Descriptive Simulation: Combining Symbolic and Numerical Methods in the Analysis of Chemical Reaction Mechanisms

The Kineticist's Workbench is a computer program currently under development whose purpose is to help chemists understand, analyze, and simplify complex chemical reaction mechanisms. This paper discusses one module of the program that numerically simulates mechanisms and constructs qualitative descriptions of the simulation results. These descriptions are given in terms that are meaningful to the working chemist (e.g., steady states, stable oscillations, and so on); and the descriptions (as well as the data structures used to construct them) are accessible as input to other programs.

Coherent Behavior from Incoherent Knowledge Sources in the Automatic Synthesis of Numerical Computer Programs

A fundamental problem in artificial intelligence is obtaining coherent behavior in rule-based problem solving systems. A good quantitative measure of coherence is time behavior; a system that never, in retrospect, applied a rule needlessly is certainly coherent; a system suffering from combinatorial blowup is certainly behaving incoherently. This report describes a rule-based problem solving system for automatically writing and improving numerical computer programs from specifications. The specifications are in terms of "constraints" among inputs and outputs. The system has solved program synthesis problems involving systems of equations, determining that methods of successive approximation converge, transforming recursion to iteration, and manipulating power series (using differing organizations, control structures, and argument-passing techniques).