An official website of the United States government
Optimal design under uncertainty remains a fundamental challenge in advancing reliable, next-generation process systems. Robust optimization (RO) offers a principled approach by safeguarding against worst-case scenarios across a range of uncertain parameters. However, traditional RO methods typically require known problem structure, which limits their applicability to high-fidelity simulation environments. To overcome these limitations, recent work has explored robust Bayesian optimization (RBO) as a flexible alternative that can accommodate expensive, black-box objectives. Existing RBO methods, however, generally ignore available structural information and struggle to scale to high-dimensional settings. In this work, we introduce BONSAI (Bayesian Optimization of Network Systems under uncertAInty), a new RBO framework that leverages partial structural knowledge commonly available in simulation-based models. Instead of treating the objective as a monolithic black box, BONSAI represents it as a directed graph of interconnected white- and black-box components, allowing the algorithm to utilize intermediate information within the optimization process. We further propose a scalable Thompson sampling-based acquisition function tailored to the structured RO setting, which can be efficiently optimized using gradient-based methods. We evaluate BONSAI across a diverse set of synthetic and real-world case studies, including applications in process systems engineering. Compared to existing simulation-based RO algorithms, BONSAI consistently delivers more sample-efficient and higher-quality robust solutions, highlighting its practical advantages for uncertainty-aware design in complex engineering systems.
more »
« less
Quantile Stein Variational Gradient Descent for Batch Bayesian Optimization
Batch Bayesian optimization has been shown to be an efficient and successful approach for black-box function optimization, especially when the evaluation of cost function is highly expensive but can be efficiently parallelized. In this paper, we introduce a novel variational framework for batch query optimization, based on the argument that the query batch should be selected to have both high diversity and good worst case performance. This motivates us to introduce a variational objective that combines a quantile-based risk measure (for worst case performance) and entropy regularization (for enforcing diversity). We derive a gradient-based particle-based algorithm for solving our quantile-based variational objective, which generalizes Stein variational gradient descent (SVGD). We evaluate our method on a number of real-world applications and show that it consistently outperforms other recent state-of-the-art batch Bayesian optimization methods. Extensive experimental results indicate that our method achieves better or comparable performance, compared to the existing methods.
more »
« less
- Award ID(s):
- 1846421
- PAR ID:
- 10172991
- Date Published:
- Journal Name:
- international conference on machine learning
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Diversification has been shown to be a powerful mechanism for learning robust models in non- convex settings. A notable example is learning mixture models, in which enforcing diversity between the different mixture components allows us to prevent the model collapsing phenomenon and capture more patterns from the observed data. In this work, we present a variational approach for diversity-promoting learning, which leverages the entropy functional as a natural mechanism for enforcing diversity. We develop a simple and efficient functional gradient-based algorithm for optimizing the variational objective function, which provides a significant generalization of Stein variational gradient descent (SVGD). We test our method on various challenging real world problems, including deep embedded clustering and deep anomaly detection. Empirical results show that our method provides an effective mechanism for diversity-promoting learning, achieving substantial improvement over existing methods.more » « less
-
We introduce a generic scheme to solve nonconvex optimization problems using gradient-based algorithms originally designed for minimizing convex functions. Even though these methods may originally require convexity to operate, the proposed approach allows one to use them without assuming any knowledge about the convexity of the objective. In general, the scheme is guaranteed to produce a stationary point with a worst-case efficiency typical of first-order methods, and when the objective turns out to be convex, it automatically accelerates in the sense of Nesterov and achieves near-optimal convergence rate in function values. We conclude the paper by showing promising experimental results obtained by applying our approach to incremental algorithms such as SVRG and SAGA for sparse matrix factorization and for learning neural networksmore » « less
-
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.more » « less
-
We study the problem of finding an 𝜀-first-order stationary point (FOSP) of a smooth function, given access only to gradient information. The best-known gradient query complexity for this task, assuming both the gradient and Hessian of the objective function are Lipschitz continuous, is O(𝜀−7/4). In this work, we propose a method with a gradient complexity of O(𝑑1/4𝜀−13/8), where 𝑑 is the problem dimension, leading to an improved complexity when 𝑑 = O(𝜀−1/2). To achieve this result, we design an optimization algorithm that, underneath, involves solving two online learning problems. Specifically, we first reformulate the task of finding a stationary point for a nonconvex problem as minimizing the regret in an online convex optimization problem, where the loss is determined by the gradient of the objective function. Then, we introduce a novel optimistic quasi-Newton method to solve this online learning problem, with the Hessian approximation update itself framed as an online learning problem in the space of matrices. Beyond improving the complexity bound for achieving an 𝜀-FOSP using a gradient oracle, our result provides the first guarantee suggesting that quasi-Newton methods can potentially outperform gradient descent-type methods in nonconvex settings.more » « less
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Conference Paper:
- The DOI is not currently available.
