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This research introduces a two-stage "converge-then-diversify" strategy for multi-objective Bayesian optimization, decoupling the simultaneous pursuit of solution quality and distribution. By prioritizing convergence first before expanding diversity, the method significantly outperforms existing approaches in scenarios with tight evaluation budgets or high-dimensional problems. The findings offer a practical framework for improving sample efficiency in expensive black-box function optimization tasks.
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Converge Then Diversify: Decoupling Convergence and Diversity in Multi-Objective Bayesian Optimisation

arXiv3 min read

arXiv:2609.13396v1 Announce Type: new Abstract: Multi-objective Bayesian optimisation (MOBO) is a sample-efficient approach for optimising expensive black-box functions with multiple objectives. In MOBO, the goal is to adequately approximate the Pareto front; that is, to obtain a high-quality solution set with 1) good convergence (closeness to the Pareto front) and 2) good diversity (spread across the Pareto front). Existing MOBO methods typically aim to accomplish these two tasks simultaneously, i.e., driving the search towards the Pareto front while maintaining a diverse set of nondominated solutions, such that the solutions, ideally, can gradually approach the entire front. When sufficient search budgets are available, this approach is effective. However, considering both convergence and diversity throughout the search is not easy and requires careful design. Under very tight budgets, there may not be enough solutions generated to be able to simultaneously approach the entire Pareto front. To address this issue, this paper proposes a \textit{converge-then-diversify} (CTD) approach that decouples convergence and diversity into two stages. In the first stage, CTD focuses on convergence, aiming to quickly drive the search toward a single point on the Pareto front. In the second stage, CTD focuses on diversity, aiming to spread solutions across the front. We present two simple instantiations of CTD by using widely adopted acquisition functions in the area. Experimental results show that, across all 446 pairwise comparisons, CTD statistically outperforms state-of-the-art methods in 72.9\% of the cases, performs equivalently in 21.1\%, and is statistically worse in only 6.1\%, with the advantage being particularly evident in settings with very tight evaluation budgets or in high-dimensional problems.

Abstract:Multi-objective Bayesian optimisation (MOBO) is a sample-efficient approach for optimising expensive black-box functions with multiple objectives. In MOBO, the goal is to adequately approximate the Pareto front; that is, to obtain a high-quality solution set with 1) good convergence (closeness to the Pareto front) and 2) good diversity (spread across the Pareto front). Existing MOBO methods typically aim to accomplish these two tasks simultaneously, i.e., driving the search towards the Pareto front while maintaining a diverse set of nondominated solutions, such that the solutions, ideally, can gradually approach the entire front. When sufficient search budgets are available, this approach is effective. However, considering both convergence and diversity throughout the search is not easy and requires careful design. Under very tight budgets, there may not be enough solutions generated to be able to simultaneously approach the entire Pareto front. To address this issue, this paper proposes a \textit{converge-then-diversify} (CTD) approach that decouples convergence and diversity into two stages. In the first stage, CTD focuses on convergence, aiming to quickly drive the search toward a single point on the Pareto front. In the second stage, CTD focuses on diversity, aiming to spread solutions across the front. We present two simple instantiations of CTD by using widely adopted acquisition functions in the area. Experimental results show that, across all 446 pairwise comparisons, CTD statistically outperforms state-of-the-art methods in 72.9\% of the cases, performs equivalently in 21.1\%, and is statistically worse in only 6.1\%, with the advantage being particularly evident in settings with very tight evaluation budgets or in high-dimensional problems.

Artificial Intelligence (cs.AI); Machine Learning (stat.ML)

arXiv:2609.13396 [cs.AI]

(or arXiv:2609.13396v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2609.13396 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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