Analysis on quantum chemical descriptors contributing reaction prediction

Abstract

Reaction prediction is a computational method to predict chemical products from given reactants. In the field of cheminformatics, many reaction prediction systems have been developed. Recently, utilizing machine learning methods with a molecular fingerprint has attracted attention due to their high accuracy. The present study utilized quantum chemical descriptors instead of the fingerprint for reaction prediction in order to find the descriptors, which is independent from reaction systems. An analysis on descriptors can be also performed to unveil quantitative contributions for reaction prediction. The analysis has a potential to explain chemical reactions using physicochemical quantities. The prediction accuracy for polar and radical reactions in present study was close to that of the fingerprint based systems. The scheme has been extended to a prediction of pericyclic reaction. An analysis on quantum chemical descriptors contributing reaction prediction has also been performed. In this presentation, we will show the prediction accuracy for pericyclic reaction prediction. In addition, effective quantum chemical descriptors for each polar, radical, and pericyclic reaction will be discussed.