Graph Neural Network Prediction of Nonlinear Optical Properties

Abstract

Nonlinear optical (NLO) materials for generating lasers via second harmonic generation (SHG) are highly sought in today's technology. However, discovering novel materials with considerable SHG is challenging due to the time-consuming and costly nature of both experimental methods and first-principles calculations. In this study, we present a deep learning approach using the Atomistic Line Graph Neural Network (ALIGNN) to predict NLO properties. Sourcing data from the Novel Opto-Electronic Materials Discovery (NOEMD) database and using the Kurtz-Perry (KP) coefficient as the key target, we developed a robust model capable of accurately estimating nonlinear optical responses. Our results demonstrate that the model achieves 82.5% accuracy at a tolerated absolute error up to 1 pm/V and relative error not exceeding 0.5. This work highlights the potential of deep learning in accelerating the discovery and design of advanced optical materials with desired properties.