Prediction of Graphene Oxide Functionalization Using Gradient Boosting: Implications for Material Chemical Composition Identification

Graphene oxides have exhibited alluring potential for state-of-the-art applications such as biomedical devices and functional nanocomposites. The types and concentrations of oxygen-containing functional groups are fingerprints of graphene oxides, dictating the properties and usage of the nanomaterial. Compared to pure graphene, the properties of graphene oxides are more challenging to model from a theoretical perspective, mainly because of the...