Machine Discovery of Chemical Reaction Pathways

  • Raul E. Valdes-Perez

Abstract

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.
Published
1991-12-15
Section
Workshop Reports