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Neural networks are a commonly used approach to replace physical models with computationally cheap surrogates. Parametric uncertainty quantification can be included in training, assuming that an accurate prior distribution of the model…

Machine Learning · Computer Science 2026-03-12 Heikki Haario , Zhi-Song Liu , Martin Simon , Hendrik Weichel

Estimation of patient-specific model parameters is important for personalized modeling, although sparse and noisy clinical data can introduce significant uncertainty in the estimated parameter values. This importance source of uncertainty,…

Machine Learning · Statistics 2020-06-04 Jwala Dhamala , John L. Sapp , B. Milan Horácek , Linwei Wang

This paper proposes a novel uncertainty quantification framework for computationally demanding systems characterized by a large vector of non-Gaussian uncertainties. It combines state-of-the-art techniques in advanced Monte Carlo sampling…

Computation · Statistics 2018-03-05 Phaedon-Stelios Koutsourelakis

Multifidelity surrogate modelling combines data of varying accuracy and cost from different sources. It strategically uses low-fidelity models for rapid evaluations, saving computational resources, and high-fidelity models for detailed…

Machine Learning · Computer Science 2024-04-24 Daniel N Wilke

Calibration of neural networks is a topical problem that is becoming more and more important as neural networks increasingly underpin real-world applications. The problem is especially noticeable when using modern neural networks, for which…

Machine Learning · Computer Science 2023-08-29 Ondrej Bohdal , Yongxin Yang , Timothy Hospedales

Many real-world systems are modelled using complex ordinary differential equations (ODEs). However, the dimensionality of these systems can make them challenging to analyze. Dimensionality reduction techniques like Proper Orthogonal…

Computational Engineering, Finance, and Science · Computer Science 2025-02-26 Abhishek Ajayakumar , Soumyendu Raha

Epidemic models are powerful tools in understanding infectious disease. However, as they increase in size and complexity, they can quickly become computationally intractable. Recent progress in modelling methodology has shown that surrogate…

Machine Learning · Computer Science 2023-03-13 Giovanni Charles , Timothy M. Wolock , Peter Winskill , Azra Ghani , Samir Bhatt , Seth Flaxman

Uncertainty Quantification (UQ) is receiving more and more attention for engineering applications in particular from robust optimization. Indeed, running a computer experiment only provides a limited knowledge in terms of uncertainty and…

Fast inference of numerical model parameters from data is an important prerequisite to generate predictive models for a wide range of applications. Use of sampling-based approaches such as Markov chain Monte Carlo may become intractable…

Machine Learning · Computer Science 2022-08-10 Yu Wang , Fang Liu , Daniele E. Schiavazzi

Standard Bayesian inference schemes are infeasible for inverse problems with computationally expensive forward models. A common solution is to replace the model with a cheaper surrogate. To avoid overconfident conclusions, it is essential…

Methodology · Statistics 2026-01-09 Andrew Gerard Roberts , Michael Dietze , Jonathan H. Huggins

Conformal prediction is an uncertainty quantification method that constructs a prediction set for a previously unseen datum, ensuring the true label is included with a predetermined coverage probability. Adaptive conformal prediction has…

Machine Learning · Computer Science 2024-11-07 Erfan Hajihashemi , Yanning Shen

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or…

Statistical Mechanics · Physics 2025-09-10 Derick E. Ober , Sesha Sai Behara , Anton Van der Ven

It has been shown that cooperative coevolution (CC) can effectively deal with large scale optimization problems (LSOPs) through a divide-and-conquer strategy. However, its performance is severely restricted by the current…

Neural and Evolutionary Computing · Computer Science 2018-03-05 Bei Pang , Zhigang Ren , Yongsheng Liang , An Chen

Error-bounded lossy compression techniques have become vital for scientific data management and analytics, given the ever-increasing volume of data generated by modern scientific simulations and instruments. Nevertheless, assessing data…

Machine Learning · Computer Science 2025-12-29 Khondoker Mirazul Mumenin , Robert Underwood , Dong Dai , Jinzhen Wang , Sheng Di , Zarija Lukić , Franck Cappello

In this work we provide a theoretical framework for structured prediction that generalizes the existing theory of surrogate methods for binary and multiclass classification based on estimating conditional probabilities with smooth convex…

Machine Learning · Computer Science 2019-02-14 Alex Nowak-Vila , Francis Bach , Alessandro Rudi

Chaotic systems pose fundamental challenges for data-driven dynamics discovery, as small modeling errors lead to exponentially growing trajectory discrepancies. Since exact long-term prediction is unattainable, it is natural to ask what a…

Machine Learning · Computer Science 2026-05-15 Joon-Hyuk Ko , Andrus Giraldo , Deok-Sun Lee

Understanding the nuanced performance of machine learning models is essential for responsible deployment, especially in high-stakes domains like healthcare and finance. This paper introduces a novel framework, Conformalized Exceptional…

Machine Learning · Computer Science 2025-08-22 Xin Du , Sikun Yang , Wouter Duivesteijn , Mykola Pechenizkiy

This paper considers the surrogate modeling of a complex numerical code in a multifidelity framework when the code output is a time series. Using an experimental design of the low-and high-fidelity code levels, an original Gaussian process…

Statistics Theory · Mathematics 2022-02-24 Baptiste Kerleguer

In recent years, increasingly complex computational models are being built to describe physical systems which has led to increased use of surrogate models to reduce computational cost. In problems related to Structural Health Monitoring…

Machine Learning · Computer Science 2024-07-08 Nicholas E. Silionis , Theodora Liangou , Konstantinos N. Anyfantis

Uncertainty sampling is a prevalent active learning algorithm that queries sequentially the annotations of data samples which the current prediction model is uncertain about. However, the usage of uncertainty sampling has been largely…

Machine Learning · Computer Science 2026-04-08 Shang Liu , Xiaocheng Li