On the Implementation of a Bayesian Optimization Framework for Interconnected Systems
This work addresses the computational inefficiency in grey-box optimization for interconnected systems, offering an incremental improvement for domains like chemical process design.
The paper tackles the problem of optimizing expensive-to-sample systems by implementing a grey-box Bayesian optimization framework (BOIS) that uses adaptive linearizations to exploit structural knowledge, such as interconnections and physics, and shows it performs as well as or better than existing methods while being less computationally intensive.
Bayesian optimization (BO) is an effective paradigm for the optimization of expensive-to-sample systems. Standard BO learns the performance of a system $f(x)$ by using a Gaussian Process (GP) model; this treats the system as a black-box and limits its ability to exploit available structural knowledge (e.g., physics and sparse interconnections in a complex system). Grey-box modeling, wherein the performance function is treated as a composition of known and unknown intermediate functions $f(x, y(x))$ (where $y(x)$ is a GP model) offers a solution to this limitation; however, generating an analytical probability density for $f$ from the Gaussian density of $y(x)$ is often an intractable problem (e.g., when $f$ is nonlinear). Previous work has handled this issue by using sampling techniques or by solving an auxiliary problem over an augmented space where the values of $y(x)$ are constrained by confidence intervals derived from the GP models; such solutions are computationally intensive. In this work, we provide a detailed implementation of a recently proposed grey-box BO paradigm, BOIS, that uses adaptive linearizations of $f$ to obtain analytical expressions for the statistical moments of the composite function. We show that the BOIS approach enables the exploitation of structural knowledge, such as that arising in interconnected systems as well as systems that embed multiple GP models and combinations of physics and GP models. We benchmark the effectiveness of BOIS against standard BO and existing grey-box BO algorithms using a pair of case studies focused on chemical process optimization and design. Our results indicate that BOIS performs as well as or better than existing grey-box methods, while also being less computationally intensive.