Accelerated Discovery of Zeolite Structures with Superior Mechanical Properties via Active Learning

Abstract

A Bayesian active learning platform is developed for the accelerated discovery of mechanically superior zeolite structures from more than half a million hypothetical candidates. An initial database containing the mechanical properties of synthesizable zeolites is trained to develop the machine learning regression model. Then, a Bayesian optimization scheme is implemented to identify zeolites with potentially excellent mechanical properties. The newly accumulated database consists of 871 labeled structures, and the uncertainty of the predictive model is reduced by 40% and 58% for the bulk and shear moduli, respectively. The model convergence shows that no further improvement occurs after the 10th iteration of optimizations. The proposed platform is able to discover 23 new zeolite structures that have unprecedented shear moduli; in one case, the shear modulus (127.81 GPa) is 250% higher than the previous data set. The proposed platform accelerates the material discovery process while maximizing computational efficiency and enhancing the predictive accuracy.