Machine Discovery of Chemical Reaction Pathways

Valdes-Perez, Raul E.

AI Magazine 

A fundamental question in AI is what mechanisms suffice for computer programs to make scientific discoveries. My Ph.D. thesis addresses this question by automating the following scientific task to a significant extent: Given observed data about a particular chemical reaction, discover the underlying set of reaction steps from starting materials to products, that is, elucidate the reaction pathway.