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We present a novel scheme to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian Process (GP) Regression. This is based on matrix-valued kernel functions, on which we impose the…

Chemical Physics · Physics 2017-06-14 Aldo Glielmo , Peter Sollich , Alessandro De Vita

Gaussian process regression is a widely-applied method for function approximation and uncertainty quantification. The technique has gained popularity recently in the machine learning community due to its robustness and interpretability. The…

Machine Learning · Statistics 2022-10-12 Marcus M. Noack , James A. Sethian

Gaussian graphical regressions have emerged as a powerful approach for regressing the precision matrix of a Gaussian graphical model on covariates, which, unlike traditional Gaussian graphical models, can help determine how graphs are…

Methodology · Statistics 2025-01-17 Xuran Meng , Jingfei Zhang , Yi Li

Deep Gaussian Processes (DGPs) combine the expressiveness of Deep Neural Networks (DNNs) with quantified uncertainty of Gaussian Processes (GPs). Expressive power and intractable inference both result from the non-Gaussian distribution over…

Machine Learning · Computer Science 2020-02-26 Chi-Ken Lu , Scott Cheng-Hsin Yang , Xiaoran Hao , Patrick Shafto

We study integration and $L^2$-approximation in the worst-case setting for deterministic linear algorithms based on function evaluations. The underlying function space is a reproducing kernel Hilbert space with a Gaussian kernel of tensor…

Numerical Analysis · Mathematics 2025-12-08 Michael Gnewuch , Klaus Ritter , Robin Rüßmann

Gaussian processes are a natural way of defining prior distributions over functions of one or more input variables. In a simple nonparametric regression problem, where such a function gives the mean of a Gaussian distribution for an…

Data Analysis, Statistics and Probability · Physics 2008-02-03 Radford M. Neal

The Gaussian Process with a deep kernel is an extension of the classic GP regression model and this extended model usually constructs a new kernel function by deploying deep learning techniques like long short-term memory networks. A…

Computational Finance · Quantitative Finance 2021-05-27 Yong Shi , Wei Dai , Wen Long , Bo Li

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

We consider the problem of distributedly estimating Gaussian processes in multi-agent frameworks. Each agent collects few measurements and aims to collaboratively reconstruct a common estimate based on all data. Agents are assumed with…

Multiagent Systems · Computer Science 2018-05-11 Gianluigi Pillonetto , Luca Schenato , Damiano Varagnolo

Despite advances in scalable models, the inference tools used for Gaussian processes (GPs) have yet to fully capitalize on developments in computing hardware. We present an efficient and general approach to GP inference based on Blackbox…

Machine Learning · Computer Science 2021-07-01 Jacob R. Gardner , Geoff Pleiss , David Bindel , Kilian Q. Weinberger , Andrew Gordon Wilson

Computing low-rank approximations of kernel matrices is an important problem with many applications in scientific computing and data science. We propose methods to efficiently approximate and store low-rank approximations to kernel matrices…

Numerical Analysis · Mathematics 2025-03-14 Abraham Khan , Arvind K. Saibaba

We introduce a new scalable variational Gaussian process approximation which provides a high fidelity approximation while retaining general applicability. We propose the harmonic kernel decomposition (HKD), which uses Fourier series to…

Machine Learning · Computer Science 2021-06-14 Shengyang Sun , Jiaxin Shi , Andrew Gordon Wilson , Roger Grosse

We present a Hamiltonian Monte Carlo algorithm to sample from multivariate Gaussian distributions in which the target space is constrained by linear and quadratic inequalities or products thereof. The Hamiltonian equations of motion can be…

Computation · Statistics 2013-06-06 Ari Pakman , Liam Paninski

Variational Quantum Algorithms (VQAs) aim at solving classical or quantum optimization problems by optimizing parametrized trial states on a quantum device, based on the outcomes of noisy projective measurements. The associated optimization…

Quantum Physics · Physics 2024-12-19 Luca Arceci , Viacheslav Kuzmin , Rick Van Bijnen

Existing fast algorithms for bilateral and nonlocal means filtering mostly work with grayscale images. They cannot easily be extended to high-dimensional data such as color and hyperspectral images, patch-based data, flow-fields, etc. In…

Computer Vision and Pattern Recognition · Computer Science 2018-11-07 Pravin Nair , Kunal. N. Chaudhury

Non-negative Matrix Factorization(NMF) algorithm can only be used to find low rank approximation of original non-negative data while Concept Factorization(CF) algorithm extends matrix factorization to single non-linear kernel space,…

Machine Learning · Computer Science 2024-10-29 Fei Li , Liang Du , Chaohong Ren

The multi-view Gaussian process latent variable model (MV-GPLVM) aims to learn a unified representation from multi-view data but is hindered by challenges such as limited kernel expressiveness and low computational efficiency. To overcome…

Machine Learning · Statistics 2025-12-16 Zi Yang , Ying Li , Zhidi Lin , Michael Minyi Zhang , Pablo M. Olmos

Gaussian processes are an effective model class for learning unknown functions, particularly in settings where accurately representing predictive uncertainty is of key importance. Motivated by applications in the physical sciences, the…

Machine Learning · Statistics 2023-04-19 Viacheslav Borovitskiy , Alexander Terenin , Peter Mostowsky , Marc Peter Deisenroth

This paper introduces a framework for speeding up Bayesian inference conducted in presence of large datasets. We design a Markov chain whose transition kernel uses an (unknown) fraction of (fixed size) of the available data that is randomly…

Methodology · Statistics 2018-06-01 Florian Maire , Nial Friel , Pierre Alquier

We propose a contrast-based estimation method for Gaussian processes with time-inhomogeneous drifts, observed under high-frequency sampling. The process is modeled as the sum of a deterministic drift function and a stationary Gaussian…

Statistics Theory · Mathematics 2025-10-07 Yasutaka Shimizu
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