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Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In…

Chemical Physics · Physics 2024-07-11 Katharine Fisher , Michael Herbst , Youssef Marzouk

The key idea of Bayesian optimization is replacing an expensive target function with a cheap surrogate model. By selection of an acquisition function for Bayesian optimization, we trade off between exploration and exploitation. The…

Machine Learning · Statistics 2019-02-20 Leonid Matyushin , Alexey Zaytsev , Oleg Alenkin , Andrey Ustuzhanin

Outer loop tasks such as optimization, uncertainty quantification or inference can easily become intractable when the underlying high-fidelity model is computationally expensive. Similarly, data-driven architectures typically require large…

Machine Learning · Computer Science 2025-12-03 Cristian J. Villatoro , Gianluca Geraci , Daniele E. Schiavazzi

The Linear Parameter-Varying (LPV) framework enables the construction of surrogate models of complex nonlinear and high-dimensional systems, facilitating efficient stability and performance analysis together with controller design. Despite…

Systems and Control · Electrical Eng. & Systems 2026-04-01 E. Javier Olucha , Valentin Preda , Amritam Das , Roland Tóth

Multi-fidelity Gaussian process is a common approach to address the extensive computationally demanding algorithms such as optimization, calibration and uncertainty quantification. Adaptive sampling for multi-fidelity Gaussian process is a…

Machine Learning · Statistics 2019-07-30 Sayan Ghosh , Jesper Kristensen , Yiming Zhang , Waad Subber , Liping Wang

We develop a Bayesian framework for variable selection in linear regression with autocorrelated errors, accommodating lagged covariates and autoregressive structures. This setting occurs in time series applications where responses depend on…

Methodology · Statistics 2025-08-18 Alokesh Manna , Sujit K. Ghosh

The performance of machine learning and pattern recognition algorithms generally depends on data representation. That is why, much of the current effort in performing machine learning algorithms goes into the design of preprocessing…

Machine Learning · Computer Science 2025-10-28 Fadi Dornaika , Ahmad Khoder , Abdelmalik Moujahid , Wassim Khoder

Modeling groundwater flow in three-dimensional fractured crystalline media requires accounting for strong spatial heterogeneity induced by fractures. Fine-scale discrete fracture-matrix (DFM) simulations can capture this complexity but are…

Machine Learning · Computer Science 2026-04-06 Martin Špetlík , Jan Březina

We present a framework for the efficient computation of optimal Bayesian decisions under intractable likelihoods, by learning a surrogate model for the expected utility (or its distribution) as a function of the action and data spaces. We…

Machine Learning · Statistics 2023-11-13 Justin Alsing , Thomas D. P. Edwards , Benjamin Wandelt

Surrogates provide a cheap solution evaluation and offer significant leverage for optimizing computationally expensive problems. Usually, surrogates only approximate the original function. Recently, the perfect linear surrogates were…

Artificial Intelligence · Computer Science 2026-04-14 M. W. Przewozniczek , F. Chicano , R. Tinós , M. M. Komarnicki

Bayesian inverse modeling is important for a better understanding of hydrological processes. However, this approach can be computationally demanding, as it usually requires a large number of model evaluations. To address this issue, one can…

Computation · Statistics 2020-02-24 Jiangjiang Zhang , Qiang Zheng , Dingjiang Chen , Laosheng Wu , Lingzao Zeng

A vital stage in the mathematical modelling of real-world systems is to calibrate a model's parameters to observed data. Likelihood-free parameter inference methods, such as Approximate Bayesian Computation, build Monte Carlo samples of the…

Computation · Statistics 2021-12-23 Thomas P Prescott , Ruth E Baker

Reliability-based design optimization (RBDO) is an active field of research with an ever increasing number of contributions. Numerous methods have been proposed for the solution of RBDO, a complex problem that combines optimization and…

Methodology · Statistics 2019-01-11 M. Moustapha , B. Sudret

Surrogate models are used to alleviate the computational burden in engineering tasks, which require the repeated evaluation of computationally demanding models of physical systems, such as the efficient propagation of uncertainties. For…

Machine Learning · Statistics 2022-09-28 Felix Schneider , Iason Papaioannou , Gerhard Müller

Constant Liar (CL), Kriging Believer (KB), and fantasy models are widely used for batch selection in parallel Bayesian Optimization, yet a unified theory explaining their effectiveness and conditions under which they fail has been lacking.…

Machine Learning · Computer Science 2026-05-20 Kumbha Nagaswetha , Rabi Pathak

In statistical modeling with Gaussian Process regression, it has been shown that combining (few) high-fidelity data with (many) low-fidelity data can enhance prediction accuracy, compared to prediction based on the few high-fidelity data…

Machine Learning · Statistics 2019-04-23 Seungjoon Lee , Felix Dietrich , George E. Karniadakis , Ioannis G. Kevrekidis

This study introduces a hybrid machine learning-based scale-bridging framework for predicting the permeability of fibrous textile structures. By addressing the computational challenges inherent to multiscale modeling, the proposed approach…

Machine Learning · Computer Science 2025-07-14 Denis Korolev , Tim Schmidt , Dinesh K. Natarajan , Stefano Cassola , David May , Miro Duhovic , Michael Hintermüller

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

The aim of the present paper is to develop a strategy for solving reliability-based design optimization (RBDO) problems that remains applicable when the performance models are expensive to evaluate. Starting with the premise that…

Methodology · Statistics 2011-04-20 V. Dubourg , B. Sudret , J. -M. Bourinet

Surrogate models provide a low computational cost alternative to evaluating expensive functions. The construction of accurate surrogate models with large numbers of independent variables is currently prohibitive because it requires a large…

Machine Learning · Computer Science 2017-08-10 Mohamed Amine Bouhlel , Joaquim R. R. A. Martins
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