What Do Deep Neural Networks Find in Disordered Structures of Glasses?

Glass transitions are widely observed in a range of types of soft matter systems. However, the physical mechanism of these transitions remains unknown, 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. Recently, a method that can predict long-time dynamics from purely static information with high accuracy was proposed; however, even this method is not universal and does not work well for the Kob--Andersen system, which is a typical model of glass-forming liquids. In this study, we developed a method to extract the characteristic structures of glasses using machine learning or, specifically, a convolutional neural network. In particular, we extracted the characteristic structures by quantifying the grounds for the decisions made by the network. We considered two qualitatively different glass-forming binary systems and, through comparisons with several established structural indicators, we demonstrate that our system can identify characteristic structures that depend on the details of the systems. Surprisingly, the extracted structures were strongly correlated with the nonequilibrium aging dynamics on thermal fluctuation.