Surrogate-Assisted Optimization

Latest papers 63

Oct 6, 2026cs.LG

Work While They Sleep: Exploiting Evaluation Latency for Fully Bayesian Optimization

Black-box optimization problems are ubiquitous across science and engineering, often dealing with expensive objective functions. This objective latency has two consequences during optimization: (i) the objective evaluation dominates execution time, and (ii) sample-efficient algorithms are crucial to accelerate development and avoid wasting resources. Bayesian optimization (BO) methods are the \textit{de facto} choice of planners for suggesting the next point to try. Standard BO fits the surrogate model's hyperparameters with a point estimate. Alternatively, a fully Bayesian approach uses model averaging to account for uncertainty over the hyperparameters, leading to better uncertainty estimates---useful in the low-data regime that is pervasive in BO. However, it is often prohibitively expensive and thus rarely used. In this work, we propose ELF-BO, an algorithm that uses the objective evaluation latency to headstart the computation of the next suggestion, allowing for fully Bayesian optimization without incurring substantial decision-time costs. This is done by sampling from the hyperparameter posterior \emph{while} the objective is being evaluated, only requiring reweighting of the samples once the objective value is observed. Across synthetic functions and real-world applications, we show that ELF-BO matches the performance of fully Bayesian methods while only incurring decision latency on par with or better than standard BO. Thus, ELF-BO makes fully Bayesian optimization practical in real-world use cases.
Oct 5, 2026cs.NE

Simplified Swarm Optimization for Surrogate-Assisted Reliability Design of Insulated-Gate Bipolar Transistor Power Modules Using an Open-Source Process Finite-Element Model

Process-induced warpage, ceramic stress and solder strain limit the reliability of insulated-gate bipolar transistor (IGBT) modules on direct-bonded copper (DBC) substrates. Surrogate-assisted design studies train regression models on finite-element analysis (FEA) databases, but rarely check the optimized designs against new FEA or report how surrogate error interacts with the optimizer. This paper builds and evaluates an open pipeline: an open-source process finite-element model, surrogates tuned by Simplified Swarm Optimization (SSO), multi-objective design search, FEA confirmation of selected designs and confirmation-driven infill. The model starts at the second reflow and reproduces measured warpage within 18.2%, 33.6% and 15.3% at the reflow, housing and molding stages without fitted parameters. On a balanced 60-design database, all stochastic tuners reach the same test accuracy, outperform the published grid on cross-validated performance for every output but generalize better only for warpage; the cross-validated ranking of tuners does not transfer to the test set. With equal result reporting, multi-objective SSO and the non-dominated sorting genetic algorithm II give comparable Pareto fronts; a corrected multi-objective particle swarm optimizer trails both. FEA confirmation shows that warpage predictions hold (mean absolute error 0.5%), whereas at the design-space bounds reached by the optimizers the ceramic-stress surrogate is optimistic by up to 26%. Two confirmation-driven infill rounds reduce this error to 1-10% and halve the out-of-sample error; no confirmed design improves on the database in ceramic stress. Ceramic-stress results are indicative, as the metric is mesh-sensitive at production resolution. The model, database, scripts and pre-registered and post-registration results are released.
Oct 5, 2026quant-ph

Polynomial neural surrogates for designing photonic quantum experiments

Physics simulators can support the discovery of quantum experiments by predicting the states generated by experimental configurations. When these simulators are computationally expensive, repeated simulator calls can limit the search for experiments that generate a desired quantum state. Here, we develop a physics-inspired polynomial neural surrogate for PyTheus, a graph-based quantum-optics simulator, to predict quantum states and use it to design quantum experiments. Its polynomial activations are motivated by the relation between graph perfect matchings and the resulting state amplitudes. We train separate surrogate models for four-, six-, and eight-photon systems and show that they achieve higher prediction accuracy with fewer trainable parameters than standard multilayer perceptrons. We then use the trained surrogates for inverse design of GHZ, W, and linear-cluster states. For the larger systems, the surrogates also enable faster inverse design than direct optimization with PyTheus. These results suggest that incorporating the underlying physics into neural surrogates can provide an efficient approach to quantum experiment design.
Oct 1, 2026cs.LG

SLIM: Simplex-Lattice Interpolation Merging

Optimizing merging coefficients for large language models can require many costly benchmark evaluations. We propose \textbf{Simplex-Lattice Interpolation Merging (SLIM)}, which constructs a quadratic surrogate of aggregate performance on the coefficient simplex using a classical mixture design. Evaluations of individual experts and equal-weight pairs determine the surrogate with the minimum number of measurements needed to identify a general quadratic on this domain. SLIM then optimizes the surrogate without further target-metric evaluations. Experiments on two model architectures demonstrate accurate prediction of unseen multi-expert mixtures and competitive merge performance under limited evaluation budgets. Matched-budget comparisons show that structured evaluation points improve prediction fidelity over random designs, including those using regularized fitting.
Sep 29, 2026cs.LG

Simulator-Refined Diffusion for Radio-Frequency Inverse Design

Diffusion models have shown potential in inverse design of printed circuit boards (PCBs), enabling the generation of layouts conditioned on target S-parameters. Despite this promise, applying diffusion models to PCB layout generation remains challenging due to their difficulty in meeting the quantitative electromagnetic specifications. A common approach is gradient-based guidance, which biases the diffusion sampling process with the gradient of an objective used for evaluation. However, full-wave electromagnetic simulators are accurate but expensive and typically non-differentiable, whereas differentiable surrogates are informative but not always reliable. To address these limitations, this paper proposes Simulator-Refined Diffusion (SRD), a novel combination of a low-fidelity differentiable surrogate and a high-fidelity non-differentiable simulator within the diffusion sampling process. Unlike standard zeroth-order optimization, which requires a great number of random perturbations, our approach uses the surrogate's gradient to propose the perturbation direction while the simulator then searches based on this direction to identify an effective design update. Experimental results across different settings show that this method consistently outperforms current state-of-the-art methods, producing layouts whose simulated S-parameters match the target specifications up to 21.2% closer for in-distribution targets and up to 19.8% for out-of-distribution targets.
Sep 27, 2026cs.CE

Adapting neural operators for mechanics decisions under changing operating conditions

Neural operators can accelerate repeated nonlinear mechanics calculations, but their accuracy can deteriorate as operating conditions move beyond the training range. This work studies whether high-fidelity solutions acquired during use can be reused to adapt a neural operator and improve subsequent mechanics-based command selection. Two hard-magnetic soft-material systems are simulated using high-fidelity finite-element (FE) models, providing reference solutions for evaluating surrogate predictions and selected commands. A neural operator predicts deformation from known material, loading, and magnetic-field inputs, while an empirical error estimator determines which predictions may be used for command selection. Selected FE evaluations supplement these predictions, and their complete loading paths are retained for periodic updates of the neural operator and estimator. In both examples, the fixed operator loses substantial accuracy when stiffness and loading move outside the training range. Updates using 16 acquired paths recover much of the lost accuracy while preserving accuracy in the nominal regime. Under the same FE evaluation budget, the updated operators also improve command selection, although the benefit varies with the operating condition. Error estimation is less consistent, with inaccurate predictions sometimes accepted and accurate predictions rejected. These results demonstrate that reusing high-fidelity loading paths can extend the useful operating range of a neural operator. However, improved forward accuracy alone does not guarantee reliable prediction acceptance, highlighting prediction-specific error assessment as a separate requirement for trustworthy decision making.
Sep 27, 2026math.OC

DCEmbed: Scalable Optimization over Neural Surrogates

Neural surrogates can accelerate large-scale optimization by replacing expensive or intractable model components with efficient learned approximations, but solving the resulting embedded problems can remain prohibitively costly. For instance, standard exact encodings of neural networks with ReLU activations allow the problem to be solved by mixed-integer solvers, but add large numbers of binary variables to accommodate the nonlinearity of the activations, which can render the problem computationally prohibitive. To address this, we propose DCEmbed, a heuristic for optimization problems with embedded neural surrogates that leverages the difference-of-convex (DC) representation of the network and avoids adding activation binaries. Exploiting shared structure within the DC representation of a ReLU network, we derive a reduced-size, exact formulation for its convex components that can be embedded in optimization problems using just two linear inequalities and one continuous auxiliary variable per hidden neuron. Using this, the problem is solved via an iterative penalty convex-concave procedure, where only the concave portions of the neural terms are approximated at each stage. The original objective, constraints, and any discrete decisions are retained, allowing standard convex or mixed-integer optimization solvers to optimize the host and surrogate jointly at each iteration. In experiments on quadratic programs, mixed-integer resource allocation, and neural two-stage stochastic programming, our method demonstrates much faster progress toward high-quality feasible solutions than approaches using exact mixed-integer embeddings. In particular, DCEmbed achieves 4×4\times lower normalized primal integral than the best exact baseline on the resource allocation problem, while in two-stage stochastic programming it reaches the global surrogate optimum ∼5×\sim 5\times faster than Gurobi ML.
Sep 23, 2026cs.CE

KATOsuper: Surrogate-accelerated neural topology optimization with sensitivity-consistent Fourier neural operators

Topology optimization (TO) remains computationally intensive due to repeated finite element analysis (FEA) evaluations required at each iteration. While neural network-based surrogates offer potential acceleration, existing approaches often suffer from gradient inconsistency between predicted objectives and sensitivities, leading to optimization instability. This work presents KATOsuper, an objective-agnostic framework that couples neural-reparameterized topology optimization with a Sensitivity-Consistent Fourier Neural Operator (SC-FNO). The framework employs the forward_split architecture, which derives deployed sensitivities via automatic differentiation through the predicted objective field and thereby preserves consistency between the predicted objective and the gradient used for optimization. The case studies include three 2D benchmark problems and three 3D structures considering compliance or stress minimization. A physics-informed multi-channel input encoding with Fourier position embedding enables resolution-invariant learning, supporting zero-shot extrapolation beyond the training resolution, with useful performance at moderate scaling factors and topology-preserving exploration at up to 64x without retraining. The framework extends to 3D through KATO3D, featuring novel KANConv3D blocks with learnable B-spline activations. KATOsuper demonstrates 15--110x deployment-time speedup over MATLAB baselines while maintaining competitive optimality, with the clearest gains observed in complex 3D and stress-optimization cases. The insight that sensitivity direction matters more than magnitude enables robust optimization even with approximate physics evaluation, extensible to other differentiable physics-driven design objectives.
Sep 17, 2026cs.LG

Expected Hypervolume Maximization for Multiobjective Optimization under Uncertainties

The problem of multiobjective optimization under uncertainties is often approached by taking the expectation of each objective. In this work, we propose instead to formulate this as a Bayesian decision problem and to rely on the expected value of the hypervolume, which is to be maximized with respect to a finite set of input points. We show that this can be performed using methods based on gradients in a stochastic optimization framework, provided that care is taken with respect to dominated points. Moreover, in the absence of readily available differentiable code, we propose to use Gaussian Processes as differentiable surrogate models, in order to perform the optimization. An additional contribution in this work are some active learning strategies, through acquisition functions which helps construct a surrogate model well-designed for the multiobjective optimization problem at stake. These strategies are compared on simple analytical problems to assess their performances.
Sep 16, 2026cs.NE

Benchmarking Tabular Foundation Models as Surrogates in Expensive Evolutionary Optimization

Surrogate-assisted evolutionary algorithms (SAEAs) are effective methods for solving expensive optimization problems (EOPs), where surrogate models replace most expensive evaluations and critically influence the final optimization results. In recent years, tabular foundation models have advanced rapidly, and the Tabular Prior-data Fitted Network (TabPFN) has been adopted as a surrogate model for EOPs due to its strong predictive capability, demonstrating promising performance. Motivated by its potential as a surrogate model in SAEAs, this work conducts a comprehensive study that combines extensive experiments with in-depth theoretical analysis to investigate the effectiveness of TabPFN. Specifically, we perform experiments across both offline and online SAEA settings, covering diverse problem scenarios such as single-objective, multi-objective, constrained, combinatorial, mixed-variable, and engineering optimization problems. In addition, we further analyze the advantages and limitations of TabPFN within SAEAs and provide practical guidelines for its application in different optimization settings. Results show that the effectiveness of TabPFN is highly problem dependent, and it cannot replace conventional surrogates universally. Overall, TabPFN should be adopted selectively according to data availability, landscape complexity, search space characteristics, and its role within the algorithm. Customized model management strategies and role-specific algorithm design are necessary to fully exploit its advantages and avoid its pitfalls.
Sep 14, 2026cs.AI

SkillLift: Learning Dense Rubrics from Sparse Oracles for Efficient Skill Evolution

LLM-based agents increasingly rely on persistent skills, i.e., reusable procedural prompts, to adapt without weight updates. Existing skill self-evolution methods directly revise skill text based on execution feedback, but each oracle evaluation requires a full agent rollout, creating a supervision bottleneck that confines search to failure-patching updates. Our key insight is that ranking is a smoother supervision target than absolute outcome regression: identifying which skill is better requires fewer oracle evaluations than predicting exact scores. Building on this insight, we propose SkillLift, which decouples skill search from oracle cost by learning an oracle-aligned rubric as a structured evaluation space. We formalize this as a bilevel optimization problem solved via alternating optimization: an inner loop uses the frozen rubric as a cheap surrogate to guide skill revision at no oracle cost, while an outer loop invokes a small number of oracle rollouts to re-align the rubric via rank correlation, amortizing oracle cost and stabilizing text-space updates. Experiments on complex agent task benchmarks show that our method outperforms existing auto-skill methods with 40--70% less token cost compared to frontier evolving methods. Codes are available at https://github.com/WalteR-MittY-pro/SkillLift.
Sep 14, 2026math.OC

Learning-Augmented Optimization for Strategic Two-Echelon Spare Parts Network Design

We study the strategic design of a two-echelon spare-parts inventory network where evaluating each candidate topology requires an expensive inventory optimization model. The design partitions hundreds of sites into feasible clusters and selects a central replenishment site for each cluster to reduce costs while maintaining service levels. Because the optimizer favors candidates with high predicted savings, it can exploit optimistic surrogate errors. We develop a conservative framework combining a graph neural network ensemble, variable neighborhood search, and set-partitioning recombination. The surrogate is trained on exact cluster evaluations, while a lower quantile of ensemble-predicted savings guides the search to limit optimism. Clusters found during the search are recombined through set partitioning using surrogate-based objective coefficients. The resulting network is evaluated with the exact inventory model, and only this evaluation is used to report performance. In a case study of 246 fulfillment centers in Amazon's North American network, the framework improves combined savings by 30.5% over an optimization baseline based entirely on exact cluster evaluations, while maintaining approximately 99.8% service across six independent replications. Under equal computational budgets, graph-surrogate-guided search achieves higher mean exact savings than a tabular alternative under both scoring schemes. Conservative scoring improves mean savings for both surrogate classes and reduces the share of final-network clusters overestimated by the graph surrogate from 68% to 28%. Predictive and ranking accuracy deteriorate among search-generated candidates with high surrogate scores, indicating that random holdout performance can incompletely characterize surrogate quality during optimization.
Sep 8, 2026cs.LG

Constraint-Aware Discrete Black-Box Optimization Using Tensor Decomposition

Discrete black-box optimization is often addressed using approaches such as Sequential Model-Based Optimization (SMBO), which aims to improve sample efficiency by fitting surrogate models that approximate a costly objective function over a discrete search space. In many real-world problems, the set of feasible inputs is often given by logical constraints known in advance. However, existing surrogate modeling techniques generally fail to capture the symbolic rules governing feasibility in discrete input spaces. In this paper, we propose a surrogate modeling approach based on tensor decomposition that captures the structure of discrete search spaces while directly integrating feasibility information. To implement this approach, we formulate surrogate model training as a constrained polynomial optimization problem and solve a relaxed formulation using a differentiable penalty term derived from T-norms. Our experiments on both synthetic and real-world benchmarks, including a pressure vessel design task, demonstrate that the proposed method improves sample efficiency by effectively guiding the search away from infeasible regions.
Sep 7, 2026cs.LG

Online Surrogate Repair: Decoupling High-Fidelity Feedback from Search Length in Closed-Loop Discovery

Closed-loop AI scientists can generate candidate designs at low marginal computational cost, whereas reliable feedback may require wet-lab synthesis, characterization, or high-fidelity computation. Addressing this imbalance through custom laboratory automation remains infrastructure-intensive and costly, while replacing new experiments with a fixed surrogate leaves persistent model errors that can be amplified by optimization. We propose \emph{online surrogate repair} (OSR), a closed-loop algorithm that uses sparse high-fidelity evaluations to update the surrogate throughout a longer agent search conducted primarily with inexpensive surrogate feedback. An acquisition rule selects which designs from the agent's accumulated proposals receive high-fidelity evaluation, and the resulting labels update the surrogate used in subsequent episodes. Across controlled synthetic environments, we demonstrate that improving global surrogate fit does not necessarily reduce maximum regret, whereas Q90-UCB and expected improvement (EI) substantially reduce regret by directing evaluations toward regions that determine the optimizer's decisions. On MADE, controls receiving high-fidelity feedback after every episode require 6.366.36--7.23×7.23\times more oracle queries to match Online EI under two LLM orchestrators and 10.27×10.27\times more under the non-LLM Chemeleon+MLIP workflow. Online surrogate repair introduces a novel third feedback regime between fixed-surrogate operation and high-fidelity feedback after every episode, separating the frequency of high-fidelity evaluation from the duration of the agent's search.
Aug 30, 2026physics.flu-dyn

Data-Driven Design Optimization of Streaming-Potential-Mediated Electrokinetic Transport of Viscoelastic Fluids in Microchannels

Streaming-potential-mediated transport of viscoelastic fluids has attracted research attention owing to its applications in electrokinetic energy conversion and microfluidic transport. Existing analytical and semi-analytical models in published literature provide valuable physical insights, but require repeated numerical evaluations for exploring large design spaces and identifying the optimal operating conditions. In this work, a surrogate-assisted framework is developed for rapid design optimization of pressure-driven electrokinetic transport of simplified Phan-Thien-Tanner fluids in a slit microchannel. A high-fidelity numerical database is generated over a broad range of governing dimensionless parameters, which includes the zeta potential, the Debye parameter, the Dukhin number, and the viscoelastic parameter. A Machine Learning surrogate model is subsequently trained to accurately approximate the nonlinear relationship between the governing parameters and the streaming potential, while the volumetric flow rate and hydroelectric energy conversion efficiency were calculated from closed form equation by using the streaming potential predicted by the surrogate. This is coupled with a multi-objective optimization strategy to identify operating conditions that simultaneously maximize energy conversion efficiency and volumetric flow rate. The proposed methodology can significantly accelerate parametric exploration compared with repeated numerical simulations across different parameters and provides practical design guidelines for electrokinetic microfluidic devices. The study demonstrates the potential of combining computational fluid mechanics with data-driven surrogate modeling for efficient engineering design and optimization.
Aug 10, 2026math.OC

Input convex neural networks as surrogates in mathematical optimisation

Embedding trained neural networks as surrogates within optimisation problems is an established practice in operations research. The prevailing approach uses feedforward neural networks (FNNs) with ReLU activations, whose piecewise-linear structure admits an exact but computationally intensive mixed-integer programming (MIP) reformulation as the networks grow. We advocate input convex neural networks (ICNNs) as structurally superior surrogates when the underlying response is approximately convex or concave. The convex architecture offers two computational advantages. First, the ICNN-MIP formulation tends to yield a tighter linear programming (LP) relaxation than its FNN-MIP counterpart, with no integrality gap in favourable instances. Second, ICNNs uniquely admit an LP-based reformulation via epigraph representations of ReLU activations, though this embedding is not always exact. When it is not, we exploit the properties of ICNNs to construct the strongest continuous relaxation over box domains, namely, the convex hull of the ICNN's graph, bounded below by the epigraph and above by the concave envelope; this construction is tractable under input convexity but hard for general ReLU networks. On this basis, we develop a branch-and-bound algorithm that builds this relaxation at each node, branches directly on input variables rather than intermediate variables as in MIP reformulations, and terminates at the root node whenever the epigraph embedding is valid. Case studies on humanitarian food aid, oil well routing, and wine blending show that ICNN surrogates match FNN accuracy and deliver gains in solve time and scalability, supporting ICNN as the default surrogate when the underlying function is convex, concave, or well-approximated as such.
Aug 8, 2026cs.AI

Janus: An Algorithm-Evaluator Co-Evolution Framework for LLM-Driven Discovery under Expensive Evaluation Budgets

LLM-driven program discovery relies on rapid evaluator feedback, but many scientific and engineering tasks require high-fidelity simulations, hardware execution, or physical experiments, making each evaluation expensive. Cheap surrogate evaluators can reduce this cost, yet fixed surrogates are vulnerable to search-induced distribution shift and are difficult to fit reliably from sparse, search-biased labels. We introduce Janus, a framework that uses LLMs to co-evolve target programs and executable proxy evaluators. To address label scarcity, Janus leverages domain knowledge encoded in LLMs to generate task-specific evaluator programs and calibrates them using real outcomes. To mitigate distribution shift, Janus evolves evaluators alongside target programs, selects them using a promotion-aligned objective, and maintains region-conditioned portfolios with online credit updates. Because proxy predictions remain fallible, Janus uses them only to prioritize candidates and requires real validation before candidates can enter the target-program population or update the incumbent. Across five scientific and engineering design tasks, Janus achieves a larger area under the best-so-far improvement curve over the real-evaluation budget and higher final performance than a matched baseline that evolves only target programs. On average, Janus reaches 99/% of the baseline's final improvement with 59.1/% fewer real evaluations. Evolved proxy evaluators also rank promising candidates more accurately than their seed versions. Together, these results extend evaluator-guided LLM discovery from tasks with cheap, scalable feedback to scientific domains where trustworthy evaluation is scarce and expensive.
Aug 3, 2026cs.NE

An Evolutionary Algorithm Assisted by an Ensemble of Pareto-Optimal Surrogate Models

An ensemble of surrogate models helps improve the prediction quality and robustness of surrogate models, and in turn, the search performance of surrogate-assisted evolutionary algorithms (SAEAs). Although different degrees of smoothness of the approximated fitness landscapes need to be carefully designed for an effective ensemble, little attention has been paid to the explicit tuning of the degree of smoothness derived by surrogate models. This study proposes an adaptive ensemble SAEA, which automatically constructs plausible ensemble models by optimizing their parameter settings. Unlike existing adaptive/ensemble SAEAs, which consider prediction accuracy alone, the proposed algorithm optimizes the structure of radial basis function networks (RBFNs) by solving bi-objective minimization problems of approximation error and model complexity, resulting in robust ensemble models of accurate surrogate models with different degrees of smoothness of the approximated fitness landscapes. As a result, the over/under-fittings are reduced. Additionally, an infill criterion is designed so that surrogate models with different degrees of smoothness can contribute to the solution prescreening. The experimental results demonstrated the statistical superiority of our algorithm over state-of-the-art SAEAs on a single-objective benchmark and real-world problem sets under an expensive optimization scenario. The source code of the proposed algorithm is available at https://github.com/haranychan/EPOS
Aug 2, 2026cs.LG

When May a Model Replace the Experiment? Audits, Licenses, and the Price of Trust in Surrogate-Driven Design

Design campaigns in chemistry, materials science, and machine learning share a bottleneck: determining how good a candidate truly is requires an expensive evaluation - an experiment, a first-principles simulation, or a full training run. Machine-learning surrogates that predict these outcomes are increasingly used not only to propose candidates but to grade them, and even to feed their own predictions back into the search as though they were measurements. Through mathematical analysis validated on three exhaustively ground-truthed design tasks, we establish when this practice is safe, what any certificate of safety must cost, and when the substitution provably pays. Predictive accuracy cannot anchor trust: near-perfect R^2 is compatible with worst-possible selections, and screening N candidates inflates the over-prediction at the selected candidate by a quantifiable "selection tax" with matching upper and lower bounds. Safety follows instead from an architectural rule - predictions may propose and train without restriction, but every certified conclusion must rest on true evaluations - which is sufficient with no assumptions on the surrogate, and necessary, since admitting predictions into certification with the standing of measurements opens a deterministic self-confirmation failure mode. We derive the minimal criterion under which a model may act as an oracle (rank preservation, not accuracy), show that trust must be purchased through selection-aware audits that are optimal in query complexity, and prove a dichotomy fixing when audited surrogates cut certified evaluation cost. Across 432 surrogate fits over six task-regime conditions, the audit statistic tracks deployed search performance at Spearman rank correlation 0.80-0.99, while the rank correlation of R^2 with deployed regret falls as low as 0.33; audited screening reduces certified oracle cost by a measured factor of 25.
Jul 31, 2026cs.LG

Agentic Bayesian Optimization through Surrogate-Augmented Autoresearch

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. Richer domain priors can improve BO in principle, but encoding them through tailored kernels or problem structure is difficult and rarely done in practice. LLMs can help sidestep this difficulty by making informal priors from natural language, code, and documentation directly available to the optimizer. However, existing LLM-based BO methods either insert the LLM into a fixed role (surrogate, acquisition proxy, or configuration interface) or hand it broad control, sacrificing the systematic exploration that makes BO reliable. We introduce agentic Bayesian optimization: a paradigm in which an LLM agent is the central decision maker in the BO loop while a Bayesian backend provides the uncertainty-aware optimization substrate. The agent configures the problem, queries the backend, selects and commits evaluations, and can revise the optimization strategy during the run by tightening bounds, switching acquisition functions, proposing targeted evaluations, or even reframing the problem following new instructions or observed evidence. We instantiate this idea in Sara, a surrogate-augmented autoresearch agent, and lenz, a modular BoTorch-based backend that the agent can inspect and modify through a structured interface. Across synthetic and real-world benchmarks, Sara preserves the reliability of state-of-the-art BO without prior knowledge, outperforms LLM-based baselines, and uses natural-language priors to improve beyond standard BO. We further demonstrate the practical value of agentic BO in dynamic settings, where Sara reconfigures the full optimization problem on the fly as requirements change, a capability not previously available in standard BO.
Jul 30, 2026cs.LG

Oracle-Budgeted Molecular Optimization with Short-Term Graph Memory

Molecular optimization is commonly performed under a limited oracle budget, which makes deciding what to evaluate as important as deciding what to generate. We introduce short-term graph memory, a plug-in module that preserves the generator architecture and native update rule while learning from previously evaluated molecules to prioritize subsequent oracle queries. The module maintains an online graph neural surrogate that pre-screens each round's candidate pool, so the fixed oracle budget is spent on molecules with higher predicted utility. Applied to a fragment-based generator on a standard molecular optimization benchmark, it improves the mean top-10 score at no extra oracle cost and never falls behind the base on any oracle; the gain extends to all four generators we tested at a tight budget of one thousand calls. We then analyze how surrogate-guided selection interacts with the exploration and exploitation behavior of different generators. Its benefit at larger budgets is consistent with two properties of the backbone: how broadly it searches, and how effectively its native search already exploits oracle feedback. We provide a simple way to spend a fixed oracle budget more selectively, and evidence on which generators benefit from it.
Jul 30, 2026cs.AI

SCOPE: Synthetic Conditional Objectives for Policy Evolution in Black-Box Combinatorial Optimization

Black-box combinatorial optimization requires systematically identifying high-quality solutions under a limited evaluation budget, yet the unknown objective function provides little guidance for deciding where the search should explore next. We introduce SCOPE, a general framework for Synthetic Conditional Objectives for Policy Evolution in Black-Box Combinatorial Optimization. Rather than directly optimizing the inaccessible objective, SCOPE learns a set of synthetic objectives conditioned on the accumulated search history, where each objective is designed to expose a distinct and potentially useful preference over candidate solutions. These objectives are then used to evolve search policies that generate diverse candidates, whose true quality is subsequently assessed through black-box evaluations. The outer loop adaptively updates and selects synthetic objectives according to how effectively their induced policies discover promising regions. In contrast, the inner loop returns a portfolio of top-performing policies to reduce the risk of relying on a single surrogate preference. This formulation reframes objective design as a mechanism for guiding policy exploration, enabling the search process to exploit observed evidence while maintaining structured diversity across discrete solution spaces. Extensive experiments across multiple benchmark problems demonstrate that SCOPE consistently improves black-box search performance under limited evaluation budgets and generalizes well across diverse combinatorial structures.
Jul 29, 2026cs.LG

Surrogate assisted diversity estimation in neural ensemble search

Ensembles are a standard way to improve the performance and robustness of deep neural networks, but their effectiveness crucially depends on both the quality and the diversity of individual models. Most neural architecture search (NAS) methods are computationally expensive. Extending them to neural ensemble search (NES), which requires joint optimization of individual architectures and their ensemble composition, leads to an exponential growth of the search space and makes the problem computationally intractable. To address this, we introduce a dual-objective surrogate-guided ensemble search: candidate architectures are represented as directed acyclic graphs, and two surrogate models are trained independently to estimate predictive accuracy and diversity potential. Their combined estimates guide an NES framework that efficiently identifies architectures that are both individually strong and collectively diverse. Our final ensemble achieves competitive or superior performance compared to standard baselines such as Deep Ensembles and Random Search on FashionMNIST, CIFAR-10, and CIFAR-100.
Jul 28, 2026cs.LG

Optimization with Dynamic Constraint Learning (DCL)

We propose Dynamic Constraint Learning (DCL), a data-driven framework for constrained optimization when constraint functions are unknown and cannot be queried during optimization. At each iteration, the method learns a local surrogate from nearby data and solves a subproblem within a data-supported trust region. Compared with offline global constraint learning, the approach uses local surrogates that adapt to the data distribution during optimization and can achieve solution quality comparable to that of global models while using simpler local models and smaller optimization subproblems. We demonstrate the performance of DCL on a synthetic test problem and two case studies from the literature.
Jul 24, 2026cs.LG

Optimization of time-consuming experimental conditions using pseudo-experimental data guided by adaptive polynomial regression

Bayesian optimization (BO) is an optimization method that sequentially proposes the next candidate explainable variables for optimizing target variables by balancing exploration and exploitation. BO is often used under a limited evaluation budget, such as hyperparameter tuning of deep learning. Despite its effectiveness, conventional BO may have poor convergence in practical experimental science where each evaluation is often costly and time-consuming. Recently, BO methods have been proposed that accelerate optimization by using pseudo-experimental data that simulate experimental data. However, when only a limited number of experimental data are available, the generated pseudo-experimental data may be of insufficient quality. In this study, we developed PolyBO to improve optimization time by generating high-quality pseudo-experimental data even when the number of trials is limited. PolyBO performs BO efficiently by generating pseudo-experimental data with an adaptively updated versatile parametric model. This low-capacity polynomial regression model is intended to enable efficient BO even with limited experimental data. PolyBO updates the BO surrogate model with a combined dataset consisting of experimental data and pseudo-experimental data and then performs optimization. Using synthetic benchmark functions with diverse landscapes, we found that PolyBO reduced the optimization time by a median of 42%. For a real-world material composition optimization problem, PolyBO reduced the optimization time by a median of 96% compared with conventional methods. Overall, PolyBO achieves efficient optimization in settings where each experiment requires a long time.
Jul 20, 2026cs.NE

Optimizing Sensor Placement for Hydrogen Leak Detection in Enclosed Infrastructure: A Comparative Study Using CFD-informed Genetic Algorithm and DeepSets Neural Surrogate

Hydrogen infrastructure in enclosed environments, such as parking facilities for fuel cell vehicles, presents significant safety challenges due to hydrogen's low ignition energy and wide flammability range. Current monitoring systems are largely reactive, detecting leaks only after hazardous concentrations have formed. This study develops a computational framework for proactive sensor placement optimization by integrating computational fluid dynamics (CFD), genetic algorithm (GA) optimization, and a DeepSets neural surrogate. A CFD database of 180 scenarios was generated for a representative 50 m x 30 m x 3 m garage, covering multiple leak positions, rates (1-150 g/s), and ventilation conditions (ACH = 3-10 per hour). Sensor placement was optimized using a multi-objective GA and compared with uniform, random, and surrogate-assisted approaches. The GA achieved a detection rate of 96.1% within 60 s and reduced blind areas to 0.12%, corresponding to an approximately 5% improvement in composite fitness over a uniform baseline. The DeepSets surrogate reproduced near-optimal configurations with a fitness gap below 0.01 while reducing CFD evaluations by 89% and computational time by two orders of magnitude. Detection performance and spatial coverage remained comparable to the GA, demonstrating that surrogate-assisted optimization can retain solution quality while enabling rapid design iteration. Overall, the results show that CFD-informed optimization improves detection effectiveness and reduces sensor requirements compared to conventional layouts. The proposed framework supports scalable deployment and provides a foundation for integrating optimized sensor networks with digital twin systems for real-time monitoring and risk assessment.
Jul 15, 2026cs.NE

How to Guide LLM Generation: Dual-Surrogate Guided Search for Automated Heuristic Design

Large language models (LLMs) have made automated heuristic design (AHD) increasingly practical by generating executable heuristic code from task descriptions and evaluator feedback. Yet under a limited query and evaluation budget, search efficiency depends critically on a pre-generation decision. Before each LLM query and black-box evaluation, the system must choose which archived heuristics to reuse as parents and which generation operator should transform them. Existing methods typically choose such actions with predefined rules, leaving the expected outcome of each concrete operator-parent action only indirectly modeled. Therefore, we propose \emph{\fullmethod{}} (\method{}), a surrogate-guided action-selection module for operator-parent selection in LLM-based AHD. \method{} guides the LLM code-generation process by scoring pre-generation actions with two complementary surrogates. Specifically, a transition surrogate is proposed to predict the latent distribution of the child representation induced by an operator-parent action, while an instance-conditioned utility surrogate is proposed to estimate the expected performance of sampled child latents. Moreover, we propose an uncertainty-aware acquisition rule that combines predicted utility, utility uncertainty, and transition uncertainty to select the next LLM generation action. Across a diverse heuristic-design suite, \method{} is competitive with strong LLM-AHD baselines, and ablation and action-selection analyses suggest that its behavior goes beyond simple archive ranking or fixed operator preferences.
Jul 15, 2026cs.LG

Microstructure-Conditioned Surrogate Models for Graded Multiscale Optimization of Mycelium Composites

Emerging sustainable materials increasingly rely on engineered hierarchy and microstructure to achieve control of their properties and mechanical behavior. Optimizing these materials with controllable microstructures requires efficient multiscale simulations. Data-driven surrogate models for the microscale can accelerate multiscale simulations, but require large amounts of data even for a fixed microstructure. When a range of microstructures is considered, as is the case in multiscale optimization, even more data is needed to train a surrogate. To overcome this challenge, we condition a hybrid physics-data surrogate on microstructural variables using a hypernetwork. This approach enables accurate predictions of multiscale mechanical behavior for a mycelium-woodchip composite material, even when trained on small datasets. The conditioned surrogate makes multiscale simulations of functionally graded structures tractable, and we validate it against a full FE^2 simulation. We optimize a graded multiscale disk, and reduce the peak stress by 42% compared to one with a random microstructure. Then, we go one step further, conditioning the network directly on manufacturing variables that can have a complex influence on the microstructure. This is a practical route to engineer the microscale for desired macroscale behavior. This contribution highlights the benefits of microarchitectured structures and demonstrates how conditioned surrogate models enable their multiscale optimization, which will accelerate the development and design of future sustainable materials and structures.
Jul 14, 2026cs.LG

Sample Efficient Generative Optimization for Molecular Design

Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly. The practical impact of an optimization method therefore hinges on its sample efficiency: how few evaluations it needs to find strong candidates. We introduce Sample Efficient Generative Optimization (SEGO), a framework for Bayesian optimization on adaptively generated molecules. In SEGO, a probabilistic surrogate model forms a hypothesis about where hits lie in chemical space, a generative model is steered to propose candidates in that region, the most promising candidate is selected via an acquisition function, and the resulting oracle call is used both to sharpen the surrogate and to anchor the generator in real reward. SEGO attains state-of-the-art performance on the practical molecular optimization (PMO) benchmark using only one tenth of the oracle calls consumed by other methods, and on a multiparameter docking task it reaches ten hits in roughly half the oracle calls of existing approaches. These gains move molecular optimization closer to campaigns driven by direct experimental feedback.
Jul 13, 2026cs.LG

Advancing Optimal Subset Oracle via Learning Relaxation of Neural Set Functions

Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supervised settings, where model parameters are optimized through mean-field variational inference. However, these frameworks rely on Monte Carlo sampling to estimate gradients of the evidence lower bound when updating the variational distribution. Repeated sampling across iterations incurs substantial computational overhead, while the resulting stochasticity can destabilize the optimization trajectory. In this work, we reinterpret the evidence lower bound as a continuous relaxation of the set function and learn a surrogate objective that replaces sampling-based ELBO gradient estimation during variational optimization. The learned surrogate provides stable and efficient gradients throughout the continuous domain, thereby reducing computational overhead and accelerating inference. Furthermore, we establish an approximation guarantee for the proposed framework under submodular maximization and characterize its connection to variational free energy. Experiments on a variety of real-world tasks demonstrate consistent improvements over existing baselines.