Machine Discovery of Chemical Reaction Pathways

A fundamental question in AI is what mechanisms suffice for computer programs to make scientific discoveries. My Ph.D. thesis (Valdés-Pérez 1990e) 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. My scientific contribution is to describe and interpret the design of a system that forms plausible explanatory hypotheses about dynamic processes in science and that proposes unseen entities in a manner justified by simplicity. Some byproducts of the thesis are several novel contributions to chemistry knowledge in addition to scientific tools of immediate use. Chapter 1 surveys previous work in machine discovery, focusing on work that involved assembling an extensive amount of knowledge particular to a domain.