Characterizing fracture stress of defective graphene samples using shallow and deep artificial neural networks

Advanced machine learning methods could be useful to obtain novel insights into some challenging nanomechanical problems. In this work, we employed artificial neural networks to predict the fracture stress of defective graphene samples. First, shallow neural networks were used to predict the fracture stress, which depends on the temperature, vacancy concentration, strain rate, and loading direction. A part of the data required to model the shallow networks was obtained by developing an analytical solution based on the Bailey durability criterion and the Arrhenius equation. Molecular dynamics (MD) simulations were also used to obtain some data. Sensitivity analysis was performed to explore the features learnt by the neural network, and their behaviour under extrapolation was also investigated. Subsequently, deep convolutional neural networks (CNNs) were developed to predict the fracture stress of graphene samples containing random distributions of vacancy defects. Data required to model CNNs was obtained from MD simulations. Our results reveal that the neural networks have a strong ability to predict the fracture stress of defective graphene under various processing conditions. In addition, this work highlights some advantages as well as limitations and challenges in using neural networks to solve complex problems in the domain of computational materials design. (C) 2020 Elsevier Ltd. All rights reserved.