Approximate Reasoning of the Chemical Reactivity for Computer Simulation of Chemical Reactions

Abstract A knowledge-base is described for predicting the reactivity of bonds in chemical molecules, depending on their topological features and on reaction conditions. The incompleteness and uncertainty of information represented in the knowledge-base can be accomodated in the reasoning about probability for breaking a bond. Information from this knowlege-base is stored and applied as control strategies in computer modeling and simulation of chemical reactions. These strategies allow workers to avoid the generation of enormous numbers of hypothetical reactions and to direct the simulation towards more realistic and promising solutions.