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

NASA Center for Intelligent Robotic Systems for Space Exploration

NASA's program for the civilian exploration of space is a challenge to scientists and engineers to help maintain and further develop the United States' position of leadership in a focused sphere of space activity. Such an ambitious plan requires the contribution and further development of many scientific and technological fields. One research area essential for the success of these space exploration programs is Intelligent Robotic Systems. These systems represent a class of autonomous and semi-autonomous machines that can perform human-like functions with or without human interaction. They are fundamental for activities too hazardous for humans or too distant or complex for remote telemanipulation. To meet this challenge, Rensselaer Polytechnic Institute (RPI) has established an Engineering Research Center for Intelligent Robotic Systems for Space Exploration (CIRSSE). The Center was created with a five year $5.5 million grant from NASA submitted by a team of the Robotics and Automation Laboratories. The Robotics and Automation Laboratories of RPI are the result of the merger of the Robotics and Automation Laboratory of the Department of Electrical, Computer, and Systems Engineering (ECSE) and the Research Laboratory for Kinematics and Robotic Mechanisms of the Department of Mechanical Engineering, Aeronautical Engineering, and Mechanics (ME,AE,&M), in 1987. This report is an examination of the activities that are centered at CIRSSE

From Social Simulation to Integrative System Design

As the recent financial crisis showed, today there is a strong need to gain "ecological perspective" of all relevant interactions in socio-economic-techno-environmental systems. For this, we suggested to set-up a network of Centers for integrative systems design, which shall be able to run all potentially relevant scenarios, identify causality chains, explore feedback and cascading effects for a number of model variants, and determine the reliability of their implications (given the validity of the underlying models). They will be able to detect possible negative side effect of policy decisions, before they occur. The Centers belonging to this network of Integrative Systems Design Centers would be focused on a particular field, but they would be part of an attempt to eventually cover all relevant areas of society and economy and integrate them within a "Living Earth Simulator". The results of all research activities of such Centers would be turned into informative input for political Decision Arenas. For example, Crisis Observatories (for financial instabilities, shortages of resources, environmental change, conflict, spreading of diseases, etc.) would be connected with such Decision Arenas for the purpose of visualization, in order to make complex interdependencies understandable to scientists, decision-makers, and the general public.Comment: 34 pages, Visioneer White Paper, see http://www.visioneer.ethz.c