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Recent progress in machine learning (ML) has made high-accuracy quantum chemistry (QC) calculations more accessible. Of particular interest are multifidelity machine learning (MFML) methods where training data from differing accuracies or…

Chemical Physics · Physics 2025-03-26 Vivin Vinod , Peter Zaspel

The process of calibrating computer models of natural phenomena is essential for applications in the physical sciences, where plenty of domain knowledge can be embedded into simulations and then calibrated against real observations. Current…

Machine Learning · Computer Science 2025-01-20 Rafael Oliveira , Dino Sejdinovic , David Howard , Edwin V. Bonilla

Gaussian process emulators of computationally expensive computer codes provide fast statistical approximations to model physical processes. The training of these surrogates depends on the set of design points chosen to run the simulator.…

Computation · Statistics 2016-08-16 A. Garbuno-Inigo , F. A. DiazDelaO , K. M. Zuev

Inference in Gaussian process (GP) models is computationally challenging for large data, and often difficult to approximate with a small number of inducing points. We explore an alternative approximation that employs stochastic inference…

Machine Learning · Statistics 2019-05-28 Jiaxin Shi , Mohammad Emtiyaz Khan , Jun Zhu

We derive a single pass algorithm for computing the gradient and Fisher information of Vecchia's Gaussian process loglikelihood approximation, which provides a computationally efficient means for applying the Fisher scoring algorithm for…

Computation · Statistics 2019-05-22 Joseph Guinness

Intuitive human-machine interfaces may be developed using pattern classification to estimate executed human motions from electromyogram (EMG) signals generated during muscle contraction. The continual use of EMG-based interfaces gradually…

Signal Processing · Electrical Eng. & Systems 2023-10-03 Seitaro Yoneda , Akira Furui

Gaussian processes are distributions over functions that are versatile and mathematically convenient priors in Bayesian modelling. However, their use is often impeded for data with large numbers of observations, $N$, due to the cubic (in…

Machine Learning · Statistics 2020-08-04 David R. Burt , Carl Edward Rasmussen , Mark van der Wilk

Gaussian processes (GPs) are Bayesian non-parametric models useful in a myriad of applications. Despite their popularity, the cost of GP predictions (quadratic storage and cubic complexity with respect to the number of training points)…

Machine Learning · Computer Science 2022-05-24 Alec M. Dunton , Benjamin W. Priest , Amanda Muyskens

Approximate Bayesian inference on the basis of summary statistics is well-suited to complex problems for which the likelihood is either mathematically or computationally intractable. However the methods that use rejection suffer from the…

Computation · Statistics 2010-05-04 M. G. B. Blum , O. Francois

Multi-fidelity modeling and calibration are data fusion tasks that ubiquitously arise in engineering design. In this paper, we introduce a novel approach based on latent-map Gaussian processes (LMGPs) that enables efficient and accurate…

Machine Learning · Statistics 2022-01-17 Nicholas Oune , Jonathan Tammer Eweis-Labolle , Ramin Bostanabad

In many fields of science and engineering, models with different fidelities are available. Physical experiments or detailed simulations that accurately capture the behavior of the system are regarded as high-fidelity models with low model…

Machine Learning · Computer Science 2021-09-22 Chi Zhang , Chaolin Song , Abdollah Shafieezadeh

Multifidelity Monte Carlo methods often rely on a preprocessing phase consisting of standard Monte Carlo sampling to estimate correlation coefficients between models of different fidelity to determine the weights and number of samples for…

Data Analysis, Statistics and Probability · Physics 2021-06-29 Todd A. Oliver , Christopher S. Simmons , Robert D. Moser

Multifidelity Monte Carlo methods rely on a hierarchy of possibly less accurate but statistically correlated simplified or reduced models, in order to accelerate the estimation of statistics of high-fidelity models without compromising the…

Numerical Analysis · Mathematics 2020-10-29 Alessio Quaglino , Simone Pezzuto , Rolf Krause

In this article, we consider a stochastic numerical simulator to assess the impact of some factors on a phenomenon. The simulator is seen as a black box with inputs and outputs. The quality of a simulation, hereafter referred to as…

Computation · Statistics 2017-07-27 Rémi Stroh , Séverine Demeyer , Nicolas Fischer , Julien Bect , Emmanuel Vazquez

Accurately modelling the Earth's climate has widespread applications ranging from forecasting local weather to understanding global climate change. Low-fidelity simulations of climate phenomena are readily available, but high-fidelity…

Atmospheric and Oceanic Physics · Physics 2021-09-17 Ben Hudson , Frederik Nijweide , Isaac Sebenius

As neural network classifiers are deployed in real-world applications, it is crucial that their failures can be detected reliably. One practical solution is to assign confidence scores to each prediction, then use these scores to filter out…

Machine Learning · Computer Science 2022-01-04 Xin Qiu , Risto Miikkulainen

Multi-fidelity models are becoming more prevalent in engineering, particularly in aerospace, as they combine both the computational efficiency of low-fidelity models with the high accuracy of higher-fidelity simulations. Various…

Computational Engineering, Finance, and Science · Computer Science 2024-07-09 Andrea Vaiuso , Gabriele Immordino , Marcello Righi , Andrea Da Ronch

Gaussian process priors are a popular choice for Bayesian analysis of regression problems. However, the implementation of these models can be complex, and ensuring that the implementation is correct can be challenging. In this paper we…

Machine Learning · Computer Science 2021-10-29 John Mcleod , Fergus Simpson

Non-conjugate Gaussian processes (NCGPs) define a flexible probabilistic framework to model categorical, ordinal and continuous data, and are widely used in practice. However, exact inference in NCGPs is prohibitively expensive for large…

Machine Learning · Computer Science 2025-04-18 Lukas Tatzel , Jonathan Wenger , Frank Schneider , Philipp Hennig

Gaussian processes are a powerful framework for quantifying uncertainty and for sequential decision-making but are limited by the requirement of solving linear systems. In general, this has a cubic cost in dataset size and is sensitive to…