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We propose a practical Bayesian optimization method using Gaussian process regression, of which the marginal likelihood is maximized where the number of model selection steps is guided by a pre-defined threshold. Since Bayesian optimization…

Machine Learning · Statistics 2020-10-19 Jungtaek Kim , Seungjin Choi

Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical, sequential setting of Bayesian Optimization does not translate well into laboratory experiments, for instance battery design, where measurements may…

Machine Learning · Computer Science 2023-02-24 Jose Pablo Folch , Robert M Lee , Behrang Shafei , David Walz , Calvin Tsay , Mark van der Wilk , Ruth Misener

Design optimisation offers the potential to develop lightweight aircraft structures with reduced environmental impact. Due to the high number of design variables and constraints, these challenges are typically addressed using gradient-based…

Computational Engineering, Finance, and Science · Computer Science 2025-08-04 Hauke F. Maathuis , Roeland De Breuker , Saullo G. P. Castro

Single-cell trajectory analysis aims to reconstruct the biological developmental processes of cells as they evolve over time, leveraging temporal correlations in gene expression. During cellular development, gene expression patterns…

Applications · Statistics 2026-03-30 Junhao Zhu , Kevin Zhang , Zhaolei Zhang , Dehan Kong

We propose a data-efficient workflow to optimize the efficiency of a radial turbine design under a strict budget of high-fidelity computational fluid dynamics simulations. Assuming anisotropic parameter impact, we use a maximum-projection…

Computational Engineering, Finance, and Science · Computer Science 2026-03-19 Eric Diehl , Adem Tosun , Dimitrios Loukrezis

The buildings and construction sector is a significant source of greenhouse gas emissions, with cement production alone contributing 7~\% of global emissions and the industry as a whole accounting for approximately 37~\%. Reducing emissions…

Computational Engineering, Finance, and Science · Computer Science 2025-10-10 Heine Havneraas Røstum , Joseph Morlier , Sebastien Gros , Ketil Aas-Jakobsen

The optimisation of fed-batch (bio)chemical process recipes is subject to inherent, underlying, and unmeasurable fluctuations across batches, whose trajectories are difficult to model and costly to measure. Bayesian Optimisation (BayesOpt)…

Within the framework of complex system design, it is often necessary to solve mixed variable optimization problems, in which the objective and constraint functions can depend simultaneously on continuous and discrete variables.…

Optimization and Control · Mathematics 2020-03-10 Julien Pelamatti , Loic Brevault , Mathieu Balesdent , El-Ghazali Talbi , Yannick Guerin

Single-cell gene expression measurements offer opportunities in deriving mechanistic understanding of complex diseases, including cancer. However, due to the complex regulatory machinery of the cell, gene regulatory network (GRN) model…

Genomics · Quantitative Biology 2019-02-11 Ehsan Hajiramezanali , Mahdi Imani , Ulisses Braga-Neto , Xiaoning Qian , Edward R Dougherty

In a standard optimization approach, the underlying process model is first identified at a given set of operating conditions and this updated model is, then, used to calculate the optimal conditions for the process. This two-step procedure…

Optimization and Control · Mathematics 2015-08-27 Jasdeep S. Mandur , Hector M. Budman

We present an optimizer which uses Bayesian optimization to tune the system parameters of distributed stochastic gradient descent (SGD). Given a specific context, our goal is to quickly find efficient configurations which appropriately…

Machine Learning · Statistics 2016-12-04 Valentin Dalibard , Michael Schaarschmidt , Eiko Yoneki

Optimizing management practices and selecting the best cultivar for planting play a significant role in increasing agricultural food production and decreasing environmental footprint. In this study, we develop optimization frameworks under…

Optimization and Control · Mathematics 2022-08-10 Faezeh Akhavizadegan , Javad Ansarifar , Lizhi Wang , Sotirios V. Archontoulis

Bayesian optimization is a powerful tool for expensive stochastic black-box optimization problems such as simulation-based optimization or machine learning hyperparameter tuning. Many stochastic objective functions implicitly require a…

Machine Learning · Statistics 2019-10-22 Michael Pearce , Matthias Poloczek , Juergen Branke

One of the challenges in Synthetic Biology is to design circuits with increasing levels of complexity. While circuits in Biology are complex and subject to natural tradeoffs, most synthetic circuits are simple in terms of the number of…

Optimization and Control · Mathematics 2014-03-03 Irene Otero-Muras , Julio R. Banga

We introduce a Bayesian optimization approach to guide the sputter deposition of molybdenum thin films, aiming to achieve desired residual stress and sheet resistance while minimizing susceptibility to stochastic fluctuations during…

Materials Science · Physics 2024-05-07 Ankit Shrivastava , Matias Kalaswad , Joyce O. Custer , David P. Adams , Habib N. Najm

The optimization of yields in multi-reactor systems, which are advanced tools in heterogeneous catalysis research, presents a significant challenge due to hierarchical technical constraints. To this respect, this work introduces a novel…

Machine Learning · Computer Science 2024-08-06 Markus Grimm , Sébastien Paul , Pierre Chainais

Correctly setting the parameters of a production machine is essential to improve product quality, increase efficiency, and reduce production costs while also supporting sustainability goals. Identifying optimal parameters involves an…

Machine Learning · Computer Science 2025-03-24 Philipp Wagner , Tobias Nagel , Philipp Leube , Marco F. Huber

In biomanufacturing, developing an accurate model to simulate the complex dynamics of bioprocesses is an important yet challenging task. This is partially due to the uncertainty associated with bioprocesses, high data acquisition cost, and…

Machine Learning · Computer Science 2022-11-29 Yuan Sun , Winton Nathan-Roberts , Tien Dung Pham , Ellen Otte , Uwe Aickelin

Bayesian Optimization, leveraging Gaussian process models, has proven to be a powerful tool for minimizing expensive-to-evaluate objective functions by efficiently exploring the search space. Extensions such as constrained Bayesian…

Computation · Statistics 2025-06-03 Yezhuo Li , Qiong Zhang , Madhura Limaye , Gang Li

This paper proposes a new class of real-time optimization schemes to overcome system-model mismatch of uncertain processes. This work's novelty lies in integrating derivative-free optimization schemes and multi-fidelity Gaussian processes…

Machine Learning · Computer Science 2021-11-11 Panagiotis Petsagkourakis , Benoit Chachuat , Ehecatl Antonio del Rio-Chanona