Organizations: The University of Fukuchiyama, Fukuchiyama, Kyoto, Japan
Abstract
Local Optima Networks (LONs) represent the global structure of search spaces as graphs, but their construction requires iterative execution of a search algorithm to find local optima and approximate transitions between Basins of Attraction (BoAs). In continuous optimization, this high computational cost prevents systematic investigation of the relationship between LON features and evolutionary algorithm performance. To address this issue, we propose an alternative definition of BoAs for Max-Set of Gaussians (MSG) landscapes with explicitly tunable multimodality. This bypasses search-based BoA identification, enabling low-cost LON construction. Moreover, we leverage Novelty Search (NS) to explore the parameter space of the MSG landscape generator, producing instances with diverse graph topologies. Our experiments show that the proposed BoAs closely align with gradient-based BoAs, and that NS successfully generates instances with varied search difficulty and connectivity patterns among optima. Finally, over the instances generated by NS, we predict the success rate of two well-established evolutionary algorithms from LON features. While our LON construction is specific to MSG landscapes, the proposed framework provides a dataset that serves as a foundation for landscape-aware optimization.
Landscape feature representations play a central role in automated algorithm selection and meta-learning for black-box optimization, yet little is known about how different representations agree (or disagree) in the structures they impose on problem spaces. This paper presents a systematic unsupervised evaluation of four state-of-the-art representations (ELA, DeepELA, TransOptAS, and DoE2Vec) using a diverse set of affine combinations of BBOB functions (MA-BBOB). By applying extensive clustering analyses, coverage-based stability measures, and cross-representation similarity assessments, we show that each representation organizes the same problems in markedly different ways: ELA and TransOptAS form compact geometric structures, DeepELA provides a balanced intermediate view, and DoE2Vec achieves strong semantic alignment but with substantial fragmentation. Our results reveal that no single representation dominates; rather, they capture complementary aspects of the underlying landscapes. These findings highlight the importance of multi-view analyses for understanding representation behavior and offer guidance on selecting or combining representations in downstream meta-learning and algorithm selection tasks. In addition, across two different algorithm families (Differential Evolution and Particle Swarm Optimization), we show that landscape representations face an inherent trade-off in how well they align structural landscape descriptions with observed performance, indicating that no single representation can fully capture algorithm performance.
Sara Gjorgjieva, Eva Tuba, Barbara Koroušić Seljak +2
Novelty search (NS) aims to uncover diverse system behaviors through simulation or experiment without requiring a pre-specified scalar objective. This capability is especially relevant to modern discovery problems in chemistry, materials science, and molecular design, where researchers often seek broad coverage of attainable property space rather than a single optimum and where each evaluation may require a costly computation or experiment. For such expensive black-box settings, we propose BEACON, a sample-efficient NS strategy inspired by Bayesian optimization principles. BEACON models the input-to-outcome mapping using multi-output Gaussian processes and selects new inputs by scoring how far plausible posterior outcomes lie from a denoised archive of previously observed outcomes. This gives a distance-based novelty acquisition that accounts for predictive uncertainty and observational noise while operating directly in continuous outcome space, rather than requiring direct optimization over a discretized partition of behaviors. By leveraging efficient posterior sampling together with scalable high-dimensional Gaussian process models, the proposed framework can be extended to settings with large data sets and high-dimensional design variables. We demonstrate BEACON on established benchmark problems together with real-world case studies in materials and molecular discovery. Across these settings, BEACON consistently discovers broader sets of distinct behaviors than several competing baselines under limited evaluation budgets.
Wei-Ting Tang, Ankush Chakrabarty, Joel A. Paulson
Optimization benchmarks play a fundamental role in assessing algorithm performance; however, existing artificial benchmarks often fail to capture the diversity and irregularity of real-world problem structures, while benchmarks derived from real-world problems are costly and difficult to construct. To address these challenges, we propose an evolutionary automatic benchmark generation framework that leverages a large language model (LLM) as a generative operator, termed the LLM-driven evolutionary benchmark generator (LLM-EBG). In this framework, the LLM serves as an evolutionary operator that generates and evolves benchmark problems within a flexible, expressive representation space. As a case study, we generate unconstrained single-objective continuous minimization problems represented as mathematical expressions designed to induce significant performance differences between a genetic algorithm (GA) and differential evolution (DE). Experimental results show that LLM-EBG successfully produces benchmark problems in which the designated target algorithm consistently outperforms the comparative algorithm in more than 80% of trials. Furthermore, exploratory landscape analysis reveals that benchmarks favoring GA are highly sensitive to variable scaling, demonstrating that the proposed framework can generate problems with distinct geometric characteristics that reflect the intrinsic search behaviors of different optimization algorithms.