None to Optima in Few Shots: Bayesian Optimization with MDP Priors

ICLR 2026 Conference Submission9116 Authors

Keywords: few-shot Bayesian optimization, MDP prior, model agnostic meta-learning, prior-fitted neural networks, drug discovery

TL;DR: ProfBO leverages MDP priors and meta-learning to optimize black-box functions with few shots, and it works well on real-world drug disocovery benchmarks.

Abstract: Bayesian Optimization (BO) is an efficient tool for optimizing black-box functions, but its theoretical guarantees typically hold in the asymptotic regime. In many critical real-world applications such as drug discovery or materials design, where each evaluation can be very costly and time-consuming, BO becomes impractical for many evaluations. In this paper, we introduce the Procedure-inFormed BO (ProfBO) algorithm, which solves black-box optimization with remarkably few function evaluations. At the heart of our algorithmic design are Markov Decision Process (MDP) priors that model optimization trajectories from related source tasks, thereby capturing procedural knowledge on efficient optimization. We embed these MDP priors into a prior-fitted neural network and employ model-agnostic meta-learning for fast adaptation to new target tasks. Experiments on real-world Covid and Cancer benchmarks and hyperparameter tuning tasks demonstrate that ProfBO consistently outperforms state-of-the-art methods by achieving high-quality solutions with significantly fewer evaluations, making it ready for practical deployment.

Primary Area: optimization

Submission Number: 9116