Machine Learning Prediction of the Exfoliation Energies of Two-Dimension Materials via Data-Driven Approach

Exfoliation energy is one of the fundamental parameters in the science and engineering of two-dimensional (2D) materials. Traditionally, it was obtained via indirect experimental measurement or first-principles calculations, which are very time- and resource-consuming. Herein, we provide an efficient machine learning (ML) method to accurately predict the exfoliation energies for 2D materials. Toward this end, a series of simple descriptors with explicit physical meanings are defined. Regression trees (RT), support vector machines (SVM), multiple linear regression (MLR), and ensemble trees (ET) are compared to develop the most suitable model for the prediction of exfoliation energies. It is shown that the ET model can efficiently predict the exfoliation energies through extensive validations and stability analysis. The influence of the defined features on the exfoliation energies is analyzed by sensitivity analysis to provide novel physical insight into the affecting factors of the exfoliation energies.