What do deep neural networks find in disordered structures of glasses?

Abstract

Glass transitions are widely observed in various types of soft matter systems. However, the physical mechanism of these transitions remains elusive despite years of ambitious research. In particular, an important unanswered question is whether the glass transition is accompanied by a divergence of the correlation lengths of the characteristic static structures. In this study, we develop a deep-neural-network-based method that is used to extract the characteristic local meso-structures solely from instantaneous particle configurations without any information about the dynamics. We first train a neural network to classify configurations of liquids and glasses correctly. Then, we obtain the characteristic structures by quantifying the grounds for the decisions made by the network using Gradient-weighted Class Activation Mapping (Grad-CAM). We consider two qualitatively different glass-forming binary systems, and through comparisons with several established structural indicators, we demonstrate that our system can be used to identify characteristic structures that depend on the details of the systems. Moreover, the extracted structures are remarkably correlated with the non-equilibrium aging dynamics in thermal fluctuations.