End-to-End Differentiability and Tensor Processing Unit Computing to Accelerate Materials’ Inverse Design

Numerical simulations have revolutionized material design. However, although simulations excel at mapping an input material to its output property, their direct application to inverse design (i.e., mapping an input property to an optimal output material) has traditionally been limited by their high computing cost and lack of differentiability—so that simulations are often replaced by surrogate machine learning models in inverse design problems. Here, taking the example of the inverse design of a porous matrix featuring targeted sorption isotherm, we introduce a computational inverse design framework that addresses these challenges. We reformulate a lattice density functional theory of sorption as a differentiable simulation programmed on TensorFlow platform that leverages automated end-to-end differentiation. Thanks to its differentiability, the simulation is used to directly train a deep generative model, which outputs an optimal porous matrix based on an arbitrary input sorption isotherm curve. Importantly, this inverse design pipeline leverages for the first time the power of tensor processing units (TPU)—an emerging family of dedicated chips, which, although they are specialized in deep learning, are flexible enough for intensive scientific simulations. This approach holds promise to accelerate inverse materials design.