Machine Discovery in Chemistry: New Results

  title={Machine Discovery in Chemistry: New Results},
  author={Ra Ul and E Vald Es-P Erez},
  • Ra Ul, E Vald Es-P Erez
  • Published 1995
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… CONTINUE READING

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Human/computer interactive elucidation of reaction mechanisms: Application to catalyzed hydrogenolysis of ethane

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