Rethinking Learnability in Offline Data-driven Optimization

Black-Box Optimization (BBO) has found broad applications, but evolutionary algorithms and Bayesian optimization face efficiency challenges as real-world BBO problems grow increasingly complex. Data-driven optimization improves the efficiency of BBO algorithms by learning from data. Offline data-driven optimization seeks high-quality solutions using only a fixed set of previous evaluations, attracting substantial attention because it requires no additional online evaluations. Many offline optimization methods have been proposed, but a fundamental question remains unanswered: what learnability is sufficient for offline optimization? Prior theoretical studies show that Probably Approximately Correct (PAC) learnability is insufficient, as the optimal region may remain poorly learned even when most regions are well learned. In this paper, we propose algorithm-dependent learnability, which requires accuracy only on the optimizer's trajectory. We prove that its value-query form is sufficient for representative discrete settings, including greedy and local search for submodular maximization, while its first-order analogue is sufficient for projected gradient descent on convex minimization. Motivated by this notion, we formalize a trajectory-learning framework comprising trajectory construction, trajectory modeling, and candidate generation, and analyze existing trajectory-based methods under it. We further propose Uncertainty-aware Gradient-guided Trajectory Learning (UGTL), which constructs locally coherent improvement trajectories reflecting plausible search paths, models them with conditional diffusion, and selects a diverse candidate set. On five Design-Bench tasks, UGTL achieves the best aggregate mean rank, $3.1/25$, among 25 methods. Controlled trajectory analyses and cross-architecture replacements confirm that our trajectory construction plays a significant role in the improvement.

GRAPE: Gradient Refinement and Progress-Aware Exploitation for Query-Efficient High-Dimensional Bayesian Optimization

Optimizing expensive, high-dimensional black-box functions remains a central challenge in modern machine learning and scientific discovery. While local Bayesian optimization mitigates the curse of dimensionality, existing techniques often prioritize the probability of descent over the magnitude of progress. This leads to overly conservative steps that yield negligible improvement, wasting queries on directions that are nearly certain to descend but offer little decrease. We introduce Gradient Refinement and Progress-Aware Exploitation (GRAPE), a two-stage framework that first sharpens the local gradient posterior via a closed-form acquisition function, then selects update directions by maximizing the expected decrease conditional on descent. Theoretical analysis proves that this gradient refinement stage monotonically minimizes local uncertainty and that the progress-aware direction converges to true steepest descent as the posterior sharpens. Empirically, GRAPE demonstrates superior query efficiency across high-dimensional tasks: in black-box adversarial attacks, it achieves an average 5.4$\times$ speedup over baselines, and on large language model prompt optimization tasks, it outperforms the second best method by a reduction of 3.8 log-units in the final average regret.

Command-Space Counterfactual Explanations for Pareto-Conditioned Reinforcement Learning

Pareto Conditioned Networks learn multiple multi-objective reinforcement learning behaviours by conditioning a single policy on a desired return command. However, the local mapping from command and state to action remains opaque. We propose command-space counterfactual explanations for PCNs: given a fixed state, original command, and foil action, we search, in a black-box setting, for a minimally changed desired-return command under which the same trained policy would choose the foil. Our contributions are threefold. First, we formulate PCN explanations as return-command interventions, using a return-only PCN variant that avoids the added ambiguity of horizon-conditioning. Second, we adapt adversarial machine learning methods to reinforcement-learning explanations. Third, we introduce a boundary-seeded directional search that improves over purely local optimization in the command-action landscape, resulting in our proposed approach CF-ZOO. The resulting explanations are actionable and intuitively expressed in the user's own preferences: "If your trade-off had shifted slightly towards X, the agent would have chosen Y."

Out-Of-The-Loop Multi-Fidelity Bayesian Optimization

Black-box optimization is a ubiquitous problem in science and engineering, often dealing with expensive objective functions with cheaper lower-fidelity proxies available. Multi-fidelity Bayesian optimization (MF-BO) is a principled approach to this problem, leveraging correlations across different fidelities when querying the objective. However, for many important MF-BO tasks, the true highest-fidelity function is prohibitively expensive to be part of the optimization loop. Nevertheless, practitioners often have gold standard data (observations of the highest-fidelity function) obtained from previous experiments that might provide information for the current task. For instance, in molecular optimization, chemists often pick the top-$k$ candidate molecules using various computer simulations, and later reveal their true objective function values. In this work, we demonstrate the suboptimality of standard MF-BO algorithms in the real-world scenarios above, even under ideal assumptions. Next, we mitigate this problem by incorporating historical high-fidelity data accompanied by task descriptors---which can be explicitly given or extracted from unstructured metadata. We demonstrate the effectiveness of our methods on synthetic functions, as well as real-world problems in chemistry and hyperparameter optimization.

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.

NeurGO: Learning to Generate Elite Candidates for Meta-Black-Box Expensive Optimization

Expensive black-box optimization is ubiquitous in science and engineering, where function evaluations are costly and the evaluation budget is limited. Traditional evolutionary algorithms and Meta-BlackBox Optimization (MetaBBO) approaches typically consume most evaluations on candidate selection, often wasting precious budget on inferior solutions. Although surrogate-assisted evolution and Bayesian optimization aim to reduce evaluations through surrogate models, constructing an accurate global model from limited data remains challenging, and model bias can easily trap the search in local optima. To overcome these limitations, we propose NeurGO, a generative MetaBBO framework that directly synthesizes elite candidates from historical population states. Specifically, we employ an attention-based encoder to capture the population-level search trend and condition a decoder on this representation to generate high-quality candidates, avoiding the expensive evaluation of large offspring pools. We then design a quality-diversity loss to maintain solution quality and population diversity throughout the search. Through extensive benchmarking on CEC 2008 and the COCO BBOB test suites, our method achieves better optimization performance under the same evaluation budget and exhibits faster convergence.

Unsupervised Multi-kernel Learning for Automated Algorithm Selection

Automated algorithm selection in black-box optimization typically relies on supervised models that map landscape features to algorithm performance labels. Such models are costly to train, benchmark-dependent, and often fail to generalize to unseen problem classes. We study an unsupervised alternative: multi-kernel clustering over heterogeneous landscape representations, in which problem instances are grouped without using performance labels in the clustering stage, and the resulting clusters are mapped post hoc to solver recommendations through a strictly separated three-stage evaluation protocol. Drawing on two decades of advances in multiple kernel learning, we adopt a multi-kernel k-means formulation that jointly learns cluster assignments and kernel weights over four heterogeneous landscape views: ELA, DeepELA, DoE2Vec, and TransOptAS. On affine BBOB-derived selector tasks for Differential Evolution (DE) and Particle Swarm Optimization (PSO) at a fixed evaluation budget, we report mean plus or minus standard deviation selector profiles over 50 independent random seeds for stochastic configurations. Multi-kernel clustering obtains the strongest mean profile on the DE portfolio and remains competitive with, and nominally ahead of, the leading baselines on the more compressed PSO portfolio, where differences among the best methods are small relative to stochastic variation. In representative median-seed runs used for visualization, the learned kernel weights retain ELA and TransOptAS while assigning zero weight to DeepELA and DoE2Vec, providing a task-specific interpretation of which representations are retained by the multi-kernel model for selector-oriented grouping.

Feature-Guided Diffusion for Non-Differentiable Inverse Rendering

Inverse rendering is traditionally solved via differentiable renderers and gradient descent, which requires substantial problem-specific engineering and is prone to getting stuck in local minima due to ambiguities. Derivative-free approaches alleviate engineering requirements, but often heavily depend on a good problem initialization. In this work, we propose Feature-Informed Diffusion Evolution (FIDE), a fully black-box framework that requires no gradients or specific initialization: the renderer is treated as an opaque function whose only requirement is to produce images. Our key insight is feature guiding: rather than reducing each candidate rendering to a scalar loss value, we use a Vision Transformer (ViT) to extract dense visual features from it. We subsequently use these features to train a diffusion-based candidate proposal model, allowing the network to use visual cues to predict parameters that would match the target image. The candidate solutions proposed by this diffusion model are then refined in a closed loop with a CMA evolution strategy, continuously narrowing the proposal region as optimization progresses. We validate across diverse inverse problems from path tracing, vector splines, Voronoi shaders, and robotics, and demonstrate that feature-guiding substantially improves convergence over scalar-loss baselines and reliably escapes local minima where gradient-based methods stall.

Lighthouse RL: Sample-Efficient Circuit Optimization via Strategic Reset Points

In this paper, we introduce Lighthouse RL, a sample-efficient reinforcement learning (RL) approach for analog circuit sizing. Traditional methods lack generalization across different performance targets, while standard RL approaches waste resources exploring unpromising regions. Our method addresses these inefficiencies through a strategic reset strategy that initializes episodes from high-performing configurations discovered during training, called "lighthouses". These states, which are closer to the target objectives, guide exploration toward promising regions. When compared to RL and Bayesian optimization methods from the literature, we demonstrate the effectiveness of our approach on a 2D benchmark problem and on two analog circuits, showing significant improvements in sample efficiency (up to 1.72x faster), optimization performance (100% vs. 0-87% success rate), generalization (75% vs. 0-50% extrapolation success), and objective maximization. This efficiency is particularly valuable for computationally expensive black-box optimization problems, and our reset strategy can be used as a plug-and-play enhancement for any RL-based optimization approach.

Maximally Robust Satisficing Bayesian Optimization

Many design tasks can be cast as black-box function optimization, enabling use of Bayesian optimization to find an ideal design with minimal number of trials. However, often we do not actually need the optimum but instead a sufficiently good solution is enough, for instance a material that is durable enough for its intended use. In most cases there are multiple satisfactory solutions, forming a superlevel set of the function, raising a key question of which one to prefer. We answer this by explaining why robustness to input perturbations that may occur when the solution is deployed is a good criterion and by introduce a Bayesian optimization method that efficiently finds satisficing solutions that are robust to maximally large perturbations. In contrast to previous works, we assume the inputs can be accurately controlled during optimization, but will be perturbed after the deployment.

Generative Refinement for Low-Budget Black-Box Optimization

Black-box optimization is a fundamental science and engineering tool that makes it possible to optimize objectives without gradient information. Unfortunately, as it often requires many function evaluations, it can be challenging when each one is costly. This is especially true when the evaluation function is noisy or failure-prone, and when high-performing solutions are confined to thin, curved, or disconnected regions of the search space. Existing methods leveraging generative models to navigate these subspaces are built to sample from reward-aligned distributions. As a result, they require a large number of evaluations to align their sampler effectively, making them impractical in low-budget settings. We propose SPARROW, an algorithm that completely decouples the generative prior from the reward signal. SPARROW can use any sampler with a known corruption process and trained on unevaluated data, as a fixed, structured proposal operator. Optimization proceeds by rank-based guidance over an archive of evaluated candidates. SPARROW can navigate complex geometries, handle unreliable reward signals, and perform effective optimization under very low evaluation budgets. We provide asymptotic convergence guarantees over the sampler support and demonstrate strong empirical performance on problems with unreliable rewards and geometrically complex landscapes.

BayesEvolve: Explicit Belief States for Autonomous Scientific Discovery

Autonomous scientific discovery systems increasingly use large language models (LLMs) to propose new hypotheses, but many such systems condition primarily on experimental memory: archives of high-scoring candidates or heuristic summaries of recent trials. We argue that discovery agents should instead maintain explicit, uncertainty-aware beliefs about hypothesis quality. We introduce BayesEvolve, a belief-guided discovery framework that converts experimental evidence into a predictive belief state and uses this belief to guide future experimentation. As a controlled testbed for belief-guided discovery, we evaluate BayesEvolve on shifted BBOB-style black-box optimization tasks, leaving program and laboratory discovery domains to future work. BayesEvolve improves sample efficiency over memory- and archive-guided LLM baselines under a fixed evaluation budget. We further show that the belief state is predictive on held-out candidate pools, that controlled decision-rule ablations favor belief-guided selection with an annealed uncertainty bonus, and that BayesEvolve exhibits productive late-stage concentration rather than unfocused exploration.

Bridging Spherical Black-Box Optimizers

When gradient information is unavailable, black-box optimization (BBO) methods provide a practical alternative. While Evolution Strategies (ES), Consensus-Based Optimization (CBO), Optimization via Integration (OVI), and related methods have each been studied independently, their connections remain underexplored. We unify these approaches within a common theoretical framework, revealing that they differ primarily in two design choices: fitness aggregation (controlling sharpness preference) and consensus scope (controlling modality). Leveraging these insights, we introduce hybrid optimizers that interpolate between existing methods. Our ES-OVI hybrid allows explicit control over the preference for flat minima, enabling a trade-off between performance and robustness in continuous control tasks. Our CBO-OVI hybrids combine the higher-dimensional efficiency of parametric methods with the multimodal capabilities of particle-based approaches, achieving competitive results on language model merging under limited evaluation budgets. We validate our methods on standard BBO benchmarks and higher-dimensional locomotion tasks, demonstrating that the hybrid methods can outperform their constituent algorithms.

\chisao{}: A GPU-Native Parallel Optimizer for Multimodal Black-Box Functions via Convergence-Anticonvergence Oscillation

Finding all modes of a multimodal black-box function is a fundamental challenge in optimization, Bayesian inference, and scientific computing. Existing approaches -- basin-hopping, CMA-ES, multistart gradient descent -- operate sequentially and cannot exploit the massive parallelism of modern GPU hardware. We introduce \chisao{} (\textbf{C}onvergence-\textbf{H}alt-\textbf{I}nvert-\textbf{S}tick-\textbf{A}nd-\textbf{O}scillate), a GPU-native population optimizer that runs an entire sample batch simultaneously and exploits a deliberate convergence-anticonvergence oscillation cycle to escape local traps while freezing confirmed modes. The structural move is asymmetric: samples that reach true peaks are frozen (``stuck'') and preserved, while the rest keep exploring via momentum-based anti-convergence and stochastically smoothed gradients. Adaptive reseeding via two complementary strategies (Repulse Monkey and Golden Rooster) maintains population diversity throughout. On all 42 functions of the Simon Fraser University optimization benchmark suite across dimensions $d \in \{2, 4, 8, 16, 32, 64\}$, \chisao{} achieves \textbf{100\%} mode recovery where all CPU baselines collapse at $d \geq 8$ on the hardest multimodal functions, at up to \textbf{$34\times$} speedup over basin-hopping on functions where all methods succeed (Michalewicz $d=64$) and up to \textbf{$39\times$} on unimodal functions (Rotated Hyper-Ellipsoid $d=64$, pure GPU dividend). All benchmarks evaluate the objective by value alone -- gradients come from finite differences -- so the reported speedups are a derivative-free worst case. Under substantial likelihood noise ($σ_{\mathrm{noise}}$ up to 1.0), mode detection remains 100\% reliable. The algorithm is available as a standalone open-source Python package on PyPI.

Stage-dependent integer-binary encoding in factorization-machine black-box optimization

Black-box optimization (BBO) deals with problems where objective functions lack explicit analytical forms and are expensive to evaluate. Factorization machine with quadratic-optimization annealing (FMQA) constructs a surrogate model using a factorization machine (FM) and optimizes it with an Ising machine. Conventional FMQA applies a single integer-binary encoding throughout the optimization process, although the encoding best suited to surrogate learning may differ from the one best suited to Ising-machine solution search. We propose a stage-dependent FMQA framework and derive conversion formulas between one-hot and domain-wall QUBO matrices that preserve the surrogate objective over feasible integer states up to an additive constant. We evaluate the OhDw variant, which employs one-hot encoding for learning and domain-wall encoding for search, on the Rastrigin function with input dimensions N = 2 and 5 and discretization levels q = 61 and 301. Across all conditions, the dominant factor governing optimization performance is the encoding used in the learning stage, with one-hot encoding consistently yielding lower residual errors than domain-wall or binary encoding. The additional benefit of switching to domain-wall encoding for solution search is condition-dependent. For N = 5 and q = 301, OhDw achieves a lower residual error and solutions closer to the global optimum than one-hot-only FMQA, whereas for N = 5 and q = 61 the latter achieves a lower residual error. These results indicate that one-hot encoding in the learning stage is the primary performance driver and that stage-dependent encoding can provide further improvement under finer discretization.

Beyond IGO-Flow: Toward Convergence Analysis of IGO in Continuous Spaces

Information-Geometric Optimization (IGO) provides a unified framework for black-box optimization by interpreting the adaptation of a search distribution as a natural gradient update. Despite its conceptual importance, the convergence theory of IGO remains limited: most existing results concern continuous-time idealizations such as the IGO flow, rather than discrete-time updates with non-infinitesimal learning rates. In this paper, we study discrete-time IGO in continuous spaces, formulated as natural gradient updates in the expectation-parameter coordinates of an exponential family. In particular, we analyze IGO over the multivariate Gaussian family on strongly convex quadratic objective functions. Our analysis covers a setting that simultaneously incorporates full covariance adaptation, a fixed positive learning rate, and quantile-based weights. In this setting, we prove that the covariance matrix converges to the zero matrix. We further show that the mean vector converges to the global optimum, provided that the condition number of the appropriately scaled covariance matrix is bounded at sufficiently frequent iterations. These results advance the convergence theory of IGO and help bridge the gap between the mathematical theory of IGO and practical covariance-adaptive search methods such as CMA-ES.

Zero-Inflated Gaussian Distributions Enable Parameter-Space Sparsity in Estimation-of-Distribution Algorithms

Estimation-of-distribution algorithms (EDAs) are a powerful class of evolutionary methods for black-box optimization, especially when little is known about the structure of the objective. Whereas classical evolutionary algorithms rely on hand-designed mutation and crossover operators, hard to devise for unknown problem structures, and a source of bias, EDAs sidestep operator design entirely: they fit a probability distribution to the best individuals and sample the next generation from it. EDAs are well established on continuous parameter spaces, but they have not previously been generalized to sparse ones, in which most coefficients of a good solution are exactly zero. Existing sparse black-box optimizers therefore reintroduce exactly what EDAs were designed to avoid: hand-crafted sparsity operators, bi-level schemes alternating between support set and active values, zeroing thresholds, and other baked-in assumptions. We close this gap by proposing multivariate zero-inflated Gaussian (ZIG) distributions as EDA sampling laws. A latent Gaussian model with separate indicator and value dimensions represents sparsity patterns, correlations among active parameters, and the interactions between the two, so sparsity patterns and active values are optimized jointly, hierarchy-free. We show that the latent parameters of this model are identifiable from observed samples, unlike in the missing-data settings where related constructions originate, and introduce practical amortized inversion-based estimators for them. The estimators accurately recover latent correlation structures, and on the Lunar Lander benchmark the resulting ZIG-EDA converges faster and reaches higher final returns than a dense Gaussian EDA, a hand-crafted sparse evolutionary algorithm, and an ad-hoc sparse EDA, while finding controllers with only a small fraction of parameters active.

WMLLM: Self-Evolving Optimization Agents via Predict-Then-Act World Modeling

Black-box optimization problems remain challenging because of large, weakly structured, and high-dimensional search spaces. Existing methods often suffer from poor sample efficiency because they rely on direct candidate generation or trial-and-error refinement. A natural way to improve search efficiency is to use world modeling, which can help identify promising optimization directions before costly evaluation. Large language models can predict the outcomes of these candidates with nontrivial accuracy because of their implicit knowledge. Motivated by this observation, we propose WMLLM, a self-evolving optimization-agent framework based on predict-then-act world modeling. The agent first predicts promising directions and then acts to generate candidates. Combined with agentic multi-turn refinement, population-based search, and reinforcement learning, WMLLM refines both its implicit world model and its optimization strategy during search. Experiments on black-box optimization tasks, especially multi-objective molecular optimization, show that WMLLM improves sample efficiency and final optimization performance. On the multi-objective molecular optimization benchmark, WMLLM achieves state-of-the-art results under a limited evaluation budget.

Beyond Numerical Features: CNN-Driven Algorithm Selection via Contour Plots for Continuous Black-Box Optimization

The present paper introduces a new representation-driven approach to per-instance algorithm selection, applied to black-box optimization, for automatically choosing the most promising solver from a fixed portfolio. Prior work in continuous optimization largely relies on numerical descriptors, including Exploratory Landscape Analysis features and learned embeddings such as Deep-ELA. This work studies a complementary representation: contour-map visualizations of probed landscapes. A CNN regressor takes multiple instance-specific contour views (stacked or encoded per view and aggregated) and predicts per-solver performance, enabling selection by the predicted best value. On the standard BBOB 2009 single-objective protocol, the resulting selectors significantly outperform the single best solver (SBS) and are competitive with feature-based baselines. A subsequent bi-objective evaluation under the DeepELA setting further indicates that the same image-based principle can be competitive when using windowed contour views. Overall, the results suggest that simple vision models can exploit spatial structure in probed landscapes for algorithm selection without handcrafted ELA features.

On the Influence of the Feature Computation Budget on Per-Instance Algorithm Selection for Black-Box Optimization

Per-instance algorithm selection (PIAS) takes advantage of complementarity between a set of algorithms by deciding which algorithm to run on a given instance. This decision is based on features of the instances, which, in the context of black-box optimization (BBO), require a part of the optimization budget to be computed. This raises two questions: (a) from which fraction of the budget spent on feature computation does PIAS become worth it for BBO, and (b) which fraction of the budget optimizes the tradeoff between feature accuracy and PIAS performance. To this end, we perform a broad study where PIAS with varying sampling budgets for feature computation is compared to the single best algorithm on a broad range of algorithm selection scenarios. These scenarios consist of two portfolio sizes, three problem sets, 4 dimensionalities, and 10 target budgets. We find that PIAS is viable for the majority of tested scenarios, even when as much as a quarter of the total budget is spent on feature computation. The tradeoff for the fraction of the budget spent on feature computation to maximize the benefit of PIAS is highly dependent on the specific AS scenario. Further, on average 20 percent of PIAS loss to the virtual best solver is explained by the budget spent on feature computation, highlighting the importance of properly accounting for the feature budget.

Improving FMQA via Initial Training Data Design Considering Marginal Bit Coverage in One-Hot Encoding

Factorization machine with quadratic-optimization annealing (FMQA) is a black-box optimization method that combines a factorization machine (FM) surrogate with QUBO-based search by an Ising machine. When FMQA is applied to integer or discretized continuous variables via one-hot encoding, uniform random initial sampling can leave many binary variables never active in the initial training data, and the corresponding FM parameters receive no direct gradient updates from the observed responses. We address this by designing the initial training data to achieve complete marginal bit coverage, namely, ensuring that every binary variable obtained by one-hot encoding takes the value one at least once. We use two space-filling sampling methods, Latin hypercube sampling (LHS) and the Sobol' sequence, yielding LHS-FMQA and Sobol'-FMQA. On the human-powered aircraft wing-shape optimization benchmark with 17 and 32 design variables, both proposed methods achieved numerically higher mean final cruising speeds than the baseline FMQA, with the advantage more pronounced on the 32-variable problem.

Black-box optimization of noisy functions with unknown smoothness

We study the problem of black-box optimization of a function f of any dimension, given function evaluations perturbed by noise. The function is assumed to be locally smooth around one of its global optima, but this smoothness is unknown. Our contribution is an adaptive optimization algorithm, POO or parallel optimistic optimization, that is able to deal with this setting. POO performs almost as well as the best known algorithms requiring the knowledge of the smoothness. Furthermore, POO works for a larger class of functions than what was previously considered, especially for functions that are difficult to optimize, in a very precise sense. We provide a finite-time analysis of POO's performance, which shows that its error after n evaluations is at most a factor of sqrt(ln n) away from the error of the best known optimization algorithms using the knowledge of the smoothness.