CrysXPP: An explainable property predictor for crystalline materials

Abstract

We present a deep-learning framework, CrysXPP, to allow rapid and accurate prediction of electronic, magnetic, and elastic properties of a wide range of materials. CrysXPP lowers the need for large property tagged datasets by intelligently designing an autoencoder, CrysAE. The important structural and chemical properties captured by CrysAE from a large amount of available crystal graphs data helped in achieving low prediction errors. Moreover, we design a feature selector that helps to interpret the model’s prediction. Most notably, when given a small amount of experimental data, CrysXPP is consistently able to outperform conventional DFT. A detailed ablation study establishes the importance of different design steps. We release the large pre-trained model CrysAE. We believe by fine-tuning the model with a small amount of property-tagged data, researchers can achieve superior performance on various applications with a restricted data source.