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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

We are interested in probabilistic prediction in online settings in which data does not follow a probability distribution. Our work seeks to achieve two goals: (1) producing valid probabilities that accurately reflect model confidence; and…

Machine Learning · Computer Science 2024-06-06 Shachi Deshpande , Charles Marx , Volodymyr Kuleshov

In the context of computer models, calibration is the process of estimating unknown simulator parameters from observational data. Calibration is variously referred to as model fitting, parameter estimation/inference, an inverse problem, and…

Methodology · Statistics 2023-10-16 Richard D. Wilkinson , Christopher W. Lanyon

Proper scoring rules evaluate the quality of probabilistic predictions, playing an essential role in the pursuit of accurate and well-calibrated models. Every proper score decomposes into two fundamental components -- proper calibration…

Machine Learning · Computer Science 2023-12-15 Teodora Popordanoska , Sebastian G. Gruber , Aleksei Tiulpin , Florian Buettner , Matthew B. Blaschko

In medical image classification tasks, it is common to find that the number of normal samples far exceeds the number of abnormal samples. In such class-imbalanced situations, reliable training of deep neural networks continues to be a major…

Machine Learning · Computer Science 2022-04-06 Sivaramakrishnan Rajaraman , Prasanth Ganesan , Sameer Antani

Selectivity estimation - the problem of estimating the result size of queries - is a fundamental problem in databases. Accurate estimation of query selectivity involving multiple correlated attributes is especially challenging. Poor…

Databases · Computer Science 2019-06-19 Shohedul Hasan , Saravanan Thirumuruganathan , Jees Augustine , Nick Koudas , Gautam Das

Calibration is crucial in deep learning applications, especially in fields like healthcare and autonomous driving, where accurate confidence estimates are vital for decision-making. However, deep neural networks often suffer from…

Machine Learning · Computer Science 2024-10-17 Linwei Tao , Haolan Guo , Minjing Dong , Chang Xu

Miscalibration in deep learning refers to there is a discrepancy between the predicted confidence and performance. This problem usually arises due to the overfitting problem, which is characterized by learning everything presented in the…

Machine Learning · Computer Science 2024-07-16 Zongbo Han , Yifeng Yang , Changqing Zhang , Linjun Zhang , Joey Tianyi Zhou , Qinghua Hu

Classifier calibration does not always go hand in hand with the classifier's ability to separate the classes. There are applications where good classifier calibration, i.e. the ability to produce accurate probability estimates, is more…

Machine Learning · Computer Science 2020-05-26 Tuomo Alasalmi , Jaakko Suutala , Heli Koskimäki , Juha Röning

Pruning neural networks has proven to be a successful approach to increase the efficiency and reduce the memory storage of deep learning models without compromising performance. Previous literature has shown that it is possible to achieve a…

Machine Learning · Computer Science 2024-08-12 Joaquin Alvarez

Deep neural network (DNN) classifiers are often overconfident, producing miscalibrated class probabilities. In high-risk applications like healthcare, practitioners require $\textit{fully calibrated}$ probability predictions for…

Machine Learning · Statistics 2022-12-09 Zhen Lin , Shubhendu Trivedi , Jimeng Sun

Reliable uncertainty estimation is critical for deploying neural networks (NNs) in real-world applications. While existing calibration techniques often rely on post-hoc adjustments or coarse-grained binning methods, they remain limited in…

Machine Learning · Computer Science 2025-05-30 Pedro Mendes , Paolo Romano , David Garlan

To facilitate a wide-spread acceptance of AI systems guiding decision making in real-world applications, trustworthiness of deployed models is key. That is, it is crucial for predictive models to be uncertainty-aware and yield…

Machine Learning · Computer Science 2021-03-04 Christian Tomani , Florian Buettner

The adoption of deep learning across various fields has been extensive, yet there is a lack of focus on evaluating the performance of deep learning pipelines. Typically, with the increased use of large datasets and complex models, the…

Machine Learning · Computer Science 2024-05-21 Yewen Fan , Nian Si , Xiangchen Song , Kun Zhang

Calibration is a classical notion from the forecasting literature which aims to address the question: how should predicted probabilities be interpreted? In a world where we only get to observe (discrete) outcomes, how should we evaluate a…

Machine Learning · Computer Science 2025-09-03 Parikshit Gopalan , Lunjia Hu

Modern deep neural networks can produce badly calibrated predictions, especially when train and test distributions are mismatched. Training an ensemble of models and averaging their predictions can help alleviate these issues. We propose a…

Machine Learning · Computer Science 2020-07-09 Asa Cooper Stickland , Iain Murray

Introduced as a notion of algorithmic fairness, multicalibration has proved to be a powerful and versatile concept with implications far beyond its original intent. This stringent notion -- that predictions be well-calibrated across a rich…

Machine Learning · Computer Science 2022-06-17 Parikshit Gopalan , Michael P. Kim , Mihir Singhal , Shengjia Zhao

One prominent method of evaluating machine learning model trustworthiness is the notion of calibration. In the binary outcome setting, a probabilistic predictor is calibrated if outcomes are realized according to a model's distributional…

Machine Learning · Computer Science 2026-05-25 Jessica Finocchiaro , Victor Ganson , Drona Khurana

Continual Learning (CL) focuses on maximizing the predictive performance of a model across a non-stationary stream of data. Unfortunately, CL models tend to forget previous knowledge, thus often underperforming when compared with an offline…

Machine Learning · Computer Science 2024-04-15 Lanpei Li , Elia Piccoli , Andrea Cossu , Davide Bacciu , Vincenzo Lomonaco

Probability predictions from binary regressions or machine learning methods ought to be calibrated: If an event is predicted to occur with probability $x$, it should materialize with approximately that frequency, which means that the…

Statistics Theory · Mathematics 2023-01-11 Timo Dimitriadis , Lutz Duembgen , Alexander Henzi , Marius Puke , Johanna Ziegel