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We study the deterministic global optimization of trained Gaussian process posterior mean functions over hyperrectangular domains. Although the posterior mean function has a compact closed-form representation, its global optimization is…

Optimization and Control · Mathematics 2026-05-05 Wei-Ting Tang , Akshay Kudva , Calvin Tsay , Joel A. Paulson

Functions of chemical composition are complex and discrete in nature making it impossible to optimize them with gradient methods. Genetic algorithms, which do not use derivative information, are used to maximize the thermal conductivity of…

Materials Science · Physics 2018-01-30 Alexander Kerr , Kieran Mullen

In this paper we propose a novel Bayesian solution for nonlinear regression in complex fields. Previous solutions for kernels methods usually assume a complexification approach, where the real-valued kernel is replaced by a complex-valued…

Machine Learning · Computer Science 2018-03-02 Rafael Boloix-Tortosa , Eva Arias-de-Reyna , F. Javier Payan-Somet , Juan J. Murillo-Fuentes

Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with respect to atomic coordinates need to be…

Chemical Physics · Physics 2025-12-03 Rohit Goswami , Hannes Jónsson

We introduce CUTS-GPR, a new method for performing numerically exact Gaussian process regression (GPR) in high-dimensional settings. The key component of CUTS-GPR is an extremely fast kernel matrix-vector product, which exhibits near-linear…

Machine Learning · Computer Science 2026-05-11 Mads Greisen Højlund , August Smart Lykke-Møller , Henry Moss , Ove Christiansen

We consider maximum likelihood estimation for Gaussian Mixture Models (Gmms). This task is almost invariably solved (in theory and practice) via the Expectation Maximization (EM) algorithm. EM owes its success to various factors, of which…

Machine Learning · Statistics 2018-06-04 Reshad Hosseini , Suvrit Sra

The Gaussian Process Convolution Model (GPCM; Tobar et al., 2015a) is a model for signals with complex spectral structure. A significant limitation of the GPCM is that it assumes a rapidly decaying spectrum: it can only model smooth…

Machine Learning · Statistics 2022-04-15 Wessel P. Bruinsma , Martin Tegnér , Richard E. Turner

Grasp planning for multi-fingered hands is still a challenging task due to the high nonlinear quality metrics, the high dimensionality of hand posture configuration, and complex object shapes. Analytical-based grasp planning algorithms…

Robotics · Computer Science 2021-05-26 Jianjie Lin , Markus Rickert , Alois Knoll

Given a graphical model (GM), computing its partition function is the most essential inference task, but it is computationally intractable in general. To address the issue, iterative approximation algorithms exploring certain local…

Machine Learning · Computer Science 2019-05-15 Sejun Park , Eunho Yang , Se-Young Yun , Jinwoo Shin

Normative modeling has recently been proposed as an alternative for the case-control approach in modeling heterogeneity within clinical cohorts. Normative modeling is based on single-output Gaussian process regression that provides coherent…

Machine Learning · Statistics 2018-06-07 Seyed Mostafa Kia , Andre Marquand

In this article, we consider the general task of performing Gaussian process regression (GPR) on pointwise observations of solutions of the 3 dimensional homogeneous free space wave equation.In a recent article, we obtained promising…

Analysis of PDEs · Mathematics 2023-11-10 Iain Henderson , Pascal Noble , Olivier Roustant

We propose an Gaussian Mixture Model (GMM) learning algorithm, based on our previous work of GMM expansion idea. The new algorithm brings more robustness and simplicity than classic Expectation Maximization (EM) algorithm. It also improves…

Machine Learning · Computer Science 2023-09-07 Weiguo Lu , Xuan Wu , Deng Ding , Gangnan Yuan

Learning a Gaussian Mixture Model (GMM) is hard when the number of parameters is too large given the amount of available data. As a remedy, we propose restricting the GMM to a Gaussian Markov Random Field Mixture Model (GMRF-MM), as well as…

Machine Learning · Computer Science 2022-01-25 Shahaf E. Finder , Eran Treister , Oren Freifeld

Interference prediction and resource allocation are critical challenges in mission-critical applications where stringent latency and reliability constraints must be met. This paper proposes a novel Gaussian process regression (GPR)-based…

Signal Processing · Electrical Eng. & Systems 2025-10-31 Syed Luqman Shah , Nurul Huda Mahmood , Matti Latva-aho

A feature selection algorithm should ideally satisfy four conditions: reliably extract relevant features; be able to identify non-linear feature interactions; scale linearly with the number of features and dimensions; allow the…

Machine Learning · Computer Science 2019-01-15 Zhixiang Eddie Xu , Gao Huang , Kilian Q. Weinberger , Alice X. Zheng

With current and upcoming imaging spectrometers, automated band analysis techniques are needed to enable efficient identification of most informative bands to facilitate optimized processing of spectral data into estimates of biophysical…

Computer Vision and Pattern Recognition · Computer Science 2020-12-17 Jochem Verrelst , Juan Pablo Rivera , Anatoly Gitelson , Jesus Delegido , José Moreno , Gustau Camps-Valls

Gaussian process regression (GPR) is a non-parametric Bayesian technique for interpolating or fitting data. The main barrier to further uptake of this powerful tool rests in the computational costs associated with the matrices which arise…

Machine Learning · Statistics 2016-05-16 Christopher J. Moore , Alvin J. K. Chua , Christopher P. L. Berry , Jonathan R. Gair

A Gaussian process (GP) is a powerful and widely used regression technique. The main building block of a GP regression is the covariance kernel, which characterizes the relationship between pairs in the random field. The optimization to…

Numerical Analysis · Mathematics 2022-01-05 Vahid Keshavarzzadeh , Shandian Zhe , Robert M. Kirby , Akil Narayan

In this paper, we propose RFF-GP-HSMM, a fast unsupervised time-series segmentation method that incorporates random Fourier features (RFF) to address the high computational cost of the Gaussian process hidden semi-Markov model (GP-HSMM).…

Machine Learning · Computer Science 2025-07-16 Issei Saito , Masatoshi Nagano , Tomoaki Nakamura , Daichi Mochihashi , Koki Mimura

A novel simulation strategy is proposed to search for semiconductor quantum devices which are optimized with respect to required performances. Based on evolutionary programming, a tecnique implementing the paradigm of genetic algorithms to…

Materials Science · Physics 2009-10-31 Guido Goldoni , Fausto Rossi