Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach
Guillaume Hoffmann, Muhammet Balcılar, Vincent Tognetti, Pierre Héroux, Benoît Gaüzère, Sébastien Adam, Laurent Joubert
Abstract
Abstract In this paper, we assess the ability of various machine learning methods, either linear or non‐linear, to efficiently predict Mayr's experimental scale for electrophilicity. To this aim, molecular and atomic descriptors rooted in conceptual density functional theory and in the quantum theory of atoms‐in‐molecules as well as topological features defined within graph theory were evaluated for a large set of molecules widely used in organic chemistry. State‐of‐the‐art regression tools belonging to the support vector machines family and decision tree models were in particular considered and implemented. They afforded a promising predictive model, validating the use of such methodologies for the study of chemical reactivity.