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.

Combining Associational and Causal Reasoning to Solve Interpretation and Planning Problems

This report describes a paradigm for combining associational and causal reasoning to achieve efficient and robust problem-solving behavior. The Generate, Test and Debug (GTD) paradigm generates initial hypotheses using associational (heuristic) rules. The tester verifies hypotheses, supplying the debugger with causal explanations for bugs found if the test fails. The debugger uses domain-independent causal reasoning techniques to repair hypotheses, analyzing domain models and the causal explanations produced by the tester to determine how to replace faulty assumptions made by the generator. We analyze the strengths and weaknesses of associational and causal reasoning techniques, and present a theory of debugging plans and interpretations. The GTD paradigm has been implemented and tested in the domains of geologic interpretation, the blocks world, and Tower of Hanoi problems.

The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms

The Kineticist's Workbench is a program that simulates chemical reaction mechanisms by predicting, generating, and interpreting numerical data. Prior to simulation, it analyzes a given mechanism to predict that mechanism's behavior; it then simulates the mechanism numerically; and afterward, it interprets and summarizes the data it has generated. In performing these tasks, the Workbench uses a variety of techniques: graph- theoretic algorithms (for analyzing mechanisms), traditional numerical simulation methods, and algorithms that examine simulation results and reinterpret them in qualitative terms. The Workbench thus serves as a prototype for a new class of scientific computational tools---tools that provide symbiotic collaborations between qualitative and quantitative methods.