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At least 163 records · Page 9

Modern chemical graph theory

Abstract Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists' analysis and model development toolkit. The encoding of both experimental and simulation data is discussed at various levels of granularity of information. This is followed by a discussion of the two major classes of graph theoretical analyses: identifying connectivity patterns and partitioning methods. Measures, metrics, descriptors, and topological indices are then introduced with an emphasis upon enhancing interpretability and incorporation into physical models. Challenging data cases are described that include strategies for studying time dependence. Throughout, we incorporate recent advancements in computer science and applied mathematics that are propelling chemical graph theory into new domains of chemical study. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures

Leite, Leonardo S. G.↗

CRCNS22 Learning Rules in the Hippocampus and their Mapping to Neuromorphic Systems (Final Technical Report)

Large scale biologically-realistic computational models are key to investigating the interplay between structure and function in nervous systems, thus paving the way to new clinical methods and neuro-inspired computing solutions. This project focuses on the hippocampus, in particular the CA3-CA1 regions, due to their role in associative learning and memory, pattern separation and completion, and spatial navigation. Investigations into the neuronal organization and learning rule(s) of this circuit can shed light into how declarative memories are formed, stored, recalled and forgotten and inform computational, experimental and clinical neuroscience work. Our project aims at developing a novel data-driven methodology supported by a broad heterogeneous base of neuroscience experimental knowledge and inspired from advances in computer science and engineering. Specifically, this work will benchmark existing and new learning rules within a full-scale spiking neural network simulation of the CA3-CA1 region. The model will be based on an open-source repository, called the Hippocampome, which contains neuronal morphologies, firing patterns, synapse probabilities, and most other required parameters for all known neuron types in the rodent hippocampal formation. The model will be first trained in a supervised fashion for associative memory tasks using backpropagation through time traditionally used in computer science, enhanced with a new technique called the surrogate gradient method. This optimization method will be used to obtain a global loss minimization, but it is not biologically inspired as it assumes the use of data not locally available to the synapses. However, we propose its use as a benchmarking tool, to compare the training performance of local biologically plausible and hardware-mappable learning rules at scale. New rules or combinations will be proposed and tested as needed, based on the obtained results. Progress in this area will also drive the development of novel hardware-mappable algorithms for continual lifelong learning and categorization of new events from few presented examples. This project goes beyond the existing state-of-the-art by looking at large scale realistic neuronal circuits as networks trainable via global optimization methods such as surrogate gradient descent. The objective function of the brain that supports learning is largely unknown, but it is likely that it operates through local learning rules. Studying network trajectories around local minima as proposed in this work represents a useful strategy for understanding whether a network is training by using a specific (set of) learning rule(s). Starting from a completely untrained network is a challenging test since it is difficult to determine how the learning rule affects the trajectory of the network. This interdisciplinary project will help understand what rule governs learning in these regions or if multiple learning rules are involved. The work will develop a robust methodology to measure if the network is converging to the target solution, oscillating around it, or diverging away.

59 BASIC BIOLOGICAL SCIENCES↗

A synthetic design environment for ship design

Rapid advances in computer science and information system technology have made possible the creation of synthetic design environments (SDE) which use virtual prototypes to increase the efficiency and agility of the design process. This next generation of computer-based design tools will rely heavily on simulation and advanced visualization techniques to enable integrated product and process teams to concurrently conceptualize, design, and test a product and its fabrication processes. This paper summarizes a successful demonstration of the feasibility of using a simulation based design environment in the shipbuilding industry. As computer science and information science technologies have evolved, there have been many attempts to apply and integrate the new capabilities into systems for the improvement of the process of design. We see the benefits of those efforts in the abundance of highly reliable, technologically complex products and services in the modern marketplace. Furthermore, the computer-based technologies have been so cost effective that the improvements embodied in modern products have been accompanied by lowered costs. Today the state-of-the-art in computerized design has advanced so dramatically that the focus is no longer on merely improving design methodology; rather the goal is to revolutionize the entire process by which complex products are conceived, designed, fabricated, tested, deployed, operated, maintained, refurbished and eventually decommissioned. By concurrently addressing all life-cycle issues, the basic decision making process within an enterprise will be improved dramatically, leading to new levels of quality, innovation, efficiency, and customer responsiveness. By integrating functions and people with an enterprise, such systems will change the fundamental way American industries are organized, creating companies that are more competitive, creative, and productive.

Chipman, Richard R.↗

Multidisciplinary Design Technology Development: A Comparative Investigation of Integrated Aerospace Vehicle Design Tools

This research effort is a joint program between the Departments of Aerospace and Mechanical Engineering and the Computer Science and Engineering Department at the University of Notre Dame. Three Principal Investigators; Drs. Renaud, Brockman and Batill directed this effort. During the four and a half year grant period, six Aerospace and Mechanical Engineering Ph.D. students and one Masters student received full or partial support, while four Computer Science and Engineering Ph.D. students and one Masters student were supported. During each of the summers up to four undergraduate students were involved in related research activities. The purpose of the project was to develop a framework and systematic methodology to facilitate the application of Multidisciplinary Design Optimization (N4DO) to a diverse class of system design problems. For all practical aerospace systems, the design of a systems is a complex sequence of events which integrates the activities of a variety of discipline "experts" and their associated "tools". The development, archiving and exchange of information between these individual experts is central to the design task and it is this information which provides the basis for these experts to make coordinated design decisions (i.e., compromises and trade-offs) - resulting in the final product design. Grant efforts focused on developing and evaluating frameworks for effective design coordination within a MDO environment. Central to these research efforts was the concept that the individual discipline "expert", using the most appropriate "tools" available and the most complete description of the system should be empowered to have the greatest impact on the design decisions and final design. This means that the overall process must be highly interactive and efficiently conducted if the resulting design is to be developed in a manner consistent with cost and time requirements. The methods developed as part of this research effort include; extensions to a sensitivity based Concurrent Subspace Optimization (CSSO) MDO algorithm; the development of a neural network response surface based CSSO-MDO algorithm; and the integration of distributed computing and process scheduling into the MDO environment. This report overviews research efforts in each of these focus. A complete bibliography of research produced with support of this grant is attached.

Renaud, John E.↗

Building Multi-Discipline, Multi-Format Digital Libraries Using Clusters and Buckets

Our objective was to study the feasibility of extending the Dienst protocol to enable a multi-discipline, multi-format digital library. We implemented two new technologies: cluster functionality and publishing buckets. We have designed a possible implementation of clusters and buckets, and have prototyped some aspects of the resultant digital library. Currently, digital libraries are segregated by the disciplines they serve (computer science, aeronautics, etc.), and by the format of their holdings (reports, software, datasets, etc.). NCSTRL+ is a multi-discipline, multi-format digital library (DL) prototype created to explore the feasibility of the design and implementation issues involved with created a unified, canonical scientific and technical information (STI) DL. NCSTRL+ is based on the Networked Computer Science Technical Report Library (NCSTRL), a World Wide Web (WWW) accessible DL that provides access to over 80 university departments and laboratories. We have extended the Dienst protocol (version 4.1.8), the protocol underlying NCSTRL, to provide the ability to cluster independent collections into a logically centralized DL based upon subject category classification, type of organization, and genre of material. The concept of buckets provides a mechanism for publishing and managing logically linked entities with multiple data formats.

Nelson, Michael L.↗

RIACS

The Research Institute for Advanced Computer Science (RIACS) was established by the Universities Space Research Association (USRA) at the NASA Ames Research Center (ARC) on June 6, 1983. RIACS is privately operated by USRA, a consortium of universities that serves as a bridge between NASA and the academic community. Under a five-year co-operative agreement with NASA, research at RIACS is focused on areas that are strategically enabling to the Ames Research Center's role as NASA's Center of Excellence for Information Technology. The primary mission of RIACS is charted to carry out research and development in computer science. This work is devoted in the main to tasks that are strategically enabling with respect to NASA's bold mission in space exploration and aeronautics. There are three foci for this work: (1) Automated Reasoning. (2) Human-Centered Computing. and (3) High Performance Computing and Networking. RIACS has the additional goal of broadening the base of researcher in these areas of importance to the nation's space and aeronautics enterprises. Through its visiting scientist program, RIACS facilitates the participation of university-based researchers, including both faculty and students, in the research activities of NASA and RIACS. RIACS researchers work in close collaboration with NASA computer scientists on projects such as the Remote Agent Experiment on Deep Space One mission, and Super-Resolution Surface Modeling.

Moore, Robert C.↗

RIACS

The Research Institute for Advanced Computer Science (RIACS) was established by the Universities Space Research Association (USRA) at the NASA Ames Research Center (ARC) on June 6, 1983. RIACS is privately operated by USRA, a consortium of universities that serves as a bridge between NASA and the academic community. Under a five-year co-operative agreement with NASA, research at RIACS is focused on areas that are strategically enabling to the Ames Research Center's role as NASA's Center of Excellence for Information Technology. Research is carried out by a staff of full-time scientist,augmented by visitors, students, post doctoral candidates and visiting university faculty. The primary mission of RIACS is charted to carry out research and development in computer science. This work is devoted in the main to tasks that are strategically enabling with respect to NASA's bold mission in space exploration and aeronautics. There are three foci for this work: Automated Reasoning. Human-Centered Computing. and High Performance Computing and Networking. RIACS has the additional goal of broadening the base of researcher in these areas of importance to the nation's space and aeronautics enterprises. Through its visiting scientist program, RIACS facilitates the participation of university-based researchers, including both faculty and students, in the research activities of NASA and RIACS. RIACS researchers work in close collaboration with NASA computer scientists on projects such as the Remote Agent Experiment on Deep Space One mission, and Super-Resolution Surface Modeling.

Moore, Robert C.↗

PLOT3D Export Tool for Tecplot

The PLOT3D export tool for Tecplot solves the problem of modified data being impossible to output for use by another computational science solver. The PLOT3D Exporter add-on enables the use of the most commonly available visualization tools to engineers for output of a standard format. The exportation of PLOT3D data from Tecplot has far reaching effects because it allows for grid and solution manipulation within a graphical user interface (GUI) that is easily customized with macro language-based and user-developed GUIs. The add-on also enables the use of Tecplot as an interpolation tool for solution conversion between different grids of different types. This one add-on enhances the functionality of Tecplot so significantly, it offers the ability to incorporate Tecplot into a general suite of tools for computational science applications as a 3D graphics engine for visualization of all data. Within the PLOT3D Export Add-on are several functions that enhance the operations and effectiveness of the add-on. Unlike Tecplot output functions, the PLOT3D Export Add-on enables the use of the zone selection dialog in Tecplot to choose which zones are to be written by offering three distinct options - output of active, inactive, or all zones (grid blocks). As the user modifies the zones to output with the zone selection dialog, the zones to be written are similarly updated. This enables the use of Tecplot to create multiple configurations of a geometry being analyzed. For example, if an aircraft is loaded with multiple deflections of flaps, by activating and deactivating different zones for a specific flap setting, new specific configurations of that aircraft can be easily generated by only writing out specific zones. Thus, if ten flap settings are loaded into Tecplot, the PLOT3D Export software can output ten different configurations, one for each flap setting.

Alter, Stephen↗

Formal Modeling of Multi-Agent Systems using the Pi-Calculus and Epistemic Logic

Multi-agent systems have become important recently in computer science, especially in artificial intelligence (AI). We allow a broad sense of agent, but require at least that an agent has some measure of autonomy and interacts with other agents via some kind of agent communication language. We are concerned in this paper with formal modeling of multi-agent systems, with emphasis on communication. We propose for this purpose to use the pi-calculus, an extension of the process algebra CCS. Although the literature on the pi-calculus refers to agents, the term is used there in the sense of a process in general. It is our contention, however, that viewing agents in the AI sense as agents in the pi-calculus sense affords significant formal insight. One formalism that has been applied to agents in the AI sense is epistemic logic, the logic of knowledge. The success of epistemic logic in computer science in general has come in large part from its ability to handle concepts of knowledge that apply to groups. We maintain that the pi-calculus affords a natural yet rigorous means by which groups that are significant to epistemic logic may be identified, encapsulated, structured into hierarchies, and restructured in a principled way. This paper is organized as follows: Section 2 introduces the pi-calculus; Section 3 takes a scenario from the classical paper on agent-oriented programming [Sh93] and translates it into a very simple subset of the n-calculus; Section 4 then shows how more sophisticated features of the pi-calculus may bc brought into play; Section 5 discusses how the pi-calculus may be used to define groups for epistemic logic; and Section 6 is the conclusion.

Rorie, Toinette↗

Flight Dynamics Mission Support and Quality Assurance Process

This paper summarizes the method of the Computer Sciences Corporation Flight Dynamics Operation (FDO) quality assurance approach to support the National Aeronautics and Space Administration Goddard Space Flight Center Flight Dynamics Support Branch. Historically, a strong need has existed for developing systematic quality assurance using methods that account for the unique nature and environment of satellite Flight Dynamics mission support. Over the past few years FDO has developed and implemented proactive quality assurance processes applied to each of the six phases of the Flight Dynamics mission support life cycle: systems and operations concept, system requirements and specifications, software development support, operations planing and training, launch support, and on-orbit mission operations. Rather than performing quality assurance as a final step after work is completed, quality assurance has been built in as work progresses in the form of process assurance. Process assurance activities occur throughout the Flight Dynamics mission support life cycle. The FDO Product Assurance Office developed process checklists for prephase process reviews, mission team orientations, in-progress reviews, and end-of-phase audits. This paper will outline the evolving history of FDO quality assurance approaches, discuss the tailoring of Computer Science Corporations's process assurance cycle procedures, describe some of the quality assurance approaches that have been or are being developed, and present some of the successful results.

Oh, InHwan↗

Real-Time Very High-Resolution Regional 4D Assimilation in Supporting CRYSTAL-FACE Experiment

To better understand tropical cirrus cloud physical properties and formation processes with a view toward the successful modeling of the Earth's climate, the CRYSTAL-FACE (Cirrus Regional Study of Tropical Anvils and Cirrus Layers - Florida Area Cirrus Experiment) field experiment took place over southern Florida from 1 July to 29 July 2002. During the entire field campaign, a very high-resolution numerical weather prediction (NWP) and assimilation system was performed in support of the mission with supercomputing resources provided by NASA Center for Computational Sciences (NCCS). By using NOAA NCEP Eta forecast for boundary conditions and as a first guess for initial conditions assimilated with all available observations, two nested 15/3 km grids are employed over the CRYSTAL-FACE experiment area. The 15-km grid covers the southeast US domain, and is run two times daily for a 36-hour forecast starting at 0000 UTC and 1200 UTC. The nested 3-km grid covering only southern Florida is used for 9-hour and 18-hour forecasts starting at 1500 and 0600 UTC, respectively. The forecasting system provided more accurate and higher spatial and temporal resolution forecasts of 4-D atmospheric fields over the experiment area than available from standard weather forecast models. These forecasts were essential for flight planning during both the afternoon prior to a flight day and the morning of a flight day. The forecasts were used to help decide takeoff times and the most optimal flight areas for accomplishing the mission objectives. See more detailed products on the web site http://asd-www.larc.nasa.gov/mode/crystal. The model/assimilation output gridded data are archived on the NASA Center for Computational Sciences (NCCS) UniTree system in the HDF format at 30-min intervals for real-time forecasts or 5-min intervals for the post-mission case studies. Particularly, the data set includes the 3-D cloud fields (cloud liquid water, rain water, cloud ice, snow and graupe/hail).

Wang, Donghai↗

Correlative visualization techniques for multidimensional data

Critical to the understanding of data is the ability to provide pictorial or visual representation of those data, particularly in support of correlative data analysis. Despite the advancement of visualization techniques for scientific data over the last several years, there are still significant problems in bringing today's hardware and software technology into the hands of the typical scientist. For example, there are other computer science domains outside of computer graphics that are required to make visualization effective such as data management. Well-defined, flexible mechanisms for data access and management must be combined with rendering algorithms, data transformation, etc. to form a generic visualization pipeline. A generalized approach to data visualization is critical for the correlative analysis of distinct, complex, multidimensional data sets in the space and Earth sciences. Different classes of data representation techniques must be used within such a framework, which can range from simple, static two- and three-dimensional line plots to animation, surface rendering, and volumetric imaging. Static examples of actual data analyses will illustrate the importance of an effective pipeline in data visualization system.

Treinish, Lloyd A.↗

NCCS High Performance GMRES Mixed Precision

HPG-MxP is a software package that performs a fixed number of multigrid preconditioned (using a Gauss-Seidel smoother) Generalized minimal residual (PGMRES) iterations in order to solve a possibly nonsymmetric large sparse linear system of equations. It is designed to be a benchmark to measure a computer's performance for sparse linear algebra workloads typical in scientific computing while allowing the use of mixed precision methods. The solution is required to have convergence characteristics and accuracy similar to double precision GMRES. It is based on the High Performance Conjugate Gradient Benchmark (HPCG) which restricts all implementations to use only the IEEE double precision format (FP64). The original implementation (https://github.com/hpg-mxp/hpg-mxp) was written by Ichitaro Yamazaki, Jennifer Loe, Christian Glusa, Sivasankaran Rajamanickam, Piotr Luszczek, and Jack Dongarra. Please refer to that repository for documentation on the original implementation. This version is maintained by the National Center for Computational Sciences at Oak Ridge National Laboratory. It is highly scalable and optimized for Oak Ridge Leadership Computing Facility (OLCF) systems, particularly Frontier.

Kashi, Aditya [Oak Ridge National Laboratory (ORNL↗

The science of computing - Parallel computation

Although parallel computation architectures have been known for computers since the 1920s, it was only in the 1970s that microelectronic components technologies advanced to the point where it became feasible to incorporate multiple processors in one machine. Concommitantly, the development of algorithms for parallel processing also lagged due to hardware limitations. The speed of computing with solid-state chips is limited by gate switching delays. The physical limit implies that a 1 Gflop operational speed is the maximum for sequential processors. A computer recently introduced features a 'hypercube' architecture with 128 processors connected in networks at 5, 6 or 7 points per grid, depending on the design choice. Its computing speed rivals that of supercomputers, but at a fraction of the cost. The added speed with less hardware is due to parallel processing, which utilizes algorithms representing different parts of an equation that can be broken into simpler statements and processed simultaneously. Present, highly developed computer languages like FORTRAN, PASCAL, COBOL, etc., rely on sequential instructions. Thus, increased emphasis will now be directed at parallel processing algorithms to exploit the new architectures.

Denning, P. J.↗

The science of computing - The evolution of parallel processing

The present paper is concerned with the approaches to be employed to overcome the set of limitations in software technology which impedes currently an effective use of parallel hardware technology. The process required to solve the arising problems is found to involve four different stages. At the present time, Stage One is nearly finished, while Stage Two is under way. Tentative explorations are beginning on Stage Three, and Stage Four is more distant. In Stage One, parallelism is introduced into the hardware of a single computer, which consists of one or more processors, a main storage system, a secondary storage system, and various peripheral devices. In Stage Two, parallel execution of cooperating programs on different machines becomes explicit, while in Stage Three, new languages will make parallelism implicit. In Stage Four, there will be very high level user interfaces capable of interacting with scientists at the same level of abstraction as scientists do with each other.

Denning, P. J.↗

The Science of Computing: Virtual Memory

In the March-April issue, I described how a computer's storage system is organized as a hierarchy consisting of cache, main memory, and secondary memory (e.g., disk). The cache and main memory form a subsystem that functions like main memory but attains speeds approaching cache. What happens if a program and its data are too large for the main memory? This is not a frivolous question. Every generation of computer users has been frustrated by insufficient memory. A new line of computers may have sufficient storage for the computations of its predecessor, but new programs will soon exhaust its capacity. In 1960, a longrange planning committee at MIT dared to dream of a computer with 1 million words of main memory. In 1985, the Cray-2 was delivered with 256 million words. Computational physicists dream of computers with 1 billion words. Computer architects have done an outstanding job of enlarging main memories yet they have never kept up with demand. Only the shortsighted believe they can.

Denning, Peter J.↗

The Science of Computing: Expert Systems

The creative urge of human beings is coupled with tremendous reverence for logic. The idea that the ability to reason logically--to be rational--is closely tied to intelligence was clear in the writings of Plato. The search for greater understanding of human intelligence led to the development of mathematical logic, the study of methods of proving the truth of statements by manipulating the symbols in which they are written without regard to the meanings of those symbols. By the nineteenth century a search was under way for a universal system of logic, one capable of proving anything provable in any other system.

Denning, Peter J.↗

Dynamic Load Balancing for Adaptive Unstructured Grids

Dynamic mesh adaptation on unstructured grids is a powerful tool for computing unsteady three-dimensional problems that require grid modifications to efficiently resolve solution features. By locally refining and coarsening the mesh to capture phenomena of interest, such procedures make standard computational methods more cost effective. Highly refined meshes are required to accurately capture shock waves, contact discontinuities, vortices, and shear layers in fluid flow problems. Adaptive meshes have also proved to be useful in several other areas of computational science and engineering like computer vision and graphics, semiconductor device modeling, and structural mechanics. Local mesh adaptation provides the opportunity to obtain solutions that are comparable to those obtained on globally-refined grids but at a much lower cost. Additional information is contained in the original extended abstract.

Biswas, Rupak↗