An official website of the United States government
Abstract Bayesian optimization (BO) is an indispensable tool to optimize objective functions that either do not have known functional forms or are expensive to evaluate. Currently, optimal experimental design is always conducted within the workflow of BO leading to more efficient exploration of the design space compared to traditional strategies. This can have a significant impact on modern scientific discovery, in particular autonomous materials discovery, which can be viewed as an optimization problem aimed at looking for the maximum (or minimum) point for the desired materials properties. The performance of BO-based experimental design depends not only on the adopted acquisition function but also on the surrogate models that help to approximate underlying objective functions. In this paper, we propose a fully autonomous experimental design framework that uses more adaptive and flexible Bayesian surrogate models in a BO procedure, namely Bayesian multivariate adaptive regression splines and Bayesian additive regression trees. They can overcome the weaknesses of widely used Gaussian process-based methods when faced with relatively high-dimensional design space or non-smooth patterns of objective functions. Both simulation studies and real-world materials science case studies demonstrate their enhanced search efficiency and robustness.
more »
« less
How Diverse Initial Samples Help and Hurt Bayesian Optimizers
Abstract Design researchers have struggled to produce quantitative predictions for exactly why and when diversity might help or hinder design search efforts. This paper addresses that problem by studying one ubiquitously used search strategy—Bayesian optimization (BO)—on a 2D test problem with modifiable convexity and difficulty. Specifically, we test how providing diverse versus non-diverse initial samples to BO affects its performance during search and introduce a fast ranked-determinantal point process method for computing diverse sets, which we need to detect sets of highly diverse or non-diverse initial samples. We initially found, to our surprise, that diversity did not appear to affect BO, neither helping nor hurting the optimizer’s convergence. However, follow-on experiments illuminated a key trade-off. Non-diverse initial samples hastened posterior convergence for the underlying model hyper-parameters—a model building advantage. In contrast, diverse initial samples accelerated exploring the function itself—a space exploration advantage. Both advantages help BO, but in different ways, and the initial sample diversity directly modulates how BO trades those advantages. Indeed, we show that fixing the BO hyper-parameters removes the model building advantage, causing diverse initial samples to always outperform models trained with non-diverse samples. These findings shed light on why, at least for BO-type optimizers, the use of diversity has mixed effects and cautions against the ubiquitous use of space-filling initializations in BO. To the extent that humans use explore-exploit search strategies similar to BO, our results provide a testable conjecture for why and when diversity may affect human-subject or design team experiments.
more »
« less
- Award ID(s):
- 1826083
- PAR ID:
- 10481559
- Publisher / Repository:
- Journal of Mechanical Design
- Date Published:
- Journal Name:
- Journal of Mechanical Design
- Volume:
- 145
- Issue:
- 11
- ISSN:
- 1050-0472
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Bayesian optimization (BO) has well-documented merits for optimizing black-box functions with an expensive evaluation cost. Such functions emerge in applications as diverse as hyperparameter tuning, drug discovery, and robotics. BO hinges on a Bayesian surrogate model to sequentially select query points so as to balance exploration with exploitation of the search space. Most existing works rely on a single Gaussian process (GP) based surrogate model, where the kernel function form is typically preselected using domain knowledge. To bypass such a design process, this paper leverages an ensemble (E) of GPs to adaptively select the surrogate model fit on-the-fly, yielding a GP mixture posterior with enhanced expressiveness for the sought function. Acquisition of the next evaluation input using this EGP-based function posterior is then enabled by Thompson sampling (TS) that requires no additional design parameters. To endow function sampling with scalability, random feature-based kernel approximation is leveraged per GP model. The novel EGP-TS readily accommodates parallel operation. To further establish convergence of the proposed EGP-TS to the global optimum, analysis is conducted based on the notion of Bayesian regret for both sequential and parallel settings. Tests on synthetic functions and real-world applications showcase the merits of the proposed method.more » « less
-
One major way that people engage in adaptive problem solving is by imitating others’ solutions. Prominent simulation models have found imperfect imitation advantageous, but the interactions between copying amount and other prevalent aspects of social learning strategies have been underexplored. Here, we explore the consequences for a group when its members engage in strategies with different degrees of copying, solving search problems of varying complexity, in different network topologies that affect the solutions visible to each member. Using a computational model of collective problem solving, we demonstrate that the advantage of partial copying is robust across these conditions, arising from its ability to maintain diversity. Partial copying delays convergence generally but especially in globally connected networks, which are typically associated with diversity loss, allowing more exploration of a problem space. We show that a moderate amount of diversity maintenance is optimal and strategies can be adjusted to find that sweet spot.more » « less
-
Analog circuit design requires substantial human expertise and involvement, which is a significant roadblock to design productivity. Bayesian Optimization (BO), a popular machine-learning-based optimization strategy, has been leveraged to automate analog design given its applicability across various circuit topologies and technologies. Traditional BO methods employ black-box Gaussian Process surrogate models and optimized labeled data queries to find optimization solutions by trading off between exploration and exploitation. However, the search for the optimal design solution in BO can be expensive from both a computational and data usage point of view, particularly for high-dimensional optimization problems. This paper presents ADO-LLM, the first work integrating large language models (LLMs) with Bayesian Optimization for analog design optimization. ADO-LLM leverages the LLM’s ability to infuse domain knowledge to rapidly generate viable design points to remedy BO's inefficiency in finding high-value design areas specifically under the limited design space coverage of the BO's probabilistic surrogate model. In the meantime, sampling of design points evaluated in the iterative BO process provides quality demonstrations for the LLM to generate high-quality design points while leveraging infused broad design knowledge. Furthermore, the diversity brought by BO's exploration enriches the contextual understanding of the LLM and allows it to more broadly search in the design space and prevent repetitive and redundant suggestions. We evaluate the proposed framework on two different types of analog circuits and demonstrate notable improvements in design efficiency and effectiveness.more » « less
-
Abstract Understanding team diversity has become essential for modern-day organisations. This study explores the impact of knowledge diversity in design teams through computational simulations. By analysing design space characteristics, we study how diverse teams perform compared to less diverse counterparts. Results reveal that highly diverse teams exhibit increased efficiency, quicker convergence, and larger but sparser design spaces. This work contributes to understanding the impact of knowledge diversity in design teams and sets the stage for future systematic studies of diversity.more » « less
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1115/1.4063006
