skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


Title: BINOCULARS for efficient, nonmyopic sequential experimental design
Finite-horizon sequential experimental design (SED) arises naturally in many contexts, including hyperparameter tuning in machine learning among more traditional settings. Computing the optimal policy for such problems requires solving Bellman equations, which are generally intractable. Most existing work resorts to severely myopic approximations by limiting the decision horizon to only a single time-step, which can underweight exploration in favor of exploitation. We present BINOCULARS: Batch-Informed NOnmyopic Choices, Using Long-horizons for Adaptive, Rapid SED, a general framework for deriving efficient, nonmyopic approximations to the optimal experimental policy. Our key idea is simple and surprisingly effective: we first compute a one-step optimal batch of experiments, then select a single point from this batch to evaluate. We realize BINOCULARS for Bayesian optimization and Bayesian quadrature -- two notable example problems with radically different objectives -- and demonstrate that BINOCULARS significantly outperforms significantly outperforms myopic alternatives in real-world scenarios.  more » « less
Award ID(s):
1940224 1845434
PAR ID:
10182850
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Proceedings of the 37th International Conference on Machine Learning
Page Range / eLocation ID:
3134 - 3143
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; ; ; ; ; (, Advances in neural information processing systems)
    null (Ed.)
    Bayesian optimization is a sequential decision making framework for optimizing expensive-to-evaluate black-box functions. Computing a full lookahead policy amounts to solving a highly intractable stochastic dynamic program. Myopic approaches, such as expected improvement, are often adopted in practice, but they ignore the long-term impact of the immediate decision. Existing nonmyopic approaches are mostly heuristic and/or computationally expensive. In this paper, we provide the first efficient implementation of general multi-step lookahead Bayesian optimization, formulated as a sequence of nested optimization problems within a multi-step scenario tree. Instead of solving these problems in a nested way, we equivalently optimize all decision variables in the full tree jointly, in a "one-shot" fashion. Combining this with an efficient method for implementing multi-step Gaussian process "fantasization," we demonstrate that multi-step expected improvement is computationally tractable and exhibits performance superior to existing methods on a wide range of benchmarks. 
    more » « less
  2. ; ; (, Advances in Neural Information Processing Systems)
    We study a special paradigm of active learning, called cost effective active search, where the goal is to find a given number of positive points from a large unlabeled pool with minimum labeling cost. Most existing methods solve this problem heuristically, and few theoretical results have been established. We adopt a principled Bayesian approach for the first time. We first derive the Bayesian optimal policy and establish a strong hardness result: the optimal policy is hard to approximate, with the best-possible approximation ratio lower bounded by Ω(n^0.16). We then propose an efficient and nonmyopic policy using the negative Poisson binomial distribution. We propose simple and fast approximations for computing its expectation, which serves as an essential role in our proposed policy. We conduct comprehensive experiments on various domains such as drug and materials discovery, and demonstrate that our proposed search procedure is superior to the widely used greedy baseline. 
    more » « less
  3. ; (, First Exploration in AI Today Workshop at ICML (EXAIT at ICML 2025))
    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. 
    more » « less
  4. ; (, Proceedings of The 26th International Conference on Artificial Intelligence and Statistics)
    Active search is a setting in adaptive experimental design where we aim to uncover members of rare, valuable class(es) subject to a budget constraint. An important consideration in this problem is diversity among the discovered targets – in many applications, diverse discoveries offer more insight and may be preferable in downstream tasks. However, most existing active search policies either assume that all targets belong to a common positive class or encourage diversity via simple heuristics. We present a novel formulation of active search with multiple target classes, characterized by a utility function chosen from a flexible family whose members encourage diversity among discoveries via a diminishing returns mechanism. We then study this problem under the Bayesian lens and prove a hardness result for approximating the optimal policy for arbitrary positive, increasing, and concave utility functions. Finally, we design an efficient, nonmyopic approximation to the optimal policy for this class of utilities and demonstrate its superior empirical performance in a variety of experimental settings, including drug discovery. 
    more » « less
  5. ; ; ; (, ACM Transactions on Modeling and Performance Evaluation of Computing Systems)
    We study optimal pricing in a single server queue when the customers valuation of service depends on their waiting time. In particular, we consider a very general model, where the customer valuations are random and are sampled from a distribution that depends on the queue length. The goal of the service provider is to set dynamic state dependent prices in order to maximize its revenue, while also managing congestion. We model the problem as a Markov decision process and present structural results on the optimal policy. We also present an algorithm to find an approximate optimal policy. We further present a myopic policy that is easy to evaluate and present bounds on its performance. We finally illustrate the quality of our approximate solution and the myopic solution using numerical simulations. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email