arXiv:2607. 10669v1 Announce Type: new Abstract: Bayesian optimization is increasingly used to guide data-efficient experimentation in chemistry, materials science, and related laboratory settings, but its practical performance depends strongly on how well surrogate-model assumptions match the geometry and noise structure of the underlying objective.
By L. A. Zhukov, E. V. Shaburova, D. V. Antonets
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:2607. 29225v1 Announce Type: new Abstract: Bayesian Optimization (BO) is widely adopted for data-efficient optimization in scientific and engineering applications, yet its computational cost is rarely evaluated alongside optimization performance.
By Panagiotis Krokidas, Christoforos Rekatsinas, Vassilis Sioros, Grigorios M. Chatziathanasiou, Efi-Maria Papia, George Giannakopoulos
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:2603. 29730v2 Announce Type: replace-cross Abstract: We present mlr3mbo, a modular toolbox for Bayesian optimization in R.
By Marc Becker, Lennart Schneider, Martin Binder, Lars Kotthoff, Bernd Bischl
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
The paper presents a portfolio-based approach to constrained multi-objective Bayesian optimization for materials design, framing acquisition‑function selection as an adaptive policy problem. Two controllers—UCB‑Bandit, a modified UCB multi‑armed bandit, and Agentic‑Switch, a multi‑agent system powered by a large language model—were tested against fixed‑policy baselines on synthetic benchmarks and two real materials design case studies. The adaptive policies achieved competitive results in cumulative feasibility counts and feasible hypervolume improvement, outperforming individual acquisition functions that excelled only in a single metric.
By Sushant Sinha, Christofer Hardcastle, Robert Robinson, Shakti Prasad Padhy, Brent Vela, Douglas Allaire, Raymundo Arroyave
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
arXiv:2606. 02351v1 Announce Type: new Abstract: Bayesian optimization (BO) is a popular and effective approach for tuning expensive, noisy experiments, but requires the formulation of an explicit objective function.
By Johanna Menn, Miriam Kober, Paul Brunzema, David Stenger, Sebastian Trimpe
arXiv:2606. 08611v1 Announce Type: cross Abstract: We study data-driven real-time economic optimization of a multi-product chemical reactor when no reliable first-principles model is available beyond a steady-state energy balance.
By Liqiu Dong, Marta Zag\'orowska, Mehmet Mercang\"oz
The paper introduces Gradient-based Sample Selection Bayesian Optimization (GSSBO), a method that builds the Gaussian process surrogate on a strategically chosen subset of samples rather than the full dataset. By using gradient information to eliminate redundant points while keeping diversity and representativeness, GSSBO achieves sublinear regret bounds and reduces the cubic computational cost of standard BO. Experiments on synthetic and real-world tasks show that this approach maintains comparable optimization performance while significantly cutting GP fitting time and resource usage.
By Qiyu Wei, Haowei Wang, Zirui Cao, Songhao Wang, Richard Allmendinger, Mauricio A \'Alvarez