ChemInform Abstract: Computer‐Assisted Solution of Chemical Problems ‐ A New Discipline in Chemistry

Abstract

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A graph-convolutional neural network model for the prediction of chemical reactivity

“…In 1980, Jorgensen and coworkers introduced Computer Assisted Mechanistic Evaluation of Organic Reactions (CAMEO) 7. This and other early approaches, including EROS,8 IGOR,9 SOPHIA,10 and Robia11 use expert heuristics to define possible mechanistic reactions. What most of these approaches have in common, advocated particularly strongly by Ugi,9 is the desire to enable predictions of novel chemistry, i.e.…”