Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Simulation and Visualization of Thermal Metaphor in a Virtual Environment for Thermal Building Assessment

La référence est présente sur HAL mais est incomplète (il manque les co-auteurs et le fichier pdf).The current application of the design process through energy efficiency in virtual reality (VR) systems is limited mostly to building performance predictions, as the issue of the data formats and the workflow used for 3D modeling, thermal calculation and VR visualization. The importance of energy efficiency and integration of advances in building design and VR technology have lead this research to focus on thermal simulation results visualized in a virtual environment to optimize building design, particularly concerning heritage buildings. The emphasis is on the representation of thermal data of a room simulated in a virtual environment (VE) in order to improve the ways in which thermal analysis data are presented to the building stakeholder, with the aim of increasing accuracy and efficiency. The approach is to present more immersive thermal simulation and to project the calculation results in projective displays particularly in Immersion room (CAVE-like). The main idea concerning the experiment is to provide an instrument of visualization and interaction concerning the thermal conditions in a virtual building. Thus the user can immerge, interact, and perceive the impact of the modifications generated by the system, regarding the thermal simulation results. The research has demonstrated it is possible to improve the representation and interpretation of building performance data, particularly for thermal results using visualization techniques.Direktorat Riset dan Pengabdian Masyarakat (DRPM) Universitas Indonesia Research Grant No. 2191/H2.R12/HKP.05.00/201

A review of data visualization: opportunities in manufacturing sequence management.

Data visualization now benefits from developments in technologies that offer innovative ways of presenting complex data. Potentially these have widespread application in communicating the complex information domains typical of manufacturing sequence management environments for global enterprises. In this paper the authors review the visualization functionalities, techniques and applications reported in literature, map these to manufacturing sequence information presentation requirements and identify the opportunities available and likely development paths. Current leading-edge practice in dynamic updating and communication with suppliers is not being exploited in manufacturing sequence management; it could provide significant benefits to manufacturing business. In the context of global manufacturing operations and broad-based user communities with differing needs served by common data sets, tool functionality is generally ahead of user application

Development Of Information Visualization Methods For Use In Multimedia Applications

The aim of the article is development of a technique for visualizing information for use in multimedia applications. In this study, to visualize information, it is proposed first to compile a list of key terms of the subject area and create data tables. Based on the structuring of fragments of the subject area, a visual display of key terms in the form of pictograms, a visual display of key terms in the form of images, and a visual display of data tables are performed. The types of visual structures that should be used to visualize information for further use in multimedia applications are considered. The analysis of existing visual structures in desktop publishing systems and word processors is performed.To build a mechanism for visualizing information about the task as a presentation, a multimedia application is developed using Microsoft Visual Studio software, the C# programming language by using the Windows Forms application programming interface. An algorithm is proposed for separating pieces of information text that have key terms. Tabular data was visualized using the “parametric ruler” metaphorical visualization method, based on the metaphor of a slide rule.The use of the parametric ruler method on the example of data visualization for the font design of children's publications is proposed. Interaction of using the method is ensured due to the fact that the user will enter the size of the size that interests for it and will see the ratio of the values of other parameters. The practical result of the work is the creation of a multimedia application “Visualization of Publishing Standards” for the visualization of information for the font design of publications for children. The result of the software implementation is the finished multimedia applications, which, according to the standardization visualization technique in terms of prepress preparation of publications, is the final product of the third stage of the presentation of the visual for