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

  1. Optimizing Large Language Models for Causality Assessment in Pharmacovigilance: Developing a Performance Metric as Objective for Bayesian Hyperparameter Optimization

    Jul 4, 2026Nicole Sonne Heckmann, Arnault-Quentin Vermillet, Søren Norlin Mølgaard +4Bayesian OptimizationLarge Language Model-Guided Optimization

    Department of Drug Design and Pharmacology, University of Copenhagen, Copenhagen, Denmark. · Safety Operations, Novo Nordisk, Søborg, Denmark. · Clinical Development Centre Denmark, Novo Nordisk, Søborg, Denmark. +1

  2. Sample-Efficient Pareto Front Modeling for Energy-Aware Reinforcement Learning Using Bayesian Optimization

    Jul 3, 2026Georg Schäfer, Jakob Rehrl, Stefan Huber +1RL ControlMulti-Objective Reinforcement Learning

    Josef Ressel Centre for Intelligent and Secure Industrial Automation, Salzburg University of Applied Sciences, Salzburg, Austria · Department of Artificial Intelligence and Human Interfaces, Paris Lodron University of Salzburg, Salzburg, Austria

  3. Balancing Expressivity and Learnability in Quantum Kernel Bandit Optimization

    Jul 1, 2026Yuqi Huang, Vincent Y. F. Tan, Sharu Theresa JoseBayesian OptimizationQuantum Kernel Methods

    Department of Mathematics, National University of Singapore, Singapore · Department of Electrical and Computer Engineering, National University of Singapore, Singapore · School of Computer Science, University of Birmingham, Birmingham, United Kingdom

  4. Constrained Bayesian Optimisation with Multiple Information Sources

    Jul 1, 2026Hauke Maathuis, Roeland De Breuker, Saullo Castro +1Bayesian Optimization

    TU Delft · University of Oxford

  5. BayesEvolve: Explicit Belief States for Autonomous Scientific Discovery

    Jun 29, 2026Xuening Wu, Shan Yu, Qianya Xu +1Bayesian OptimizationAutonomous Scientific Discovery

    Pfizer, Shanghai, China · Independent Researcher, Hangzhou, China · University of California San Diego, La Jolla, CA, USA +1

  6. B3O: Scalable Boltzmann Batch Bayesian Optimization

    Jun 29, 2026Maximilian Bloor, Liyuan Xu, Hrvoje Stojic +1Bayesian OptimizationBoltzmann Sampling

    Imperial College London London, UK · Secondmind Cambridge, UK

  7. Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design

    Jun 26, 2026Sk Md Ahnaf Akif Alvi, Jan Janssen, Danny Perez +2Surrogate-Assisted OptimizationBayesian Optimization

    Department of Materials Science and Engineering, Texas A&M University, College Station, TX 77843, USA · Theoretical Division T-1, Los Alamos National Laboratory, Los Alamos, NM 87544, USA · Max-Planck-Institute for Sustainable Materials, Düsseldorf, Germany 40237 +3

  8. Efficient Adaptive Data Acquisition via Pretrained Belief Representations

    Jun 23, 2026Daolang Huang, Zhuoyue Huang, Conor Hassan +3Bayesian OptimizationActive Learning

    ELLIS Institute Finland · Department of Computer Science, Aalto University, Finland · Department of Statistics, University of Oxford, UK +2

  9. GRIMIP: A General Framework for Instance-Specific Configuration of MIP Solvers Using LLMs

    Jun 22, 2026Yidong Luo, Xuemin Chen, Chenguang Wang +3Surrogate-Assisted OptimizationMixed-Integer Linear Programming

    School of Data Science, The Chinese University of Hong Kong, Shenzhen · School of Science and Engineering, The Chinese University of Hong Kong, Shenzhen · Noah’s Ark Lab, Huawei

  10. Synergizing Physically Constrained MCMC and Chemical-Informed Gaussian Processes for Reaction Network Discovery

    Jun 22, 2026Runzhe Liu, Zihao Wang, Wenbo Yang +1Markov Chain Monte CarloBayesian Optimization

    State Key Laboratory of Fine Chemicals, Frontier Science Center for Smart Materials, Dalian University of Technology, Dalian, 116024, China · Dalian Key Laboratory of Intelligent Chemistry, CR Belt and Road Joint Laboratory on Intelligent Chemistry and Advanced Materials of Liaoning Province, School of Chemistry, Dalian University of Technology, Dalian, 116024, China

  11. BASIL: Bayesian Application for Scientific Iteration and Learning

    Jun 19, 2026Kelvin P. Idanwekhai, Valeriia Kaneva, Stefano Menegatti +1Bayesian Optimization

    Department of Chemistry, UNC Chapel Hill, Chapel Hill, NC, USA · Laboratory for Molecular Modeling (MML), UNC Chapel Hill, Chapel Hill, NC, USA · Department of Chemical and Biomolecular Engineering, NC State University, Raleigh, NC, USA +1

  12. A Human-in-the-Loop Bayesian Optimization Framework for Constraint-Aware Bioprocess Development

    Jun 17, 2026Samuel Stricker, Claus Wirnsperger, Alessandro Butté +4Bayesian OptimizationConstrained Optimization

    Department of Chemical Engineering Imperial College London London SW7 2AZ · DataHow AG 8050 Zurich · Department of Chemistry and Applied Biosciences ETH Zurich Zurich 8093

  13. Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

    Jun 10, 2026Shengli Jiang, Jason Wu, Charles M. Schroeder +1Molecular OptimizationBayesian Optimization

    Department of Chemical and Biological Engineering, Princeton University, Princeton, NJ 08540, USA

  14. Importance-Aware Scheduling for High-Dimensional Hyperparameter Optimization

    Jun 8, 2026Ruinan Wang, Ian Nabney, Mohammad GolbabaeeBayesian OptimizationHyperparameter Optimization

    University of Bristol, Bristol, United Kingdom

  15. In-Context Learning for Latent Space Bayesian Optimization

    Jun 8, 2026Tuan A. Vu, Harri Lähdesmäki, Julien MartinelliSynthetic Data PretrainingMolecular Optimization

    Aalto University

  16. Bayesian Optimization of a Multi-Product Chemical Reactor Using Composite Models and Partial Physics Knowledge

    Jun 7, 2026Liqiu Dong, Marta Zagórowska, Mehmet MercangözBayesian OptimizationSafe Bayesian Optimization

    Department of Chemical Engineering, Imperial College London, London, UK · DCSC, Delft University of Technology, Delft, Netherlands

  17. Improving Bayesian Optimization via Training-Aware Conditional Diffusion Models

    Jun 7, 2026Yilin Zheng, Haowei Wang, Szu Hui Ng +1Bayesian OptimizationBlack-Box Optimization

    National University of Singapore · Singapore · Georgia Institute of Technology +1

  18. αα-PFN: Fast Entropy Search via In-Context Learning

    Jun 5, 2026Herilalaina Rakotoarison, Steven Adriaensen, Tom Viering +4Bayesian OptimizationPrior-Data Fitted Networks

    University of Helsinki · University of Freiburg · Delft University of Technology +2

  19. Accelerating Multi-Objective Bayesian Optimisation via Predictive-Gradient Catalysts

    Jun 5, 2026Alma Rahat, Tinkle Chugh, Jonathan Fieldsend +1Surrogate-Assisted OptimizationBayesian Optimization

    Loughborough University, Loughborough, LE11 3TU, U.K. · University of Exeter, Exeter EX4 4QD, U.K. · The University of Manchester, Manchester M15 6PB, U.K.

  20. Optuna Constrained Tree-Structured Parzen Estimator Is a Joint Density Generalization of c-TPE

    Jun 3, 2026Shuhei Watanabe, Kaichi IrieBayesian OptimizationConstrained Optimization

    Independent Researcher · Kyoto University

  21. Local Preferential Bayesian Optimization

    Jun 1, 2026Johanna Menn, Miriam Kober, Paul Brunzema +2Pairwise Preference LearningPairwise Preference Evaluation

    Institute for Data Science in Mechanical Engineering, RWTH Aachen University, Aachen, Germany · Department of Clinical Research, University of Bern, Bern, Switzerland · Center for Reproducible Science and Research Synthesis, University of Zurich, Zurich, Switzerland +1

  22. Evidence-Gated LLM Priors for Multi-Objective Bayesian Optimization

    Jun 1, 2026Jiangyu Chen, Ban YiBayesian OptimizationLarge Language Model-Guided Optimization

    State Key Laboratory for Novel Software Technology, Nanjing University

  23. Transferring Information Across Interventions in Causal Bayesian Optimization

    May 31, 2026Mohammad Ali JavidianBayesian OptimizationCausal Intervention

    Computer Science Department Appalachian State University Boone, USA

  24. Towards Regret Guarantees for One-Step Lookahead Bayesian Optimization

    May 31, 2026Shion TakenoBayesian OptimizationRegret Minimization

    Nagoya University

  25. Trajectory-Aware Best-Arm Identification for Local Search Allocation in Bayesian Optimization and Beyond

    May 29, 2026Nobuo Namura, Sho TakemoriMulti-Armed BanditsBayesian Optimization

    Fujitsu Limited, Kawasaki, Japan.

  26. Preference-Shaped Expected Hypervolume and R2 Improvement: Exact Computation and Monotonicity

    May 27, 2026Michael T. M. EmmerichBayesian OptimizationMulti-Objective Optimization

    Faculty of Information Technology, University of Jyväskylä, Finland

  27. Boundary Variance Inflation Causes Acquisition Bias in Gaussian Processes

    May 25, 2026Maria Bånkestad, Sanna Jarl, Jens SjölundBayesian OptimizationGaussian Processes

    RISE Research Institutes of Sweden, Stockholm, Sweden · Uppsala University, Uppsala, Sweden

  28. Automated Random Embedding for Practical Bayesian Optimization with Unknown Effective Dimension

    May 22, 2026Hong Qian, Xiang Shu, Xiang Xia +5Intrinsic DimensionalityBayesian Optimization

    Shanghai Institute of AI for Education, and School of Computer Science and Technology, East China Normal University, Shanghai 200062, China · Ant Group, Hangzhou 310013, China · Nanjing University, Nanjing 210023, China

  29. Regret-Based (ε,δ)(ε,δ)-optimal Stopping Criteria for Bayesian Optimization

    May 21, 2026Haowei Wang, Jingyi Wang, Qiyu WeiBayesian OptimizationOptimal Stopping

    The University of Manchester, UK

  30. LABO: LLM-Accelerated Bayesian Optimization through Broad Exploration and Selective Experimentation

    May 21, 2026Zhuo Chen, Xinzhe Yuan, Jianshu Zhang +8AI for ScienceBayesian Optimization

    equal contribution · Shanghai Artificial Intelligence Laboratory, Shanghai, China · School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai, China +7