Mixed-Variable Global Sensitivity Analysis for Knowledge Discovery and Efficient Combinatorial Materials Design

Abstract

Abstract Global Sensitivity Analysis (GSA) is the study of the influence of any given input on the outputs of a model. In the context of engineering design, GSA has been widely used to understand both individual and collective contributions of design variables on the design objectives. So far, global sensitivity studies have often been limited to design spaces with only quantitative (numerical) design variables. However, many engineering systems also contain, if not only, qualitative (categorical) design variables in addition to quantitative design variables. In this paper, we integrate Latent Variable Gaussian Process (LVGP) with Sobol’ analysis to develop the first metamodel-based mixed-variable GSA method. Through numerical case studies, we validate and demonstrate the effectiveness of our proposed method for mixed-variable problems. Furthermore, while the proposed GSA method is general enough to benefit various engineering design applications, we integrate it with multi-objective Bayesian optimization (BO) to create a sensitivity-aware design framework in accelerating the Pareto front design exploration for metal-organic framework (MOF) materials with many-level combinatorial design spaces. Although MOFs are constructed only from qualitative variables that are notoriously difficult to design, our method can utilize sensitivity analysis to navigate the optimization in the many-level large combinatorial design space, greatly expediting the exploration of novel MOF candidates.