PSP-GEN: Stochastic inversion of the Process-Structure-Property chain in materials design through deep, generative probabilistic modeling

Abstract

Inverse material design is a cornerstone challenge in materials science, with significant applications across many industries. Traditional approaches that invert the structure-property (SP) linkage to identify microstructures with targeted properties often overlook the feasibility of production processes, leading to microstructures that may not be manufacturable. Achieving both desired properties and a realizable manufacturing procedure necessitates inverting the entire Process-Structure-Property (PSP) chain. However, this task is fraught with challenges, including stochasticity along the whole modeling chain, the high dimensionality of microstructures and process parameters, and the inherent ill-posedness of the inverse problem. This paper proposes a novel framework, named PSP-GEN, for the goal-oriented material design that effectively addresses these challenges by modeling the entire PSP chain with a deep generative model. It employs two sets of continuous, microstructure- and property-aware, latent variables, the first of which provides a lower-dimensional representation that captures the stochastic aspects of microstructure generation, while the second is a direct link to processing parameters. This structured, low-dimensional embedding not only simplifies the handling of high-dimensional microstructure data but also facilitates the application of gradient-based optimization techniques. The effectiveness and efficiency of this method are demonstrated in the inverse design of two-phase materials, where the objective is to design microstructures with target effective permeability. We compare state-of-the-art alternatives in challenging settings involving limited training data, target property regions for which no training data is available, and design tasks where the process parameters and microstructures have high-dimensional representations.