Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Nanoinformatics: developing new computing applications for nanomedicine

Nanoinformatics has recently emerged to address the need of computing applications at the nano level. In this regard, the authors have participated in various initiatives to identify its concepts, foundations and challenges. While nanomaterials open up the possibility for developing new devices in many industrial and scientific areas, they also offer breakthrough perspectives for the prevention, diagnosis and treatment of diseases. In this paper, we analyze the different aspects of nanoinformatics and suggest five research topics to help catalyze new research and development in the area, particularly focused on nanomedicine. We also encompass the use of informatics to further the biological and clinical applications of basic research in nanoscience and nanotechnology, and the related concept of an extended ?nanotype? to coalesce information related to nanoparticles. We suggest how nanoinformatics could accelerate developments in nanomedicine, similarly to what happened with the Human Genome and other -omics projects, on issues like exchanging modeling and simulation methods and tools, linking toxicity information to clinical and personal databases or developing new approaches for scientific ontologies, among many others

CoCalc as a Learning Tool for Neural Network Simulation in the Special Course "Foundations of Mathematic Informatics"

The role of neural network modeling in the learning content of the special course "Foundations of Mathematical Informatics" was discussed. The course was developed for the students of technical universities - future IT-specialists and directed to breaking the gap between theoretic computer science and it's applied applications: software, system and computing engineering. CoCalc was justified as a learning tool of mathematical informatics in general and neural network modeling in particular. The elements of technique of using CoCalc at studying topic "Neural network and pattern recognition" of the special course "Foundations of Mathematic Informatics" are shown. The program code was presented in a CoffeeScript language, which implements the basic components of artificial neural network: neurons, synaptic connections, functions of activations (tangential, sigmoid, stepped) and their derivatives, methods of calculating the network's weights, etc. The features of the Kolmogorov-Arnold representation theorem application were discussed for determination the architecture of multilayer neural networks. The implementation of the disjunctive logical element and approximation of an arbitrary function using a three-layer neural network were given as an examples. According to the simulation results, a conclusion was made as for the limits of the use of constructed networks, in which they retain their adequacy. The framework topics of individual research of the artificial neural networks is proposed.Comment: 16 pages, 3 figures, Proceedings of the 13th International Conference on ICT in Education, Research and Industrial Applications. Integration, Harmonization and Knowledge Transfer (ICTERI, 2018

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

A State-of-the-art Integrated Transportation Simulation Platform

Nowadays, universities and companies have a huge need for simulation and modelling methodologies. In the particular case of traffic and transportation, making physical modifications to the real traffic networks could be highly expensive, dependent on political decisions and could be highly disruptive to the environment. However, while studying a specific domain or problem, analysing a problem through simulation may not be trivial and may need several simulation tools, hence raising interoperability issues. To overcome these problems, we propose an agent-directed transportation simulation platform, through the cloud, by means of services. We intend to use the IEEE standard HLA (High Level Architecture) for simulators interoperability and agents for controlling and coordination. Our motivations are to allow multiresolution analysis of complex domains, to allow experts to collaborate on the analysis of a common problem and to allow co-simulation and synergy of different application domains. This paper will start by presenting some preliminary background concepts to help better understand the scope of this work. After that, the results of a literature review is shown. Finally, the general architecture of a transportation simulation platform is proposed

Using the Proteus virtual environment to train future IT professionals

Abstract. Based on literature review it was established that the use of augmented reality as an innovative technology of student training occurs in following directions: 3D image rendering; recognition and marking of real objects; interaction of a virtual object with a person in real time. The main advantages of using AR and VR in the educational process are highlighted: clarity, ability to simulate processes and phenomena, integration of educational disciplines, building an open education system, increasing motivation for learning, etc. It has been found that in the field of physical process modelling the Proteus Physics Laboratory is a popular example of augmented reality. Using the Proteus environment allows to visualize the functioning of the functional nodes of the computing system at the micro level. This is especially important for programming systems with limited resources, such as microcontrollers in the process of training future IT professionals. Experiment took place at Borys Grinchenko Kyiv University and Sumy State Pedagogical University named after A. S. Makarenko with students majoring in Computer Science (field of knowledge is Secondary Education (Informatics)). It was found that computer modelling has a positive effect on mastering the basics of microelectronics. The ways of further scientific researches for grounding, development and experimental verification of forms, methods and augmented reality, and can be used in the professional training of future IT specialists are outlined in the article