Bayesian Optimization

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Overview

Bayesian optimization studies how to find good inputs to an expensive or unknown process—such as a simulation, experiment, or model configuration—using as few evaluations as possible. It typically fits a probabilistic surrogate, often a Gaussian process, then uses an acquisition function to balance trying promising inputs with exploring uncertain ones. Current approaches extend this loop with trust regions, multi-fidelity data, constraints, multiple objectives, changing conditions, and human or language-model guidance. A central challenge is choosing models and search strategies that remain reliable in high-dimensional or structured spaces without making inference and candidate selection too costly; theoretical guarantees do not always predict practical performance.

Latest papers

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240 papers45 papers in the last four weeks, up 36% on the four weeks before. 0.3% of all new papers.

  1. Bayesian Optimization of Partially Known Systems using Hybrid Models

    Mar 11, 2026Eike Cramer, Luis Kutschat, Oliver Stollenwerk +2Bayesian OptimizationConstrained Optimization

    University College London, Sargent Centre for Process Systems Engineering, Department of Chemical Engineering, London WC1E 7JE, United Kingdom · RWTH Aachen University, Process Systems Engineering (AVT.SVT), Aachen 52074, Germany · University of Wisconsin–Madison, Department of Chemical & Biological Engineering, Madison, WI 53706, USA +2

  2. A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches

    Mar 11, 2026Rohit GoswamiComputational Quantum ChemistryBayesian Optimization

    Institute IMX and Lab-COSMO, École polytechnique fédérale de Lausanne · Institute IMX and Lab-COSMO, École polytechnique fédérale de Lausanne (EPFL), Station 12, CH-1015 Lausanne, Switzerland

  3. Information Theoretic Bayesian Optimization over the Probability Simplex

    Mar 10, 2026Federico Pavesi, Antonio Candelieri, Noémie JaquierBayesian OptimizationConstrained Optimization

    Department of Robotics, Perception and Learning, KTH Royal Institute of Technology, Stockholm, Sweden · Department of Economics, Management and Statistics, University of Milan, Bicocca, Milan, Italy

  4. On Regret Bounds of Thompson Sampling for Bayesian Optimization

    Mar 10, 2026Shion Takeno, Shogo IwazakiBayesian OptimizationThompson Sampling

    Nagoya University · MI-6 Ltd.

  5. Advancing Automated Algorithm Design via Evolutionary Stagewise Design with LLMs

    Mar 9, 2026Chen Lu, Ke Xue, Chengrui Gao +5Automated Algorithm DiscoveryAutomated Heuristic Design

    National Key Laboratory for Novel Software Technology, Nanjing University, China · School of Artificial Intelligence, Nanjing University, China · Huawei Noah’s Ark Lab, China

  6. Local Constrained Bayesian Optimization

    Mar 9, 2026Jing Jingzhe, Fan Zheyi, Szu Hui Ng +1Surrogate-Assisted OptimizationBayesian Optimization

    State Key Laboratory of Mathematical Sciences, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China · School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing, China · Department of Industrial Systems Engineering & Management, National University of Singapore, Singapore.

  7. Multi-Robot Trajectory Planning via Constrained Bayesian Optimization and Local Cost Map Learning with STL-Based Conflict Resolution

    Mar 6, 2026Sourav Raxit, Abdullah Al Redwan Newaz, Jose Fuentes +3STL Motion PlanningMulti-Robot Motion Planning

    Department of Computer Science, University of New Orleans, New Orleans, LA 70148, USA · Knight Foundation School of Computing and Information Sciences, Florida International University, Miami, FL 33199, USA · Providence College, Department of Mathematics & Computer Science, Providence, RI 02918, USA

  8. LAGO: A Local-Global Optimization Framework Combining Trust Region Methods and Bayesian Optimization

    Mar 3, 2026Eliott Van Dieren, Tommaso Vanzan, Fabio NobileBlack-Box OptimizationBayesian Optimization

    Institute of Mathematics, EPFL, Lausanne, Switzerland · Dipartimento di Scienze Matematiche, Politecnico di Torino, Turin, Italy

  9. Deep learning-guided evolutionary optimization for protein design

    Mar 3, 2026Erik Hartman, Di Tang, Johan MalmströmProtein DesignSurrogate-Assisted Optimization

    Division of Infection Medicine, Faculty of Medicine, Lund University, Sweden

  10. Randomized Kriging Believer for Parallel Bayesian Optimization with Regret Bounds

    Mar 2, 2026Shuhei Sugiura, Ichiro Takeuchi, Shion TakenoBayesian Optimization

    Department of Engineering, Nagoya University, Aichi, Japan · RIKEN AIP, Tokyo, Japan

  11. Time-Aware Latent Space Bayesian Optimization

    Mar 1, 2026Tuan A. Vu, Julien Martinelli, Harri LähdesmäkiMolecule DesignBayesian Optimization

    Aalto University

  12. Bayesian Preference Elicitation: Human-In-The-Loop Optimization of An Active Prosthesis

    Feb 26, 2026Sophia Taddei, Wouter Koppen, Eligia Alfio +8Preference ElicitationHuman-in-the-Loop AI

    Federated Labs Robotics & AI, Vrije Universiteit Brussel. · Human Physiology and Sports Physiotherapy Research Group, Vrije Universiteit Brussel. · IDLab, Ghent University – imec. +1

  13. Gradient-Informed Bayesian and Interior Point Optimization for Efficient Inverse Design in Nanophotonics

    Feb 20, 2026Yannik Mahlau, Yannick Augenstein, Tyler W. Hughes +2Inverse DesignSurrogate-Assisted Optimization

    Institute of Information Processing, Leibniz University Hannover, Germany · Flexcompute, Watertown, MA, USA · Institute of Artificial Intelligence, Leibniz University Hannover, Germany +1

  14. Extending Multi-Source Bayesian Optimization With Causality Principles

    Feb 16, 2026Luuk Jacobs, Mohammad Ali JavidianBayesian OptimizationBlack-Box Optimization

    Radboud University Nijmegen, The Netherlands · Appalachian State University Boone, United States

  15. Frequentist Regret Analysis of Gaussian Process Thompson Sampling via Fractional Posteriors

    Feb 16, 2026Somjit Roy, Prateek Jaiswal, Anirban Bhattacharya +2Gaussian Process BanditsThompson Sampling

    Department of Statistics, Texas A&M University, College Station, TX 77843, USA · Daniels School of Business, Purdue University, West Lafayette, IN 47907, USA · Department of Statistics, University of Wisconsin-Madison, Madison, WI 53706, USA

  16. BONSAI: Bayesian Optimization with Natural Simplicity and Interpretability

    Feb 6, 2026Samuel Daulton, David Eriksson, Maximilian Balandat +1Bayesian OptimizationBlack-Box Optimization

    Meta

  17. Selecting Hyperparameters for Tree-Boosting

    Feb 5, 2026Floris Jan Koster, Fabio SigristGradient-Boosted Decision TreesBayesian Optimization

    Seminar for Statistics, ETH Zurich, Switzerland

  18. Tree-Structured Synergy of Large Language Models and Bayesian Optimization for Efficient CASH

    Jan 18, 2026Beicheng Xu, Weitong Qian, Lingching Tung +2Automated Machine LearningHyperparameter Optimization

    School of Computer Science, Peking University, Beijing, China

  19. Amortized Acquisition Optimization for Bayesian Optimization with Variational Mutual Information

    Jan 13, 2026Farhad MirkarimiBayesian OptimizationBlack-Box Optimization

  20. VLM-CAD: VLM-Optimized Collaborative Agent Design Workflow for Analog Circuit Sizing

    Jan 12, 2026Guanyuan Pan, Shuai Wang, Yugui Lin +4Bayesian OptimizationElectronic Design Automation

    Hangzhou Dianzi University, China · SCBC, Guangdong University of Foreign Studies, China · University of Cambridge, United Kingdom

  21. AP-BMM: Approximating Capability-Cost Pareto Sets of LLMs via Asynchronous Prior-Guided Bayesian Model Merging

    Dec 10, 2025Kesheng Chen, Yamin Hu, Zhenqian Zhu +2Bayesian OptimizationLanguage Model Merging

    Guangdong Provincial Key Laboratory of Novel Security Intelligence Technologies, Institute of Cyberspace Security, School of Computer Science and Technology, Harbin Institute of Technology, Shenzhen 518055, China.

  22. Graph-Based Bayesian Optimization for Quantum Circuit Architecture Search with Uncertainty Calibrated Surrogates

    Dec 10, 2025Prashant Kumar Choudhary, Nouhaila Innan, Muhammad Shafique +1Bayesian OptimizationVariational Quantum Circuits

    Department of Physics, Indian Institute of Technology (BHU), Varanasi, Uttar Pradesh, India · eBRAIN Lab, Division of Engineering, New York University Abu Dhabi (NYUAD), Abu Dhabi, UAE · Center for Quantum and Topological Systems (CQTS), NYUAD Research Institute, NYUAD, Abu Dhabi, UAE

  23. No-Regret Gaussian Process Optimization of Time-Varying Functions

    Nov 29, 2025Eliabelle Mauduit, Eloïse Berthier, Andrea SimonettoMulti-Armed BanditsBayesian Optimization

    Unit´e de Math´ematiques Appliqu´ees ENSTA, Institut Polytechnique de Paris Palaiseau, France · U2IS ENSTA, Institut Polytechnique de Paris Palaiseau, France

  24. Nonlinear Dimensionality Reduction Techniques for Bayesian Optimization

    Oct 17, 2025Luo Long, Coralia Cartis, Paz Fink ShustinVariational AutoencodersBayesian Optimization

    Mathematical Institute, University of Oxford, Radcliffe Observatory, Andrew Wiles Building, Woodstock Rd, Oxford, OX2 6GG, United Kingdom.

  25. Bayesian Optimization under Uncertainty for Training a Scale Parameter in Stochastic Models

    Oct 7, 2025Akash Yadav, Ruda ZhangBayesian OptimizationHyperparameter Optimization

    University of Houston

  26. Direct Regret Optimization in Bayesian Optimization

    Jul 9, 2025Fengxue Zhang, Yuxin ChenBayesian OptimizationLearning to Optimize

    Department of Computer Science University of Chicago Chicago, IL 60637

  27. Bayesian Optimization for General Reaction Conditions

    Feb 26, 2025Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser +6Bayesian OptimizationRobust Optimization

    Institute of Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich CH-8093, Switzerland · NCCR Catalysis, Switzerland · Department of Chemistry, University of Toronto, Toronto, Canada +13

  28. Enhancing Offline Model-Based RL via Active Model Selection: A Bayesian Optimization Perspective

    Feb 17, 2025Yu-Wei Yang, Wei Hung, Yun-Ming Chan +2Model SelectionOffline RL

    Department of Computer Science, National Yang Ming Chiao Tung University, Hsinchu, Taiwan · Applied Machine Learning, Meta AI, Menlo Park, CA, USA

  29. Time-Varying Bayesian Optimization Without a Metronome

    Jan 31, 2025Anthony Bardou, Patrick ThiranSequential Decision MakingBayesian Optimization

    IC EPFL Lausanne, Switzerland

  30. Classifier-pruned Bayesian optimization for particle accelerator tuning: Exploring temporally structured manifold of 6D beam phase space

    Dec 2, 2024Mahindra Rautela, Alan Williams, Alexander ScheinkerBayesian Optimization

    Los Alamos National Laboratory NM, United States