Tuplewise Material Representation Based Machine Learning for Accurate Band Gap Prediction

The open-access material databases allowed us to approach scientific questions from a completely new perspective with machine learning methods. Here, on the basis of open-access databases, we focus on the classical band gap problem for predicting accurately the band gap of a crystalline compound using a machine learning approach with newly developed tuplewise graph neural networks (TGNN), which is devised to automatically generate input representation of crystal structures in tuple types and to exploit crystal-level properties as one of the input features. Our method brings about a highly accurate prediction of the band gaps at hybrid functionals and GW approximation levels for multiple material data sets without heavy computational cost. Furthermore, to demonstrate the applicability of our prediction model, we provide a data set of GW band gaps for 45835 materials predicted by TGNN posing higher accuracy than standard density functional theory calculations.