Computer Science 2022-12-12 Neslihan Kose , Ranganath Krishnan , Akash Dhamasia , Omesh Tickoo , Michael Paulitsch

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

We make two contributions to the problem of estimating the $L_1$ calibration error of a binary classifier from a finite dataset. First, we provide an upper bound for any classifier where the calibration function has bounded variation.…

Within the last few years, there has been a move towards using statistical models in conjunction with neural networks with the end goal of being able to better answer the question, "what do our models know?". From this trend, classical…

Machine Learning · Computer Science 2021-12-03 Achintya Gopal

The task of calibration is to retrospectively adjust the outputs from a machine learning model to provide better probability estimates on the target variable. While calibration has been investigated thoroughly in classification, it has not…

Machine Learning · Statistics 2018-06-21 Hao Song , Meelis Kull , Peter Flach

Mixup~\cite{zhang2017mixup} is a recently proposed method for training deep neural networks where additional samples are generated during training by convexly combining random pairs of images and their associated labels. While simple to…

Machine Learning · Statistics 2020-01-08 Sunil Thulasidasan , Gopinath Chennupati , Jeff Bilmes , Tanmoy Bhattacharya , Sarah Michalak

Uncertainty quantification is essential for scientific analysis, as it allows for the evaluation and interpretation of variability and reliability in complex systems and datasets. In their original form, multivariate statistical regression…

Generating calibrated and sharp neural network predictive distributions for regression problems is essential for optimal decision-making in many real-world applications. To address the miscalibration issue of neural networks, various…

Machine Learning · Computer Science 2024-03-19 Victor Dheur , Souhaib Ben Taieb

Deep Neural Networks (DNN) represent the state of the art in many tasks. However, due to their overparameterization, their generalization capabilities are in doubt and still a field under study. Consequently, DNN can overfit and assign…

Machine Learning · Computer Science 2021-05-19 Juan Maroñas , Daniel Ramos , Roberto Paredes

Confidence calibration, which aims to make model predictions equal to the true correctness measures, is important for neural machine translation (NMT) because it is able to offer useful indicators of translation errors in the generated…

Computation and Language · Computer Science 2020-05-05 Shuo Wang , Zhaopeng Tu , Shuming Shi , Yang Liu
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