July 10, 2017
SKEL PhD candidate, Eleni Litsa will give a talk on “Atom Mapping of Chemical Reactions” on Monday 17/7.
Abstract
A chemical reaction transforms a set of molecules -reactants- into a different set of molecules -products- by rearranging the atoms. The number and the species of atoms remain unchanged during the reaction. Therefore there is a one-to-one correspondence between the atoms in reactants and the atoms in products. The atom mapping problem consists of finding this correspondence. In this presentation, an optimization-based approach to the atom mapping problem will be presented. Also, directions for improving that approach will be discussed such as the use of Machine Learning for incorporating chemical knowledge in the optimization problem.