Structural and Electronic Properties of Two‐Dimensional Materials: A Machine‐Learning‐Guided Prediction

Abstract The growing number of studies and interest in two‐dimensional (2D) materials has not yet resulted in a wide range of material applications. This is a result of difficulties in getting the properties, which are often determined through numerical experiments or through first‐principles predictions, both of which require lots of time and resources. Here we provide a general machine learning (ML) model that works incredibly well as a predictor for a variety of electronic and structural properties such as band gap, fermi level, work function, total energy and area of unit cell for a wide range of 2D materials derived from the Computational 2D Materials Database (C2DB). Our predicted model for classification of samples works extraordinarily well and gives an accuracy of around 99 %. We are able to successfully decrease the number of studied features by employing a strict permutation‐based feature selection method along with the sure independence screening and sparsifying operator (SISSO), which further supports the design recommendations for the identification of novel 2D materials with the desired properties.