MACHINE LEARNING METHODS TO FIND ATOM-TO-ATOM MAPPING IN REACTIONS

In this work we propose a novel approach to find optimal atom-atom mapping (AAM) - correspondence between atoms of substrats and products, that is based on application of machine learning techniques.

DEVELOPMENT OF ALGORITHM FOR CREATING ATOM-ATOMIC MAPPING USING "NAIVE" BAYES MACHINE LEARNING METHOD

In this work we propose a novel approach to find optimal the atom-atom mapping (AAM) that is based on application of machine learning techniques.

Prediction of tautomeric equilibria: QSAR vs quantum chemistry

Prediction of tautomer equilibrium constants using the Condensed Graphs of Reaction approach

The Condensed Graph of Reaction Approach ? an Efficient Tool of Reactions Mining