Safe Bayesian Optimization

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Jul 21, 2026cs.RO

Bayesian Retraction Optimization for Tissue Attachment Mapping in Surgical Dissection

With growing surgeon shortages, automating surgical sub-tasks such as tissue dissection offers a promising step toward reducing workload and expanding patient access. Prior work has relied on hand-crafted incision policies that cannot quantify uncertainty or has relied on simulation-based methods that require strong modeling assumptions. We instead view tissue attachment identification as an inherently probabilistic problem and propose a Bayesian approach that avoids explicit tissue modeling. Our method uses a Sequential Bayesian Hilbert Map (SBHM) to represent the likelihood that each tissue point is attached to the underlying resection surface. An ensemble of learned classifiers predicts attachment likelihoods from spatial data acquired during robotic tissue retraction, with each classifier serving as a noisy information source to update the SBHM. To plan the next retraction, we devise Bayesian Retraction Optimization (BRO) to select the most informative action under safety constraints. As the SBHM refines over time, regions with high attachment likelihood are selectively incised. We validate our method in simulation across diverse tissue geometries and acquisition strategies, and demonstrate zero-shot transfer to real robotic dissection experiments.

Shing-Hei Ho, Bao Thach, Toan Vo +2

The Robotics Center and the Kahlert School of Computing at the University of Utah, Salt Lake City, UT, USA · School of Computational Science and Engineering, Georgia Institute of Technology, GA, USA · Department of Electrical and Computer Engineering and Department of Computer Science, Vanderbilt University, TN, USA

Safe Bayesian OptimizationSurgical Robotics
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Jul 6, 2026cs.LG

Safe Bayesian Optimization with Counterfactual Policies

In many decision-making settings, new interventions are acceptable only if they do not reduce outcomes below some established threshold. For example, in clinical medicine, new treatments are often acceptable only if they do not worsen outcomes relative to an established standard of care. Safe Bayesian optimization maximizes an objective subject to safety constraints. In the setting that we consider here, safety is defined relative to a known baseline policy whose outcomes are counterfactual and therefore unobserved. Thus, the counterfactual outcomes of the baseline policy must be estimated and those (uncertain) estimates must be used to safely optimize the objective. We address this estimation problem by using conformal prediction to construct valid uncertainty intervals for counterfactual baseline outcomes, and we show how these intervals can be integrated into safe Bayesian optimization to ensure that constraint violations occur at or below a user-specified rate. We also show how to adapt these conformal estimates to different kinds of covariate shift. We provide a safety proof, experimental evidence, and a sensitivity analysis.

Katherine Avery, Bruno Castro da Silva, David Jensen

College of Computer Science University of Massachusetts Amherst Amherst, MA 01002

Safe Bayesian Optimization
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Jun 10, 2026cs.LG

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

In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.

Shengli Jiang, Jason Wu, Charles M. Schroeder +1

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

Molecular OptimizationBayesian OptimizationSafe Bayesian OptimizationConstrained OptimizationQuality-Diversity Optimization
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Jun 7, 2026eess.SY

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

We study data-driven real-time economic optimization of a multi-product chemical reactor when no reliable first-principles model is available beyond a steady-state energy balance. Instead of learning the economic objective directly as a black-box function, we use a composite formulation in which Gaussian process (GP) models predict physically meaningful outputs, including product concentrations and reactor temperature, while profit is computed analytically from these predictions together with raw-material, product, and utility prices. This preserves the structure of the economic objective, makes it parametric in changing prices without needing retraining, and allows candidate operating points to be checked against the available energy balance through a physics residual. The GPs also provide predictive uncertainty, which is exploited in a Bayesian optimization (BO) framework both for data-efficient exploration and for conservative enforcement of the reactor temperature constraint through an upper confidence bound. The acquisition function additionally penalizes large energy-balance mismatch obtained by substituting the GP-predicted outputs and candidate inputs into the available steady-state energy balance. The approach is demonstrated on a benchmark simulation of a non-isothermal multi-product reactor. Relative to a trust-region safe BO implementation, the proposed method achieves better simulated economic performance within the available iteration budget. Relative to a purely data-driven BO approach that does not use the available physics information, it avoids reactor temperature constraint violations.

Liqiu Dong, Marta Zagórowska, Mehmet Mercangöz

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

Bayesian OptimizationSafe Bayesian OptimizationConstrained Optimization
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Jun 1, 2026cs.LG

Local Preferential Bayesian Optimization

Bayesian optimization (BO) is a popular and effective approach for tuning expensive, noisy experiments, but requires the formulation of an explicit objective function. Preferential BO (PBO) removes this requirement by learning from pairwise human feedback, yet existing methods struggle to efficiently optimize beyond low- and medium-dimensional problems due to their global search approaches. We address this limitation by developing a family of local PBO methods that transfer key ideas from high-dimensional BO to the preferential setting. In particular, we introduce local PBO methods which adapt trust-region and derivative-informed local search to pairwise preference feedback, where the latter exploits first- and second-order derivatives of the Laplace-approximated GP posterior. Our benchmark on GP sample paths, standard optimization benchmark functions, and policy-search tasks shows that local PBO methods are especially effective in high-dimensional and complex landscapes with steep optima. Compared with global preference-based baselines, they can substantially reduce cumulative regret, making them particularly useful for real-world preference-based optimization tasks such as policy search.

Johanna Menn, Miriam Kober, Paul Brunzema +2

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

Pairwise Preference LearningPairwise Preference EvaluationBayesian OptimizationLocal SearchSafe Bayesian OptimizationTrust-Region Optimization
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May 18, 2026cs.AI

Progressive Autonomy as Preference Learning: A Formalization of Trust Calibration for Agentic Tool Use

We formalize trust calibration for agentic tool use (deciding when an automated agent's proposed action may execute autonomously versus require human approval) as a preference-learning problem. A policy gateway maintains a Gaussian-process posterior over a latent human risk-tolerance function, observed through a probit likelihood on binary approve/deny feedback, and escalates to the human exactly where the approval outcome is most uncertain. We show this is structurally an instance of Preferential Bayesian Optimization, inheriting its inference machinery (approximate Gaussian-process classification) and its sample-efficiency argument (uncertainty-targeted querying), while differing in objective: classifying an action space into allow/block/ask regions rather than optimizing a design.

Changkun Ou

Tool-Using AgentsSafe Bayesian OptimizationAI Agent GovernanceTrust in AI
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May 18, 2026cs.AI

Unleashing LLMs in Bayesian Optimization: Preference-Guided Framework for Scientific Discovery

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration and exploitation, often exhibits slow cold-start performance and poor scalability in high-dimensional settings, limiting its applicability in real-world scientific problems. To overcome these challenges, we propose LLM-Guided Bayesian Optimization (LGBO), the first LLM preference-guided BO framework that continuously integrates the semantic reasoning of large language models (LLMs) into the optimization loop. Unlike prior works that use LLMs only for warm-start initialization or candidate generation, LGBO introduces a region-lifted preference mechanism that embeds LLM-driven preferences into every iteration, shifting the surrogate mean in a stable and controllable way. Theoretically, we prove that LGBO does not perform significantly worse than standard BO in the worst case, while achieving significantly faster convergence when preferences align with the objective. Empirically, LGBO consistently outperforms existing methods across diverse dry benchmarks in physics, chemistry, biology, and materials science. Most notably, in a new wet-lab optimization of Fe-Cr battery electrolytes, LGBO attains \textbf{90% of the best observed value within 6 iterations}, whereas standard BO and existing LLM-augmented baselines require more than 10. Together, these results suggest that LGBO offers a promising direction for integrating LLMs into scientific optimization workflows.

Xinzhe Yuan, Zhuo Chen, Jianshu Zhang +4

Shanghai Artificial Intelligence Laboratory, Shanghai, China · Shanghai Jiao Tong University, Shanghai, China · Harbin Institute of Technology, Harbin, China

Bayesian OptimizationLarge Language Model-Guided OptimizationSafe Bayesian OptimizationLarge Language Model-Guided Scientific Discovery
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May 13, 2026cs.LG

Safe Bayesian Optimization for Uncertain Correlation Matrices in Linear Models of Co-Regionalization

This paper extends safety guarantees for multi-task Bayesian optimization with uncertain co-regionalization matrices from intrinsic co-regionalization models to linear models of co-regionalization. The latter allows for more flexible modeling of the inter-task correlations by composing multiple features. We derive uniform error bounds for vector-valued functions sampled from a Gaussian process with a linear model of co-regionalization kernel. Furthermore, we show the potential performance gains of linear models of co-regionalization in a numerical comparison on a safe multi-task Bayesian optimization benchmark.

Jannis Lübsen, Annika Eichler

Institute of Control Systems, Hamburg University of Technology, Hamburg, Germany · Institute of Control Systems, Hamburg University of Technology · Deutsches Elektronen-Synchrotron, Hamburg, Germany

Bayesian OptimizationGaussian ProcessesSafe Bayesian Optimization
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May 6, 2026cs.LG

Regime-Conditioned Evaluation in Multi-Context Bayesian Optimization

Published transfer-BO comparisons often estimate an average treatment effect of acquisition choice over hidden regime variables, while practitioners need the conditional effect for their specific prior quality, budget ratio, and metric. An audit of 40 transfer-BO papers from NeurIPS, ICML, ICLR, AISTATS, UAI, TMLR, JMLR, and AutoML-Conf (2022-2025) finds that 98% never vary B/|A| as a controlled axis. On the same GDSC2 benchmark, changing only the budget reverses the ranking: at B=50, Greedy outperforms UCB by 0.050 Hit@1, while at B=100, UCB outperforms Greedy by 0.035. We capture this transition with the Portable Regime Score PRS=(B/|A|)(1-rho), where rho is the prior rank correlation and can be estimated from pilot contexts before the main comparison. Across 79 conditions spanning chemistry, drug-response biology, and HPO, a hierarchical model gives beta=0.50 (p=1.1e-9), and 19% of conditions fall in an equivalence zone where |advantage|<0.01 Hit@1. In five published reversal cases, PRS predicts the winner from pre-comparison observables. A No-Free-Leaderboard proposition explains why unconditional rankings are unstable: when CATE changes sign across regimes, the reported ATE becomes a function of benchmark mixture. RegimePlanner, which estimates rho online and switches acquisition accordingly, wins all 16 HPO-B search spaces at B=100 and exceeds the matched {Greedy,UCB} per-context oracle on GDSC2 by 18%. Pre-registered predictions achieve 27/40=67.5% overall accuracy and above 90% within EMA prior families. The practical protocol is simple: report B/|A|, rho, K, and metric alongside any claimed acquisition advantage.

Noel Thomas

Mohamed bin Zayed University of Artificial Intelligence Abu Dhabi, UAE

Causal Effect EstimationConditional Average Treatment Effect EstimationBayesian OptimizationBenchmark DesignSafe Bayesian OptimizationHyperparameter Optimization
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Apr 1, 2026eess.SY

Safe learning-based control via function-based uncertainty quantification

Uncertainty quantification is essential when deploying learning-based control methods in safety-critical systems. This is commonly realized by constructing uncertainty tubes that enclose the unknown function of interest, e.g., the reward and constraint functions or the underlying dynamics model, with high probability. However, existing approaches for uncertainty quantification typically rely on restrictive assumptions that encode smoothness properties of the unknown function, such as a known norm in a function space. Moreover, these methods usually struggle with discontinuities. In this paper, we model the unknown function as a random function from which independent and identically distributed realizations can be generated. We then construct uncertainty tubes via the scenario approach that hold with high probability. Our uncertainty tubes rely solely on sampled realizations and can therefore accommodate discontinuities represented by the sampling model. We integrate these uncertainty tubes into a safe Bayesian optimization algorithm with which we safely tune control parameters on a real Furuta pendulum.

Abdullah Tokmak, Toni Karvonen, Thomas B. Schön +1

Cyber-physical Systems Group, Aalto University, Espoo, Finland · School of Engineering Sciences, Lappeenranta–Lahti University of Technology LUT, Lappeenranta, Finland · Department of Information Technology, Uppsala University, Uppsala, Sweden

Uncertainty QuantificationSafety-Critical ControlBayesian OptimizationSafe Bayesian Optimization
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