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.
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.
arXiv:2511. 02570v3 Announce Type: replace Abstract: Bayesian optimization (BO) is a widely used approach to hyperparameter optimization (HPO).
arXiv:2603. 29730v2 Announce Type: replace-cross Abstract: We present mlr3mbo, a modular toolbox for Bayesian optimization in R.
arXiv:2608. 04113v1 Announce Type: cross Abstract: Black-box optimization is a ubiquitous problem in science and engineering, often dealing with expensive objective functions with cheaper lower-fidelity proxies available.
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.
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.
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.
arXiv:2607. 13652v1 Announce Type: new Abstract: Many design tasks can be cast as black-box function optimization, enabling use of Bayesian optimization to find an ideal design with minimal number of trials.
arXiv:2607. 22238v1 Announce Type: new Abstract: Bayesian optimization (BO) is an optimization method that sequentially proposes the next candidate explainable variables for optimizing target variables by balancing exploration and exploitation.
arXiv:2607. 12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly.
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.
arXiv:2606. 07841v1 Announce Type: cross Abstract: Black-box variational inference (BBVI) is a methodology for posterior approximation that relies on stochastic optimization.