First-principles, machine learning and symbolic regression modelling for organic molecule adsorption on two-dimensional CaO surface

Abstract

Data-driven methods are receiving significant attention in recent years for chemical and materials researches; however, more works should be done to leverage the new paradigm to model and analyze the adsorption of the organic molecules on low-dimensional surfaces beyond using the traditional simulation methods. In this manuscript, we employ machine learning and symbolic regression method coupled with DFT calculations to investigate the adsorption of atmospheric organic molecules on a low-dimensional metal oxide mineral system. The starting dataset consisting of the atomic structures of the organic/metal oxide interfaces are obtained via the density functional theory (DFT) calculation and different machine learning algorithms are compared, with the random forest algorithm achieving high accuracies for the target output. The feature ranking step identifies that the polarizability and bond type of the organic adsorbates are the key descriptors for the adsorption energy output. In addition, the symbolic regression coupled with genetic programming automatically identifies a series of hybrid new descriptors displaying improved relevance with the target output, suggesting the viability of symbolic regression to complement the traditional machine learning techniques for the descriptor design and fast modeling purposes. This manuscript provides a framework for effectively modeling and analyzing the adsorption of the organic molecules on low-dimensional surfaces via comprehensive data-driven approaches.