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Predictive models are being increasingly used to support consequential decision making at the individual level in contexts such as pretrial bail and loan approval. As a result, there is increasing social and legal pressure to provide…

Machine Learning · Computer Science 2020-03-02 Amir-Hossein Karimi , Gilles Barthe , Borja Balle , Isabel Valera

Topic modelling is fundamentally a soft clustering problem (of known objects -- documents, over unknown clusters -- topics). That is, the task is incorrectly posed. In particular, the topic models are unstable and incomplete. All this leads…

Computation and Language · Computer Science 2024-09-27 Alex Gorbulev , Vasiliy Alekseev , Konstantin Vorontsov

Understanding and predicting the performance of big data applications running in the cloud or on-premises could help minimise the overall cost of operations and provide opportunities in efforts to identify performance bottlenecks. The…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-05-26 Sheriffo Ceesay , Adam Barker , Yuhui Lin

Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modelling…

Chemical Physics · Physics 2019-12-10 Simone Orioli , Andreas Haahr Larsen , Sandro Bottaro , Kresten Lindorff-Larsen

This guide offers suggestions/insights on uncertainty quantification of nuclear structure models. We discuss a simple approach to statistical error estimates, strategies to assess systematic errors, and show how to uncover…

Nuclear Theory · Physics 2014-05-26 J. Dobaczewski , W. Nazarewicz , P. -G. Reinhard

Vehicle models have a long history of research and as of today are able to model the involved physics in a reasonable manner. However, each new vehicle has its new characteristics or parameters. The identification of these is the main task…

Computational Engineering, Finance, and Science · Computer Science 2024-12-11 Nicola Henkelmann , Stephan Rhode , Johannes von Keler

Automated Machine Learning-based systems' integration into a wide range of tasks has expanded as a result of their performance and speed. Although there are numerous advantages to employing ML-based systems, if they are not interpretable,…

Machine Learning · Computer Science 2022-12-08 Ioannis Mollas , Nick Bassiliades , Grigorios Tsoumakas

For users to trust model predictions, they need to understand model outputs, particularly their confidence - calibration aims to adjust (calibrate) models' confidence to match expected accuracy. We argue that the traditional calibration…

Computation and Language · Computer Science 2022-10-25 Chenglei Si , Chen Zhao , Sewon Min , Jordan Boyd-Graber

Large language models (LLMs) are increasingly used in decision-making contexts, but when they present answers without signaling low confidence, users may unknowingly act on erroneous outputs. Prior work shows that LLMs maintain internal…

Computation and Language · Computer Science 2025-10-23 Mark Steyvers , Catarina Belem , Padhraic Smyth

Bayesian methods have been very successful in quantifying uncertainty in physics-based problems in parameter estimation and prediction. In these cases, physical measurements y are modeled as the best fit of a physics-based model…

Data Analysis, Statistics and Probability · Physics 2015-02-06 Dave Higdon , Jordan D. McDonnell , Nicolas Schunck , Jason Sarich , Stefan M. Wild

While physics-based computing can offer speed and energy efficiency compared to digital computing, it also is subject to errors that must be mitigated. For example, many error mitigation methods have been proposed for quantum computing.…

Emerging Technologies · Computer Science 2024-01-30 Maxwell Aifer , Denis Melanson , Kaelan Donatella , Gavin Crooks , Thomas Ahle , Patrick J. Coles

Ensemble Kalman methods were initially developed to solve nonlinear data assimilation problems in oceanography, but are now popular in applications far beyond their original use cases. Of particular interest is climate model calibration. As…

Data Analysis, Statistics and Probability · Physics 2025-11-21 Rebecca Gjini , Matthias Morzfeld , Oliver R. A. Dunbar , Tapio Schneider

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

Computer models, aiming at simulating a complex real system, are often calibrated in the light of data to improve performance. Standard calibration methods assume that the optimal values of calibration parameters are invariant to the model…

Methodology · Statistics 2017-09-01 Georgios Karagiannis , Bledar A. Konomi , Guang Lin

Machine translation is a popular test bed for research in neural sequence-to-sequence models but despite much recent research, there is still a lack of understanding of these models. Practitioners report performance degradation with large…

Computation and Language · Computer Science 2018-08-14 Myle Ott , Michael Auli , David Grangier , Marc'Aurelio Ranzato

In practical applications, data is used to make decisions in two steps: estimation and optimization. First, a machine learning model estimates parameters for a structural model relating decisions to outcomes. Second, a decision is chosen to…

Optimization and Control · Mathematics 2022-10-28 Samuel Tan , Peter I. Frazier

The estimation of the amount of uncertainty featured by predictive machine learning models has acquired a great momentum in recent years. Uncertainty estimation provides the user with augmented information about the model's confidence in…

Machine Learning · Computer Science 2022-10-31 Ibai Laña , Ignacio , Olabarrieta , Javier Del Ser

Parameters in climate models are usually calibrated manually, exploiting only small subsets of the available data. This precludes both optimal calibration and quantification of uncertainties. Traditional Bayesian calibration methods that…

Statistics Theory · Mathematics 2021-10-04 Oliver R. A. Dunbar , Alfredo Garbuno-Inigo , Tapio Schneider , Andrew M. Stuart

Although an ever-growing number of applications employ deep learning based systems for prediction, decision-making, or state estimation, almost no certification processes have been established that would allow such systems to be deployed in…

Machine Learning · Computer Science 2024-03-25 Romeo Valentin

We introduce a framework for calibrating machine learning models so that their predictions satisfy explicit, finite-sample statistical guarantees. Our calibration algorithms work with any underlying model and (unknown) data-generating…

Machine Learning · Computer Science 2022-10-03 Anastasios N. Angelopoulos , Stephen Bates , Emmanuel J. Candès , Michael I. Jordan , Lihua Lei