Machine discovery in chemistry: new results

摘要

Earlier we proposed an idea for conjecturing unseen entities in science, and described its application within MECHEM to the chemistry task of inferring the mechanism of a chemical reaction based on experimental evidence. However, the program was a prototype, and lacked several capabilities that rendered it incompetent on current science.We now describe extensions that enable reasoning about the molecular structural transformations that are the focus of modern chemistry. We also report successful applications of MECHEM to chemical problems of current interest, and point out subsequent machine discovery work that the MECHEM project has strongly influenced. These new results demonstrate the efficacy and generality of the original idea for machine discovery, and vindicate the research strategy of emphasizing specific task competence and deferring concerns with generality.