The paper introduces BO-pro-c, a Bayesian optimisation algorithm that employs a product-of-experts Gaussian process (GP-pro-c) as its surrogate model. GP-pro-c combines multiple local GP experts to improve uncertainty quantification, reduce computational cost, and preserve global correlations, addressing the cubic complexity of single global GP models. Experiments show that BO-pro-c achieves competitive optimisation performance with a 0.9% lower simple regret and a 39.4% reduction in computational overhead compared to a single‑global‑GP baseline.
By Yean Hoon Ong
Optimizing industrial process flowsheets is often computationally prohibitive due to the high cost of rigorous simulations and the curse of dimensionality inherent in complex design spaces. To address...
arXiv:2609.17440v1 Announce Type: new
Abstract: Optimizing industrial process flowsheets is often computationally prohibitive due to the high cost of rigorous simulations and the curse of dimensional...
By Niki Triantafyllou, Andrea Bernardi, Maria M. Papathanasiou
arXiv:2508.10970v2 Announce Type: replace-cross
Abstract: Bioprocesses are central to modern biotechnology, enabling sustainable production of pharmaceuticals, specialty chemicals, cosmetics, and foo...
By Adrian Martens, Mathias Neufang, Alessandro Butt\'e, Moritz von Stosch, Antonio del Rio Chanona, Laura Marie Helleckes
arXiv:2502. 18966v2 Announce Type: replace Abstract: General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and high-throughput experimentation.
By Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Al\'an Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff
arXiv:2607. 23404v1 Announce Type: new Abstract: Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core.
By Jaewook Lee, Ethan Errington, Christian D. Lorenz, Miao Guo
arXiv:2609.26021v1 Announce Type: new
Abstract: Dynamic black-box optimization presents significant challenges for Bayesian Optimization (BO), as the objective function evolves over time, causing opt...
By Merlin Angel Kelly, Rishan Patel, Alexander Thomas, Ziyue Zhu, Zikun Quan, Tom Carlson, Youngjun Cho
arXiv:2606. 06984v1 Announce Type: new Abstract: This paper presents a general acceleration mechanism for multi-objective Bayesian optimisation (MOBO) that leverages Gaussian process predictive gradients as auxiliary signals.
By Alma Rahat, Tinkle Chugh, Jonathan Fieldsend, Richard Allmendinger
arXiv:2607. 00865v1 Announce Type: new Abstract: Bayesian Optimisation (BO) under unknown constraints is particularly challenging when feasible regions are small.
By Hauke Maathuis, Roeland De Breuker, Saullo Castro, Maike Osborne
arXiv:2608. 03045v1 Announce Type: new Abstract: We consider grey-box optimization problems where the decision variables naturally partition into black-box variables (as arguments to an expensive black-box function) and white-box variables, governed by a set of explicit, closed-form equations that also depend on the output of the black-box function.
By Joshua E. Hammond, Tyler A. Soderstrom, Brian A. Korgel, Michael Baldea
The paper presents a method that uses Constrained Bayesian Optimization (CBO) to minimize the energy consumption of machine learning models while ensuring their generalization performance stays above a specified threshold. By treating energy usage as the primary objective and performance as a constraint, the authors demonstrate that CBO can reduce training energy costs on both regression and classification tasks without sacrificing predictive accuracy.
By Pallavi Mitra, Felix Biessmann
This work presents an extension to Pareto Front Guided Sampling (PFGS), a Human-in-the-Loop (HitL) Bayesian Optimization (BO) framework in which Gaussian process (GP) surrogate-derived quantities are reformulated as objectives of a multi-objective optimization problem, and the resulting Pareto front is exposed to a domain expert for interactive candidate selection rather than returning a single automated recommendation. The framework is extended in two directions: constrained optimization is addressed by incorporating the posterior probability of satisfying output specification limits as an explicit Pareto objective, computed analytically from the GP posterior distribution; robust optimization is addressed by a Monte Carlo sampling strategy that estimates expected lower-confidence performance over a user-defined variability of input perturbations, capturing performance degradation under likely implementation deviations.