arXiv Machine Learning

Expected Hypervolume Maximization for Multiobjective Optimization under Uncertainties

The paper proposes a Bayesian decision framework for multiobjective optimization under uncertainty, focusing on maximizing the expected hypervolume over a finite set of input points. It demonstrates that gradient‑based stochastic optimization can be applied, especially when dominated points are handled carefully, and suggests using Gaussian Processes as differentiable surrogate models when direct gradients are unavailable. Additionally, the authors introduce active learning strategies via acquisition functions to build surrogate models tailored to the multiobjective problem and evaluate these strategies on simple analytical benchmarks.

arXiv Machine Learning
Aug 5

Exploiting Separability in Multi-Scale Grey-Box Bayesian Optimization

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 Machine Learning
Jul 14

Modernizing HEBO: a robust Bayesian optimization baseline for practical heteroskedastic and non-stationary problems

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 AI
Aug 26

Enhancing Bayesian Optimization and Active Learning Through Kernel Diversity

The paper introduces KENDO, a unified framework that combines Ensemble Gaussian Processes with disagreement‑aware acquisition strategies to address hyperparameter selection in Bayesian optimization and active learning. By replacing costly hyperparameter sampling with a kernel ensemble and adaptive Bayesian weighting, KENDO‑BO and KENDO‑AL provide self‑correcting mechanisms tailored to their respective tasks. Experiments on synthetic and real‑world benchmarks show that KENDO‑BO matches or outperforms state‑of‑the‑art methods while cutting computational cost up to fivefold, and KENDO‑AL delivers better predictive calibration with up to 27‑times speedup compared to MCMC‑based baselines.

By Heng Zhang, Haotian Xiang, Qin Lu, Konstantinos D. Polyzos, Tara Javidi
arXiv Machine Learning
Sep 24

tidyHEBO: Robust General-Purpose Bayesian Optimization with Model-Consistent Warping and Pareto Search

tidyHEBO is a BoTorch-native Bayesian optimization tool that jointly applies Yeo-Johnson output warping to a Gaussian‑process surrogate, evaluates acquisition functions on the original objective scale, and conducts constrained cumulative Pareto search across multiple acquisition criteria. Using only default settings, it outperformed other methods on the Olympus benchmark and performed strongly on synthetic, Needle‑in‑a‑Haystack, and Bayesmark tasks, while adaptive batching offered a trade‑off between parallelization and optimization quality. These results position tidyHEBO as a robust, reproducible optimizer suitable for diverse practical problems, including scientific applications and hyperparameter tuning.

By L. A. Zhukov, E. V. Shaburova, D. V. Antonets
arXiv Machine Learning
Jun 19

Interactive Pareto navigation for deep multi-task learning

arXiv:2606. 19521v1 Announce Type: new Abstract: In multi-task learning, handling an increasing number of objectives can quickly become challenging, both in terms of the computational resources and the decision maker's capacity to choose appropriate trade-offs.

By Augustina C. Amakor, Konstantin Sonntag, Sebastian Peitz