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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3

Robust A-Optimal Experimental Design for Sensor Placement in Bayesian Linear Inverse Problems

Optimal design of experiments for Bayesian inverse problems has recently gained wide popularity and attracted much attention, especially in the computational science and Bayesian inversion communities. An optimal design maximizes a predefined utility function that is formulated in terms of the elements of an inverse problem, an example being optimal sensor placement for parameter identification. The state-of-the-art algorithmic approaches following this simple formulation generally overlook misspecification of the elements of the inverse problem, such as the prior or the measurement uncertainties. This work presents an efficient algorithmic approach for designing optimal experimental design schemes for Bayesian linear inverse problems such that the optimal design is robust to misspecification of elements of the inverse problem. Specifically, we consider a worst-case scenario approach for the uncertain or misspecified parameters, formulate robust objectives, and propose an algorithmic approach for optimizing such objectives. Furthermore, both relaxation and stochastic solution approaches are discussed with detailed analysis and insight into the interpretation of the problem and the proposed algorithmic approach. Extensive numerical experiments to validate and analyze the proposed approach are carried out for sensor placement in a parameter identification problem.

Bayesian inverse problems↗

Network Slicing for Federated Learning in Operational Technology Environment

Industrial Control Systems (ICS) and Supervisory Control and Data Acquisition (SCADA) environments are essential to modern infrastructure, facing challenges in ensuring low-latency, high-throughput communication while mitigating cyber threats. This paper presents a framework integrating Federated Learning (FL) and network slicing with Quality of Service (QoS) to enable real-time monitoring without disrupting OT operations. Leveraging digital twin technology and Network Function Virtualization (NFV), the architecture supports predictive analytics and Industry 4.0 requirements. FL facilitates decentralized model training, preserving data privacy and scalability, though it introduces potential throughput constraints. Network slicing addresses this by creating dedicated virtualized segments optimized for performance and security. Advanced fault tolerance at the container and instance levels enhances system reliability. The proposed architecture ensures high throughput, low latency, and secure orchestration for real-time anomaly detection in OT networks. Performance evaluations validate its efficiency in throughput, deployment, and learning accuracy, providing a robust foundation for future ICS automation and data-driven decision-making.

Delgado, Brian G. Rodiles [University of Texas at ↗

Hands-On Computer Science: The Array of Things Experimental Urban Instrument

Chicago's Array of Things (AoT) project is aptly described as a technology experiment or a "smart city" prototype. The concept of such an extensible "instrument" arose within a larger translational research vision applying computer science and engineering research for the multidimensional benefit of people and communities in cities. The AoT project hypothesized that wireless intelligent sensor networks could enable both quantitative social science and urban monitoring while also stimulating youth interest in science and technology. Successful deployment of such sensor networks could provide open data from urban measurements not only in support of diverse research questions-in environmental dynamics, urban architecture, engineering, and social sciences-but also informing community groups and city planners. Further, the AoT project and its successor SAGE project are a computer science and engineering experiment, but its success is inextricably tied to community engagement and experiential education. Simply put, community acceptance is a prerequisite to installing and testing the instrument.

97 MATHEMATICS AND COMPUTING↗

A Case Study of Multimodal, Multi-institutional Data Management for the Combinatorial Materials Science Community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially true for combinatorial materials science, where advancements in automation of experimental workflows have produced datasets that are often too large and too complex for human reasoning. The data management challenge is further compounded by the multimodal and multi-institutional nature of these datasets, as they tend to be distributed across multiple institutions and can vary substantially in format, size, and content. Furthermore, modern materials engineering requires the tuning of not only composition but also of phase and microstructure to elucidate processing–structure–property–performance relationships. To adequately map a materials design space from such datasets, an ideal materials data infrastructure would contain data and metadata describing (i) synthesis and processing conditions, (ii) characterization results, and (iii) property and performance measurements. In this work, we present a case study for the low-barrier development of such a dashboard that enables standardized organization, analysis, and visualization of a large data lake consisting of combinatorial datasets of synthesis and processing conditions, X-ray diffraction patterns, and materials property measurements generated at several different institutions. While this dashboard was developed specifically for data-driven thermoelectric materials discovery, we envision the adaptation of this prototype to other materials applications, and, more ambitiously, future integration into an all-encompassing materials data management infrastructure.

36 MATERIALS SCIENCE↗

US Department of Energy, Office of Science, High-Performance Computing Facility 2024 Operational Assessment Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure to the US Department of Energy (DOE) computing community. As a DOE Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through effective allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world.

97 MATHEMATICS AND COMPUTING↗

Grid Technology as a Cyberinfrastructure for Delivering High-End Services to the Earth and Space Science Community

Grid technology consists of middleware that permits distributed computations, data and sensors to be seamlessly integrated into a secure, single-sign-on processing environment. In &is environment, a user has to identify and authenticate himself once to the grid middleware, and then can utilize any of the distributed resources to which he has been,panted access. Grid technology allows resources that exist in enterprises that are under different administrative control to be securely integrated into a single processing environment The grid community has adopted commercial web services technology as a means for implementing persistent, re-usable grid services that sit on top of the basic distributed processing environment that grids provide. These grid services can then form building blocks for even more complex grid services. Each grid service is characterized using the Web Service Description Language, which provides a description of the interface and how other applications can access it. The emerging Semantic grid work seeks to associates sufficient semantic information with each grid service such that applications wii1 he able to automatically select, compose and if necessary substitute available equivalent services in order to assemble collections of services that are most appropriate for a particular application. Grid technology has been used to provide limited support to various Earth and space science applications. Looking to the future, this emerging grid service technology can provide a cyberinfrastructures for both the Earth and space science communities. Groups within these communities could transform those applications that have community-wide applicability into persistent grid services that are made widely available to their respective communities. In concert with grid-enabled data archives, users could easily create complex workflows that extract desired data from one or more archives and process it though an appropriate set of widely distributed grid services discovered using semantic grid technology. As required, high-end computational resources could be drawn from available grid resource pools. Using grid technology, this confluence of data, services and computational resources could easily be harnessed to transform data from many different sources into a desired product that is delivered to a user's workstation or to a web portal though which it could be accessed by its intended audience.

Hinke, Thomas H.↗

MERRA Analytic Services: Meeting the Big Data Challenges of Climate Science Through Cloud-enabled Climate Analytics-as-a-service

Climate science is a Big Data domain that is experiencing unprecedented growth. In our efforts to address the Big Data challenges of climate science, we are moving toward a notion of Climate Analytics-as-a-Service (CAaaS). We focus on analytics, because it is the knowledge gained from our interactions with Big Data that ultimately produce societal benefits. We focus on CAaaS because we believe it provides a useful way of thinking about the problem: a specialization of the concept of business process-as-a-service, which is an evolving extension of IaaS, PaaS, and SaaS enabled by Cloud Computing. Within this framework, Cloud Computing plays an important role; however, we it see it as only one element in a constellation of capabilities that are essential to delivering climate analytics as a service. These elements are essential because in the aggregate they lead to generativity, a capacity for self-assembly that we feel is the key to solving many of the Big Data challenges in this domain. MERRA Analytic Services (MERRAAS) is an example of cloud-enabled CAaaS built on this principle. MERRAAS enables MapReduce analytics over NASAs Modern-Era Retrospective Analysis for Research and Applications (MERRA) data collection. The MERRA reanalysis integrates observational data with numerical models to produce a global temporally and spatially consistent synthesis of 26 key climate variables. It represents a type of data product that is of growing importance to scientists doing climate change research and a wide range of decision support applications. MERRAAS brings together the following generative elements in a full, end-to-end demonstration of CAaaS capabilities: (1) high-performance, data proximal analytics, (2) scalable data management, (3) software appliance virtualization, (4) adaptive analytics, and (5) a domain-harmonized API. The effectiveness of MERRAAS has been demonstrated in several applications. In our experience, Cloud Computing lowers the barriers and risk to organizational change, fosters innovation and experimentation, facilitates technology transfer, and provides the agility required to meet our customers' increasing and changing needs. Cloud Computing is providing a new tier in the data services stack that helps connect earthbound, enterprise-level data and computational resources to new customers and new mobility-driven applications and modes of work. For climate science, Cloud Computing's capacity to engage communities in the construction of new capabilies is perhaps the most important link between Cloud Computing and Big Data.

Data Analytics↗

NASA Computational Case Study: Spectral Energy Distribution Fitting

The need for faster, more efficient algorithms is an important aspect of scientific computing. Generally, scientists are only exposed to computational issues that arise in their field. Thus, collaboration between a numerical analyst and a scientist is becoming necessary for scientific computing. The purpose of this case study is to expose computer scientists to processes that an astronomer would use to obtain useful results from raw data. For example, astronomers are interested in determining the properties of galaxies and measuring changes in those properties as a function of time throughout cosmic history. To do so, they use certain models that are designed and refined over time via observations at different wavelengths of the light spectrum. The process of matching these models with observed data from studying celestial bodies is referred to as Spectral Energy Distribution (SED) fitting. In this case study, we learn how to perform the SED fit. This process requires knowledge of both the astronomical and computational issues involved when fitting flux, the total energy from a source as seen from Earth, to a set of physical templates. Once a fit is complete, one can classify the source and estimate a number of physical parameters. The goal is to demonstrate how the computer science skill set can be used in the scientific community and to possibly improve one or more of the computational aspects of this problem. The following provides some background on the astronomy issues, including information on the spectral energy distribution and related physical parameters, and the computational issues, including the fitting procedure..

modeling↗

Machine Learning-Based Atmospheric Phenomena Detection Platform

As the number of Earth pointing satellites has increased over the last several decades, the data volume retrieved from instruments onboard these satellites has also increased. It is expected that this trend will continue as more data intensive missions and small satellite constellations are launched. Currently, feature detection - namely atmospheric phenomena - in these datasets is performed manually and is thus not scalable with the growing data archives. Recent advancements in computational efficiency allow for the Earth science community to leverage machine learning to identify interesting atmospheric phenomena. Given the wide range of distinctive features in various atmospheric phenomena, a specialized machine learning model is required for accurate detection of these phenomena independently. The Phenomena Portal, developed at NASA IMPACT, is designed to provide visualization for the output from these machine learning models. In addition, detected events for each atmospheric phenomena are stored in a database that can be used to more easily use/subset larger spatiotemporal datasets. The user interface also incorporates additional features to enhance the user experience including spatiotemporal analysis, multiple base layer images, and a slider to filter events with lower probabilities of positive detection. Each detection supports user feedback on whether the detection is true or false that can then be stored and used to improve the machine learning model performance.

Gurung, Iksha↗

Distinguished honors for LANL ASC program associates: E.O. Lawrence Awards and Laboratory Fellow Appointments

LANL ASC program associates have been honored as recipients of highly competitive scientific achievement awards. Luis Chacon and Dana Dattelbaum received DOE E.O. Lawrence awards in 2021 and 2020, respectively. Tim Germann, Lin Yin, Ricardo Lebensohn and Hui Li were four of nine LANL Laboratory Fellows appointed for membership in 2022. Each of these awardees has been an influential technical leader in computational sciences impacting both the ASC program and international scientific communities.

97 MATHEMATICS AND COMPUTING↗

Fusion Energy Sciences Network Requirements Review: Mild-cycle Update

The US Department of Energy (DOE) Office of Science (SC) world-class research infrastructure provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. The continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The Tables of Aerosol Optics (TAO) Project

The Table of Aerosol Optics (TAO) project is a community repository of optics computations (extinction, absorption, single-scatter albedo, lidar ratio, etc) that are useful for global models and remote sensing applications. TAO expands upon historical efforts (e.g., Hess et al., 1998) by building an open database that uses recent measurements and new computational techniques for non-spherical particles. The ‘open’ aspect of TAO is important, since the size distributions, hygroscopicities, refractive indices, and morphological recommendations of today will undoubtedly yield to different values in the future; the open framework of TAO allows scientists to keep adding new computations to the database as the science evolves. TAO is meant to be a community repository where specialists can put their computations for other scientists to use. So for instance, some groups are advancing new techniques that can accommodate complex fractal aggregates of black carbon, other groups are working on realistic irregular shapes for mineral dust, and different groups are updating the hygroscopicity of various aerosol types using new techniques. The TAO database gives these scientists a place to distribute their products. As TAO grows, modelers and remote sensing specialists will look to TAO as a place to find a wide variety of choices for testing. Meanwhile, global modelers can also use TAO to lobby for new tables that accommodate their needs. Eventually, TAO will provide mass extinction coefficients, mass absorption coefficients, lidar ratios, etc., at popular remote sensing and global modeling wavelengths (0.25-40 µm) for all pertinent species (sulfate, sea salt, BC, OC, BrC, dust, etc.). TAO will also accept computations for aerosol ‘type’ (e.g., biomass burning, urban, background, etc.) that may include regional and seasonal variability. Multiple tables may be created for each species or type to account for the multiple valid size distributions, hygroscopicities, complex refractive indices, and shapes that can be found in the literature.

Greg Schuster↗

The Tables of Aerosol Optics (TAO) Project

The Table of Aerosol Optics (TAO) project is a community repository of optics computations (extinction, absorption, single-scatter albedo, lidar ratio, etc) that are useful for global models and remote sensing applications. TAO expands upon historical efforts (e.g., Hess et al., 1998) by building an open database that uses recent measurements and new computational techniques for non-spherical particles. The ‘open’ aspect of TAO is important, since the size distributions, hygroscopicities, refractive indices, and morphological recommendations of today will undoubtedly yield to different values in the future; the open framework of TAO allows scientists to keep adding new computations to the database as the science evolves. TAO is meant to be a community repository where specialists can put their computations for other scientists to use. So for instance, some groups are advancing new techniques that can accommodate complex fractal aggregates of black carbon, other groups are working on realistic irregular shapes for mineral dust, and different groups are updating the hygroscopicity of various aerosol types using new techniques. The TAO database gives these scientists a place to distribute their products. As TAO grows, modelers and remote sensing specialists will look to TAO as a place to find a wide variety of choices for testing. Meanwhile, global modelers can also use TAO to lobby for new tables that accommodate their needs. Eventually, TAO will provide mass extinction coefficients, mass absorption coefficients, lidar ratios, etc., at popular remote sensing and global modeling wavelengths (0.25-40 µm) for all pertinent species (sulfate, sea salt, BC, OC, BrC, dust, etc.). TAO will also accept computations for aerosol ‘type’ (e.g., biomass burning, urban, background, etc.) that may include regional and seasonal variability. Multiple tables may be created for each species or type to account for the multiple valid size distributions, hygroscopicities, complex refractive indices, and shapes that can be found in the literature.

Elisabeth Andrews↗

The Tables of Aerosol Optics (TAO) Project

The Table of Aerosol Optics (TAO) project is a community repository of optics computations (extinction, absorption, single-scatter albedo, lidar ratio, etc) that are useful for global models and remote sensing applications. TAO expands upon historical efforts (e.g., Hess et al., 1998) by building an open database that uses recent measurements and new computational techniques for non-spherical particles. The ‘open’ aspect of TAO is important, since the size distributions, hygroscopicities, refractive indices, and morphological recommendations of today will undoubtedly yield to different values in the future; the open framework of TAO allows scientists to keep adding new computations to the database as the science evolves. TAO is meant to be a community repository where specialists can put their computations for other scientists to use. So for instance, some groups are advancing new techniques that can accommodate complex fractal aggregates of black carbon, other groups are working on realistic irregular shapes for mineral dust, and different groups are updating the hygroscopicity of various aerosol types using new techniques. The TAO database gives these scientists a place to distribute their products. As TAO grows, modelers and remote sensing specialists will look to TAO as a place to find a wide variety of choices for testing. Meanwhile, global modelers can also use TAO to lobby for new tables that accommodate their needs. Eventually, TAO will provide mass extinction coefficients, mass absorption coefficients, lidar ratios, etc., at popular remote sensing and global modeling wavelengths (0.25-40 µm) for all pertinent species (sulfate, sea salt, BC, OC, BrC, dust, etc.). TAO will also accept computations for aerosol ‘type’ (e.g., biomass burning, urban, background, etc.) that may include regional and seasonal variability. Multiple tables may be created for each species or type to account for the multiple valid size distributions, hygroscopicities, complex refractive indices, and shapes that can be found in the literature.

Greg Schuster↗

The NASA Science Internet: An integrated approach to networking

An integrated approach to building a networking infrastructure is an absolute necessity for meeting the multidisciplinary science networking requirements of the Office of Space Science and Applications (OSSA) science community. These networking requirements include communication connectivity between computational resources, databases, and library systems, as well as to other scientists and researchers around the world. A consolidated networking approach allows strategic use of the existing science networking within the Federal government, and it provides networking capability that takes into consideration national and international trends towards multivendor and multiprotocol service. It also offers a practical vehicle for optimizing costs and maximizing performance. Finally, and perhaps most important to the development of high speed computing is that an integrated network constitutes a focus for phasing to the National Research and Education Network (NREN). The NASA Science Internet (NSI) program, established in mid 1988, is structured to provide just such an integrated network. A description of the NSI is presented.

Rounds, Fred↗

Better together: Elements of successful scientific software development in a distributed collaborative community

Many scientific disciplines rely on computational methods for data analysis, model generation, and prediction. Implementing these methods is often accomplished by researchers with domain expertise but without formal training in software engineering or computer science. This arrangement has led to underappreciation of sustainability and maintainability of scientific software tools developed in academic environments. Some software tools have avoided this fate, including the scientific library Rosetta. We use this software and its community as a case study to show how modern software development can be accomplished successfully, irrespective of subject area. Rosetta is one of the largest software suites for macromolecular modeling, with 3.1 million lines of code and many state-of-the-art applications. Since the mid 1990s, the software has been developed collaboratively by the RosettaCommons, a community of academics from over 60 institutions worldwide with diverse backgrounds including chemistry, biology, physiology, physics, engineering, mathematics, and computer science. Developing this software suite has provided us with more than two decades of experience in how to effectively develop advanced scientific software in a global community with hundreds of contributors. Here we illustrate the functioning of this development community by addressing technical aspects (like version control, testing, and maintenance), community-building strategies, diversity efforts, software dissemination, and user support. We demonstrate how modern computational research can thrive in a distributed collaborative community. The practices described here are independent of subject area and can be readily adopted by other software development communities

97 MATHEMATICS AND COMPUTING↗

The Montage architecture for grid-enabled science processing of large, distributed datasets

Montage is an Earth Science Technology Office (ESTO) Computational Technologies (CT) Round III Grand Challenge investigation to deploy a portable, compute-intensive, custom astronomical image mosaicking service for the National Virtual Observatory (NVO). Although Montage is developing a compute- and data-intensive service for the astronomy community, we are also helping to address a problem that spans both Earth and Space science, namely how to efficiently access and process multi-terabyte, distributed datasets. In both communities, the datasets are massive, and are stored in distributed archives that are, in most cases, remote from the available Computational resources. Therefore, state of the art computational grid technologies are a key element of the Montage portal architecture. This paper describes the aspects of the Montage design that are applicable to both the Earth and Space science communities.

virtual observatory↗

Co-design for Particle Applications at Exascale

Co-design across the Exascale Computing Project (ECP) has been critical for both enabling science applications and bringing disparate communities together. Developing and porting applications to the various high-performance computing (HPC) architectures on pre-exascale and exascale computers has been quite challenging due to the diversity of hardware features and software stacks. The Co-design Center for Particle Applications (CoPA) has developed and enhanced the Cabana and PROGRESS/BML libraries to facilitate the creation of new particle applications, make existing particle applications exascale capable, and allow teams to explore new capabilities. Particle methods from atomistic, mesoscale, continuum, through cosmological scales have been built with Cabana, along with new possibilities for application coupling. Similarly, the PROGRESS/BML library has enabled quantum particle applications with linear algebra solvers to use advanced hardware. Across these CoPA-developed libraries, the co-design abstraction layer combines performance portability with math library support to facilitate separation of concerns and directly support science runs.

97 MATHEMATICS AND COMPUTING↗