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Bayesian optimization (BO) algorithms try to optimize an unknown function that is expensive to evaluate using minimum number of evaluations/experiments. Most of the proposed algorithms in BO are sequential, where only one experiment is…

Machine Learning · Computer Science 2011-10-18 Javad Azimi , Ali Jalali , Xiaoli Fern

In many real-world applications we are interested in approximating costly functions that are analytically unknown, e.g. complex computer codes. An emulator provides a fast approximation of such functions relying on a limited number of…

Methodology · Statistics 2020-10-02 Hossein Mohammadi , Peter Challenor , Marc Goodfellow , Daniel Williamson

The computational efficiency of approximate Bayesian computation (ABC) has been improved by using surrogate models such as Gaussian processes (GP). In one such promising framework the discrepancy between the simulated and observed data is…

Machine Learning · Statistics 2020-08-07 Marko Järvenpää , Aki Vehtari , Pekka Marttinen

We consider a simulation optimization problem for a context-dependent decision-making. A Gaussian mixture model is proposed to capture the performance clustering phenomena of context-dependent designs. Under a Bayesian framework, we develop…

Methodology · Statistics 2020-12-15 Haidong Li , Henry Lam , Yijie Peng

Bayesian optimization is an effective methodology for the global optimization of functions with expensive evaluations. It relies on querying a distribution over functions defined by a relatively cheap surrogate model. An accurate model for…

In this paper, we consider the problem of learning policies to control a large number of homogeneous robots. To this end, we propose a new algorithm we call Graph Policy Gradients (GPG) that exploits the underlying graph symmetry among the…

Robotics · Computer Science 2019-12-03 Arbaaz Khan , Ekaterina Tolstaya , Alejandro Ribeiro , Vijay Kumar

Fitting a theoretical model to experimental data in a Bayesian manner using Markov chain Monte Carlo typically requires one to evaluate the model thousands (or millions) of times. When the model is a slow-to-compute physics simulation,…

Machine Learning · Statistics 2022-08-25 Steven Stetzler , Michael Grosskopf , Earl Lawrence

Simulation of surface processes is a key part of computational chemistry that offers atomic-scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, as well as quantum tunneling phenomena. The most common theoretical…

Chemical Physics · Physics 2023-05-01 Wei Fang , Yu-Cheng Zhu , Yi-Han Cheng , Yi-Ping Hao , Jeremy O. Richardson

Parameter identification and comparison of dynamical systems is a challenging task in many fields. Bayesian approaches based on Gaussian process regression over time-series data have been successfully applied to infer the parameters of a…

Machine Learning · Statistics 2019-03-04 Philippe Wenk , Alkis Gotovos , Stefan Bauer , Nico Gorbach , Andreas Krause , Joachim M. Buhmann

Automatic forecasting is the task of receiving a time series and returning a forecast for the next time steps without any human intervention. Gaussian Processes (GPs) are a powerful tool for modeling time series, but so far there are no…

Machine Learning · Statistics 2023-04-27 Giorgio Corani , Alessio Benavoli , Marco Zaffalon

Autonomous racing creates challenging control problems, but Model Predictive Control (MPC) has made promising steps toward solving both the minimum lap-time problem and head-to-head racing. Yet, accurate models of the system are necessary…

Systems and Control · Electrical Eng. & Systems 2023-11-06 Tommaso Benciolini , Chen Tang , Marion Leibold , Catherine Weaver , Masayoshi Tomizuka , Wei Zhan

Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling…

Computational Physics · Physics 2026-03-24 Haoting Zhang , Qiuhan Jia , Zhennan Zhang , Yijie Zhu , Zhongwei Zhang , Junjie Wang , Jiuyang Shi , Zheyong Fan , Jian Sun

A novel efficient method for computing the Knowledge-Gradient policy for Continuous Parameters (KGCP) for deterministic optimization is derived. The differences with Expected Improvement (EI), a popular choice for Bayesian optimization of…

Computational Engineering, Finance, and Science · Computer Science 2016-08-17 Joachim van der Herten , Ivo Couckuyt , Dirk Deschrijver , Tom Dhaene

Continuous-time batch state estimation using Gaussian processes is an efficient approach to estimate the trajectories of robots over time. In the past, relatively simple physics-motivated priors have been considered for such approaches,…

Robotics · Computer Science 2025-06-04 Sven Lilge , Timothy D. Barfoot

This paper proposes embedded Gaussian Process Barrier States (GP-BaS), a methodology to safely control unmodeled dynamics of nonlinear system using Bayesian learning. Gaussian Processes (GPs) are used to model the dynamics of the…

Systems and Control · Electrical Eng. & Systems 2022-12-02 Hassan Almubarak , Manan Gandhi , Yuichiro Aoyama , Nader Sadegh , Evangelos A. Theodorou

The Efficient Global Optimization (EGO) algorithm uses a conditional Gaus-sian Process (GP) to approximate an objective function known at a finite number of observation points and sequentially adds new points which maximize the Expected…

Optimization and Control · Mathematics 2016-03-09 Hossein Mohammadi , Rodolphe Le Riche , Eric Touboul

This paper presents a Gaussian Process (GP) framework, a non-parametric technique widely acknowledged for regression and classification tasks, to address inverse problems in mean field games (MFGs). By leveraging GPs, we aim to recover…

Computer Science and Game Theory · Computer Science 2023-12-27 Jinyan Guo , Chenchen Mou , Xianjin Yang , Chao Zhou

We introduce a novel formulation of motion planning, for continuous-time trajectories, as probabilistic inference. We first show how smooth continuous-time trajectories can be represented by a small number of states using sparse Gaussian…

Robotics · Computer Science 2018-11-26 Mustafa Mukadam , Jing Dong , Xinyan Yan , Frank Dellaert , Byron Boots

Local approximations are popular methods to scale Gaussian processes (GPs) to big data. Local approximations reduce time complexity by dividing the original dataset into subsets and training a local expert on each subset. Aggregating the…

Machine Learning · Computer Science 2022-02-10 Hamed Jalali , Martin Pawelczyk , Gjergji Kasneci

Bayesian optimization is a technique for optimizing black-box target functions. At the core of Bayesian optimization is a surrogate model that predicts the output of the target function at previously unseen inputs to facilitate the…

Machine Learning · Computer Science 2022-03-04 Felix Jimenez , Matthias Katzfuss
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