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.

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.

Qualitative and Quantitative Knowledge in Classical Mechanics

This thesis investigates what knowledge is necessary to solve mechanics problems. A program NEWTON is described which understands and solves problems in mechanics mini-world of objects moving on surfaces. Facts and equations such as those given in mechanics text need to be represented. However, this is far from sufficient to solve problems. Human problem solvers rely on "common sense" and "qualitative" knowledge which the physics text tacitly assumes to be present. A mechanics problem solver must embody such knowledge. Quantitative knowledge given by equations and more qualitative common sense knowledge are the major research points exposited in this thesis. The major issue in solving problems is planning. Planning involves tentatively outlining a possible path to the solution without actually solving the problem. Such a plan needs to be constructed and debugged in the process of solving the problem. Envisionment, or qualitative simulation of the event, plays a central role in this planning process.

Linear Object Classes and Image Synthesis from a Single Example Image

The need to generate new views of a 3D object from a single real image arises in several fields, including graphics and object recognition. While the traditional approach relies on the use of 3D models, we have recently introduced techniques that are applicable under restricted conditions but simpler. The approach exploits image transformations that are specific to the relevant object class and learnable from example views of other "prototypical" objects of the same class. In this paper, we introduce such a new technique by extending the notion of linear class first proposed by Poggio and Vetter. For linear object classes it is shown that linear transformations can be learned exactly from a basis set of 2D prototypical views. We demonstrate the approach on artificial objects and then show preliminary evidence that the technique can effectively "rotate" high- resolution face images from a single 2D view.