Dr Scott Habershon - University of Warwick
Lecture Theatre 4
Please come to Lecture Theatre 4 to hear Dr Scott Habershon from the University of Warwick presentating a lecture.
Title of Lecture -
Teaching chemistry to computers: From automated reaction discovery to inverse molecular design
Many important chemistry tasks, such as predicting reaction mechanisms or designing optimal organic synthetic pathways, are challenging to address using standard computational chemistry methods; computers are good at crunching numbers, but not so good at “soft” chemical intuition. In this talk, I will highlight recent work in my group which has shown how molecular connectivity graphs can be used as the basis of algorithms to address these challenges. I will show how reaction discovery, inverse molecular design and mechanism proposal can all be addressed using algorithms based on connectivity graphs, and I will give example applications to mechanistic prediction for catalysis and design of molecular UV absorbers.