An Effective Multi-Cue Positioning System for Agricultural Robotics

The self-localization capability is a crucial component for Unmanned Ground Vehicles (UGV) in farming applications. Approaches based solely on visual cues or on low-cost GPS are easily prone to fail in such scenarios. In this paper, we present a robust and accurate 3D global pose estimation framework, designed to take full advantage of heterogeneous sensory data. By modeling the pose estimation problem as a pose graph optimization, our approach simultaneously mitigates the cumulative drift introduced by motion estimation systems (wheel odometry, visual odometry, ...), and the noise introduced by raw GPS readings. Along with a suitable motion model, our system also integrates two additional types of constraints: (i) a Digital Elevation Model and (ii) a Markov Random Field assumption. We demonstrate how using these additional cues substantially reduces the error along the altitude axis and, moreover, how this benefit spreads to the other components of the state. We report exhaustive experiments combining several sensor setups, showing accuracy improvements ranging from 37% to 76% with respect to the exclusive use of a GPS sensor. We show that our approach provides accurate results even if the GPS unexpectedly changes positioning mode. The code of our system along with the acquired datasets are released with this paper.Comment: Accepted for publication in IEEE Robotics and Automation Letters, 201

Generic Strategies for Chemical Space Exploration

Computational approaches to exploring "chemical universes", i.e., very large sets, potentially infinite sets of compounds that can be constructed by a prescribed collection of reaction mechanisms, in practice suffer from a combinatorial explosion. It quickly becomes impossible to test, for all pairs of compounds in a rapidly growing network, whether they can react with each other. More sophisticated and efficient strategies are therefore required to construct very large chemical reaction networks. Undirected labeled graphs and graph rewriting are natural models of chemical compounds and chemical reactions. Borrowing the idea of partial evaluation from functional programming, we introduce partial applications of rewrite rules. Binding substrate to rules increases the number of rules but drastically prunes the substrate sets to which it might match, resulting in dramatically reduced resource requirements. At the same time, exploration strategies can be guided, e.g. based on restrictions on the product molecules to avoid the explicit enumeration of very unlikely compounds. To this end we introduce here a generic framework for the specification of exploration strategies in graph-rewriting systems. Using key examples of complex chemical networks from sugar chemistry and the realm of metabolic networks we demonstrate the feasibility of a high-level strategy framework. The ideas presented here can not only be used for a strategy-based chemical space exploration that has close correspondence of experimental results, but are much more general. In particular, the framework can be used to emulate higher-level transformation models such as illustrated in a small puzzle game

Bottom-up construction of ontologies

Presents a particular way of building ontologies that proceeds in a bottom-up fashion. Concepts are defined in a way that mirrors the way their instances are composed out of smaller objects. The smaller objects themselves may also be modeled as being composed. Bottom-up ontologies are flexible through the use of implicit and, hence, parsimonious part-whole and subconcept-superconcept relations. The bottom-up method complements current practice, where, as a rule, ontologies are built top-down. The design method is illustrated by an example involving ontologies of pure substances at several levels of detail. It is not claimed that bottom-up construction is a generally valid recipe; indeed, such recipes are deemed uninformative or impossible. Rather, the approach is intended to enrich the ontology developer's toolki

Computer Aided Aroma Design. I. Molecular knowledge framework

Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties, which can be difficult when complex molecular structures like odours are sought and when their odour quality are definitely subjective whereas their odour intensity are partly subjective as stated in Rossitier’s review (1996). In part I, provided that classification rules like those presented in part II exist to assess the odour quality, the CAAD methodology presented proceeds with a multilevel approach matched by a versatile and novel molecular framework. It can distinguish the infinitesimal chemical structure differences, like in isomers, that are responsible for different odour quality and intensity. Besides, its chemical graph concepts are well suited for genetic algorithm sampling techniques used for an efficient screening of large molecules such as aroma. Finally, an input/output XML format based on the aggregation of CML and ThermoML enables to store the molecular classes but also any subjective or objective property values computed during the CAAD process

Program on Earth Observation Data Management Systems (EODMS), appendixes

The needs of state, regional, and local agencies involved in natural resources management in Illinois, Iowa, Minnesota, Missouri, and Wisconsin are investigated to determine the design of satellite remotely sensed derivable information products. It is concluded that an operational Earth Observation Data Management System (EODMS) will be most beneficial if it provides a full range of services - from raw data acquisition to interpretation and dissemination of final information products. Included is a cost and performance analysis of alternative processing centers, and an assessment of the impacts of policy, regulation, and government structure on implementing large scale use of remote sensing technology in this community of users

A treatment of stereochemistry in computer aided organic synthesis

This thesis describes the author’s contributions to a new stereochemical processing module constructed for the ARChem retrosynthesis program. The purpose of the module is to add the ability to perform enantioselective and diastereoselective retrosynthetic disconnections and generate appropriate precursor molecules. The module uses evidence based rules generated from a large database of literature reactions. Chapter 1 provides an introduction and critical review of the published body of work for computer aided synthesis design. The role of computer perception of key structural features (rings, functions groups etc.) and the construction and use of reaction transforms for generating precursors is discussed. Emphasis is also given to the application of strategies in retrosynthetic analysis. The availability of large reaction databases has enabled a new generation of retrosynthesis design programs to be developed that use automatically generated transforms assembled from published reactions. A brief description of the transform generation method employed by ARChem is given. Chapter 2 describes the algorithms devised by the author for handling the computer recognition and representation of the stereochemical features found in molecule and reaction scheme diagrams. The approach is generalised and uses flexible recognition patterns to transform information found in chemical diagrams into concise stereo descriptors for computer processing. An algorithm for efficiently comparing and classifying pairs of stereo descriptors is described. This algorithm is central for solving the stereochemical constraints in a variety of substructure matching problems addressed in chapter 3. The concise representation of reactions and transform rules as hyperstructure graphs is described. Chapter 3 is concerned with the efficient and reliable detection of stereochemical symmetry in both molecules, reactions and rules. A novel symmetry perception algorithm, based on a constraints satisfaction problem (CSP) solver, is described. The use of a CSP solver to implement an isomorph‐free matching algorithm for stereochemical substructure matching is detailed. The prime function of this algorithm is to seek out unique retron locations in target molecules and then to generate precursor molecules without duplications due to symmetry. Novel algorithms for classifying asymmetric, pseudo‐asymmetric and symmetric stereocentres; meso, centro, and C2 symmetric molecules; and the stereotopicity of trigonal (sp2) centres are described. Chapter 4 introduces and formalises the annotated structural language used to create both retrosynthetic rules and the patterns used for functional group recognition. A novel functional group recognition package is described along with its use to detect important electronic features such as electron‐withdrawing or donating groups and leaving groups. The functional groups and electronic features are used as constraints in retron rules to improve transform relevance. Chapter 5 details the approach taken to design detailed stereoselective and substrate controlled transforms from organised hierarchies of rules. The rules employ a rich set of constraints annotations that concisely describe the keying retrons. The application of the transforms for collating evidence based scoring parameters from published reaction examples is described. A survey of available reaction databases and the techniques for mining stereoselective reactions is demonstrated. A data mining tool was developed for finding the best reputable stereoselective reaction types for coding as transforms. For various reasons it was not possible during the research period to fully integrate this work with the ARChem program. Instead, Chapter 6 introduces a novel one‐step retrosynthesis module to test the developed transforms. The retrosynthesis algorithms use the organisation of the transform rule hierarchy to efficiently locate the best retron matches using all applicable stereoselective transforms. This module was tested using a small set of selected target molecules and the generated routes were ranked using a series of measured parameters including: stereocentre clearance and bond cleavage; example reputation; estimated stereoselectivity with reliability; and evidence of tolerated functional groups. In addition a method for detecting regioselectivity issues is presented. This work presents a number of algorithms using common set and graph theory operations and notations. Appendix A lists the set theory symbols and meanings. Appendix B summarises and defines the common graph theory terminology used throughout this thesis

Vision technology/algorithms for space robotics applications

The thrust of automation and robotics for space applications has been proposed for increased productivity, improved reliability, increased flexibility, higher safety, and for the performance of automating time-consuming tasks, increasing productivity/performance of crew-accomplished tasks, and performing tasks beyond the capability of the crew. This paper provides a review of efforts currently in progress in the area of robotic vision. Both systems and algorithms are discussed. The evolution of future vision/sensing is projected to include the fusion of multisensors ranging from microwave to optical with multimode capability to include position, attitude, recognition, and motion parameters. The key feature of the overall system design will be small size and weight, fast signal processing, robust algorithms, and accurate parameter determination. These aspects of vision/sensing are also discussed

EC-BLAST: a tool to automatically search and compare enzyme reactions.

We present EC-BLAST (http://www.ebi.ac.uk/thornton-srv/software/rbl/), an algorithm and Web tool for quantitative similarity searches between enzyme reactions at three levels: bond change, reaction center and reaction structure similarity. It uses bond changes and reaction patterns for all known biochemical reactions derived from atom-atom mapping across each reaction. EC-BLAST has the potential to improve enzyme classification, identify previously uncharacterized or new biochemical transformations, improve the assignment of enzyme function to sequences, and assist in enzyme engineering