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.

KAM: Automatic Planning and Interpretation of Numerical Experiments Using Geometrical Methods

KAM is a computer program that can automatically plan, monitor, and interpret numerical experiments with Hamiltonian systems with two degrees of freedom. The program has recently helped solve an open problem in hydrodynamics. Unlike other approaches to qualitative reasoning about physical system dynamics, KAM embodies a significant amount of knowledge about nonlinear dynamics. KAM's ability to control numerical experiments arises from the fact that it not only produces pictures for us to see, but also looks at (sic---in its mind's eye) the pictures it draws to guide its own actions. KAM is organized in three semantic levels: orbit recognition, phase space searching, and parameter space searching. Within each level spatial properties and relationships that are not explicitly represented in the initial representation are extracted by applying three operations ---(1) aggregation, (2) partition, and (3) classification--- iteratively.

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.

Analysis of Differential and Matching Methods for Optical Flow

Several algorithms for optical flow are studied theoretically and experimentally. Differential and matching methods are examined; these two methods have differing domains of application- differential methods are best when displacements in the image are small (<2 pixels) while matching methods work well for moderate displacements but do not handle sub-pixel motions. Both types of optical flow algorithm can use either local or global constraints, such as spatial smoothness. Local matching and differential techniques and global differential techniques will be examined. Most algorithms for optical flow utilize weak assumptions on the local variation of the flow and on the variation of image brightness. Strengthening these assumptions improves the flow computation. The computational consequence of this is a need for larger spatial and temporal support. Global differential approaches can be extended to local (patchwise) differential methods and local differential methods using higher derivatives. Using larger support is valid when constraint on the local shape of the flow are satisfied. We show that a simple constraint on the local shape of the optical flow, that there is slow spatial variation in the image plane, is often satisfied. We show how local differential methods imply the constraints for related methods using higher derivatives. Experiments show the behavior of these optical flow methods on velocity fields which so not obey the assumptions. Implementation of these methods highlights the importance of numerical differentiation. Numerical approximation of derivatives require care, in two respects: first, it is important that the temporal and spatial derivatives be matched, because of the significant scale differences in space and time, and, second, the derivative estimates improve with larger support.

Multistep Methods for Integrating the Solar System

High order multistep methods, run at constant stepsize, are very effective for integrating the Newtonian solar system for extended periods of time. I have studied the stability and error growth of these methods when applied to harmonic oscillators and two-body systems like the Sun-Jupiter pair. I have also tried to design better multistep integrators than the traditional Stormer and Cowell methods, and I have found a few interesting ones.

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).

Preconditioning and iterative solution of symmetric indefinite linear systems arising from interior point methods for linear programming

We study the preconditioning of symmetric indefinite linear systems of equations that arise in interior point solution of linear optimization problems. The preconditioning method that we study exploits the block structure of the augmented matrix to design a similar block structure preconditioner to improve the spectral properties of the resulting preconditioned matrix so as to improve the convergence rate of the iterative solution of the system. We also propose a two-phase algorithm that takes advantage of the spectral properties of the transformed matrix to solve for the Newton directions in the interior-point method. Numerical experiments have been performed on some LP test problems in the NETLIB suite to demonstrate the potential of the preconditioning method discussed.