arXiv:2608. 00316v1 Announce Type: new Abstract: Bayesian optimization (BO) has become the standard tool for sample-efficient optimization and owes its efficiency to uncertainty-aware search driven by generic statistical priors.
By Paul Brunzema, Louis Tiao, Nhat Le, Kevin De Angeli, Yao Xuan, Djordje Gligorijevic
Large language models (LLMs) are increasingly used as heuristic advisors for black-box optimization, yet their suggestions and self-reported confidence are not necessarily calibrated to downstream objective values. This issue becomes more pronounced in multi-objective Bayesian optimization, where different objectives may require different expert knowledge and where an LLM expert can be useful for one objective but misleading for another.
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:2606. 01730v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly used as heuristic advisors for black-box optimization, yet their suggestions and self-reported confidence are not necessarily calibrated to downstream objective values.
By Jiangyu Chen, Banyi
arXiv:2511. 02570v3 Announce Type: replace Abstract: Bayesian optimization (BO) is a widely used approach to hyperparameter optimization (HPO).
By Lukas Fehring, Marcel Wever, Maximilian Splieth\"over, Leona Hennig, Henning Wachsmuth, Marius Lindauer
arXiv:2608.22967v1 Announce Type: new
Abstract: Practical molecular inverse design is rarely a one-shot generation problem; it often takes the form of closed-loop candidate-pool enrichment, where und...
By Yaoyao Xu, Xinjian Zhao, Xiaozhuang Song, Lei Bai, Tianshu Yu