Predicting the band gap of binary compounds from machine-learning regression methods

21 December 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Density functional theory (DFT) is a ubiquitous first-principles method, but the approximate nature of the exchange-correlation functional poses an inherent limitation for the accuracy of various computed properties. In this context, surrogate models based on machine learning have the potential to provide a more efficient and physically meaningful understanding of electronic properties, such as the band gap. Here, we construct a gradient boosting regression (GBR) model for prediction of the band gap of binary compounds from simple physical descriptors, using a dataset of over 4000 DFT-computed band gaps. Out of 27 features, electronegativity, periodic group, and highest occupied energy level exhibit the highest importance score, consistent with the underlying physics of the electronic structure. We obtain a model accuracy of 0.81 and root mean squared error of 0.26 eV using the top five features, achieving accuracy comparable to previously reported values but employing less number of features. Our work presents a rapid and interpretable prediction model for solid-state band gap with high fidelity to DFT and can be extended beyond binary materials considered in this study.


Band gap
Machine learning
Binary compounds
Electronic structure


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