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.

Stimulus Simplification and Object Representation: A Modeling Study

Tsunoda et al. (2001) recently studied the nature of object representation in monkey inferotemporal cortex using a combination of optical imaging and extracellular recordings. In particular, they examined IT neuron responses to complex natural objects and "simplified" versions thereof. In that study, in 42% of the cases, optical imaging revealed a decrease in the number of activation patches in IT as stimuli were "simplified". However, in 58% of the cases, "simplification" of the stimuli actually led to the appearance of additional activation patches in IT. Based on these results, the authors propose a scheme in which an object is represented by combinations of active and inactive columns coding for individual features. We examine the patterns of activation caused by the same stimuli as used by Tsunoda et al. in our model of object recognition in cortex (Riesenhuber 99). We find that object-tuned units can show a pattern of appearance and disappearance of features identical to the experiment. Thus, the data of Tsunoda et al. appear to be in quantitative agreement with a simple object-based representation in which an object's identity is coded by its similarities to reference objects. Moreover, the agreement of simulations and experiment suggests that the simplification procedure used by Tsunoda (2001) is not necessarily an accurate method to determine neuronal tuning.

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.

Modeling, Estimation, and Control of Robot-Soil Interactions

This thesis presents the development of hardware, theory, and experimental methods to enable a robotic manipulator arm to interact with soils and estimate soil properties from interaction forces. Unlike the majority of robotic systems interacting with soil, our objective is parameter estimation, not excavation. To this end, we design our manipulator with a flat plate for easy modeling of interactions. By using a flat plate, we take advantage of the wealth of research on the similar problem of earth pressure on retaining walls. There are a number of existing earth pressure models. These models typically provide estimates of force which are in uncertain relation to the true force. A recent technique, known as numerical limit analysis, provides upper and lower bounds on the true force. Predictions from the numerical limit analysis technique are shown to be in good agreement with other accepted models. Experimental methods for plate insertion, soil-tool interface friction estimation, and control of applied forces on the soil are presented. In addition, a novel graphical technique for inverting the soil models is developed, which is an improvement over standard nonlinear optimization. This graphical technique utilizes the uncertainties associated with each set of force measurements to obtain all possible parameters which could have produced the measured forces. The system is tested on three cohesionless soils, two in a loose state and one in a loose and dense state. The results are compared with friction angles obtained from direct shear tests. The results highlight a number of key points. Common assumptions are made in soil modeling. Most notably, the Mohr-Coulomb failure law and perfectly plastic behavior. In the direct shear tests, a marked dependence of friction angle on the normal stress at low stresses is found. This has ramifications for any study of friction done at low stresses. In addition, gradual failures are often observed for vertical tools and tools inclined away from the direction of motion. After accounting for the change in friction angle at low stresses, the results show good agreement with the direct shear values.