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Bayesian optimization (BO) is a powerful paradigm for optimizing expensive black-box functions. Traditional BO methods typically rely on separate hand-crafted acquisition functions and surrogate models for the underlying function, and often operate in a myopic manner. In this paper, we propose a novel direct regret optimization approach that jointly learns the optimal model and non-myopic acquisition by distilling from a set of candidate models and acquisitions, and explicitly targets minimizing the multi-step regret. Our framework leverages an ensemble of Gaussian Processes (GPs) with varying hyperparameters to generate simulated BO trajectories, each guided by an acquisition function chosen from a pool of conventional choices, until a Bayesian early stop criterion is met. These simulated trajectories, capturing multi-step exploration strategies, are used to train an end-to-end decision transformer that directly learns to select next query points aimed at improving the ultimate objective. We further adopt a dense training–sparse learning paradigm: The decision transformer is trained offline with abundant simulated data sampled from ensemble GPs and acquisitions, while a limited number of real evaluations refine the GPs online. Experimental results on synthetic and real-world benchmarks suggest that our method consistently outperforms BO baselines, achieving lower simple regret and demonstrating more robust exploration in high-dimensional or noisy settings.
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This content will become publicly available on December 9, 2025
Approximation-Aware Bayesian Optimization
High-dimensional Bayesian optimization (BO) tasks such as molecular design often require > 10,000 function evaluations before obtaining meaningful results. While methods like sparse variational Gaussian processes (SVGPs) reduce computational requirements in these settings, the underlying approximations result in suboptimal data acquisitions that slow the progress of optimization. In this paper we modify SVGPs to better align with the goals of BO: targeting informed data acquisition rather than global posterior fidelity. Using the framework of utility-calibrated variational inference, we unify GP approximation and data acquisition into a joint optimization problem, thereby ensuring optimal decisions under a limited computational budget. Our approach can be used with any decision-theoretic acquisition function and is compatible with trust region methods like TuRBO. We derive efficient joint objectives for the expected improvement and knowledge gradient acquisition functions in both the standard and batch BO settings. Our approach outperforms standard SVGPs on high-dimensional benchmark tasks in control and molecular design.
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- Award ID(s):
- 2145644
- PAR ID:
- 10544962
- Publisher / Repository:
- Neural Information Processing Systems (NeurIPS 2024)
- Date Published:
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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