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.

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DOI: http://dx.doi.org/10.1609/aimag.v12i4.920

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