Artificial Intelligence Discovery in Chemistry
The original expert system in chemistry was the DENDRAL program that made scientific discoveries subsequently published in prestigious journals. The more recent MECHEM program continues the DENDRAL tradition by contributing new computational and architectural strategies in machine chemistry that yield valuable applications within industrial chemistry and that have advanced developments in the theory of artificial intelligence approaches to scientific discovery in general.
Valdés-Pérez ( 1995a) describes theory, results, and implications of the MECHEM program in the following summary account:
Earlier we proposed an idea 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 struc-