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DOE OSTI2026

Performance-Aligned LLMs for Generating Fast HPC Code

Optimizing scientific software is a difficult task because codebases are often large and complex, and performance can depend upon several factors including the algorithm, its implementation, and hardware among others. Causes of poor performance can originate from disparate sources and be difficult to diagnose. Recent years have seen a multitude of work that use large language models (LLMs) to assist in software development tasks. However, these tools are trained to model the distribution of code as text, and are not specifically designed to understand performance aspects of code. In this work, we introduce a reinforcement learning based methodology to align the outputs of code LLMs with performance. This allows us to build upon the current code modeling capabilities of LLMs and extend them to generate better performing code. Here, we demonstrate that our fine-tuned model improves the expected speedup of generated code over base models for a set of benchmark tasks from 0.9 to 1.6 for serial code and 1.9 to 4.5 for OpenMP parallel code.

Computer science↗

NASA NTRS1993

In search of meta-knowledge

Development of an Intelligent Information System (IIS) involves application of numerous artificial intelligence (AI) paradigms and advanced technologies. The National Aeronautics and Space Administration (NASA) is interested in an IIS that can automatically collect, classify, store and retrieve data, as well as develop, manipulate and restructure knowledge regarding the data and its application (Campbell et al., 1987, p.3). This interest stems in part from a NASA initiative in support of the interagency Global Change Research program. NASA's space data problems are so large and varied that scientific researchers will find it almost impossible to access the most suitable information from a software system if meta-information (metadata and meta-knowledge) is not embedded in that system. Even if more, faster, larger hardware is used, new innovative software systems will be required to organize, link, maintain, and properly archive the Earth Observing System (EOS) data that is to be stored and distributed by the EOS Data and Information System (EOSDIS) (Dozier, 1990). Although efforts are being made to specify the metadata that will be used in EOSDIS, meta-knowledge specification issues are not clear. With the expectation that EOSDIS might evolve into an IIS, this paper presents certain ideas on the concept of meta-knowledge and demonstrates how meta-knowledge might be represented in a pixel classification problem.

Lopez, Antonio M., Jr.↗

NASA NTRS1993

Using machine learning techniques to automate sky survey catalog generation

We describe the application of machine classification techniques to the development of an automated tool for the reduction of a large scientific data set. The 2nd Palomar Observatory Sky Survey provides comprehensive photographic coverage of the northern celestial hemisphere. The photographic plates are being digitized into images containing on the order of 10(exp 7) galaxies and 10(exp 8) stars. Since the size of this data set precludes manual analysis and classification of objects, our approach is to develop a software system which integrates independently developed techniques for image processing and data classification. Image processing routines are applied to identify and measure features of sky objects. Selected features are used to determine the classification of each object. GID3* and O-BTree, two inductive learning techniques, are used to automatically learn classification decision trees from examples. We describe the techniques used, the details of our specific application, and the initial encouraging results which indicate that our approach is well-suited to the problem. The benefits of the approach are increased data reduction throughput, consistency of classification, and the automated derivation of classification rules that will form an objective, examinable basis for classifying sky objects. Furthermore, astronomers will be freed from the tedium of an intensely visual task to pursue more challenging analysis and interpretation problems given automatically cataloged data.

Fayyad, Usama M.↗

NASA NTRS1992

SAVS: A Space Analysis and Visualization System

We propose to develop, test, demonstrate, and deliver to NASA a powerful and versatile data acquisition, manipulation, analysis and visualization system which will enhance scientific capabilities in the display and interpretation of diverse and distributed data within an integrated user-friendly environment. Our approach exploits existing technologies and combines three major elements into an easy-to-use interactive package: (1) innovative visualization software; (2) advanced database techniques; and (3) a rich set of mathematical and image processing tools. Visualization capabilities will include one-, two-, and three-dimensional displays, along with animation, compression, warping and slicing functions. Analysis tools will include generic mathematical and statistical techniques along with the ability to use large scale models for interactive interpretation of large volume data sets. Our system will be implemented on Sun and DEC UNIX workstations and on the Stardent Graphics Super computer. Our final deliverable will include complete documentation and a NASA/NSF-CDAW/SUNDIAL campaign demonstration.

Szuszczewicz, Edward P.↗

NASA NTRS1993

SAVS: A Space Analysis and Visualization System

We propose to develop, test, demonstrate, and deliver to NASA a powerful and versatile data acquisition, manipulation, analysis and visualization system which will enhance scientific capabilities in the display and interpretation of diverse and distributed data within an integrated user-friendly environment. Our approach exploits existing technologies and combines three major elements into an easy-to-use interactive package: (1) innovative visualization software; (2) advanced database techniques; and (3) a rich set of mathematical and image processing tools. Visualization capabilities will include one-, two-, and three-dimensinal displays, along with animation, compression, warping and slicing functions. Analysis tools will include generic mathematical and statistical techniques along with the ability to use large scale models for interactive interpretation of large volume data sets. Our system will be implemented on Sun and EC UNIX workstations and on the Stardent Graphics Supercomputer. Our final deliverable will include complete documentation and a NASA/NSF-CDAW/SUNDIAL campaign demonstration.

Szuszczewicz, Edward P.↗

NASA NTRS2017

Giovanni - The Bridge Between Data and Science

This article describes new features in the Geospatial Interactive Online Visualization ANd aNalysis Infrastructure (Giovanni), a user-friendly online tool that enables visualization, analysis, and assessment of NASA Earth science data sets without downloading data and software. Since the satellite era began, data collected from Earth-observing satellites have been widely used in research and applications; however, using satellite-based data sets can still be a challenge to many. To facilitate data access and evaluation, as well as scientific exploration and discovery, the NASA Goddard Earth Sciences (GES) Data and Information Services Center (DISC) has developed Giovanni for a wide range of users around the world. This article describes the latest capabilities of Giovanni with examples, and discusses future plans for this innovative system.

GPM↗

NASA NTRS2015

Software Defined Radio Architecture Contributions to Next Generation Space Communications

Space communications architecture concepts, comprising the elements of the system, the interactions among them, and the principles that govern their development, are essential factors in developing National Aeronautics and Space Administration (NASA) future exploration and science missions. Accordingly, vital architectural attributes encompass flexibility, the extensibility to insert future capabilities, and to enable evolution to provide interoperability with other current and future systems. Space communications architectures and technologies for this century must satisfy a growing set of requirements, including those for Earth sensing, collaborative observation missions, robotic scientific missions, human missions for exploration of the Moon and Mars where surface activities require supporting communications, and in-space observatories for observing the earth, as well as other star systems and the universe. An advanced, integrated, communications infrastructure will enable the reliable, multipoint, high-data-rate capabilities needed on demand to provide continuous, maximum coverage for areas of concentrated activity. Importantly, the cost/value proposition of the future architecture must be an integral part of its design; an affordable and sustainable architecture is indispensable within anticipated future budget environments. Effective architecture design informs decision makers with insight into the capabilities needed to efficiently satisfy the demanding space-communication requirements of future missions and formulate appropriate requirements. A driving requirement for the architecture is the extensibility to address new requirements and provide low-cost on-ramps for new capabilities insertion, ensuring graceful growth as new functionality and new technologies are infused into the network infrastructure. In addition to extensibility, another key architectural attribute of the space communication equipment's interoperability with other NASA communications systems, as well as those communications and navigation systems operated by international space agencies and civilian and government agencies. In this paper, we review the philosophies, technologies, architectural attributes, mission services, and communications capabilities that form the structure of candidate next-generation integrated communication architectures for space communications and navigation. A key area that this paper explores is from the development and operation of the software defined radio for the NASA Space Communications and Navigation (SCaN) Testbed currently on the International Space Station (ISS). Evaluating the lessons learned from development and operation feed back into the communications architecture. Leveraging the reconfigurability provides a change in the way that operations are done and must be considered. Quantifying the impact on the NASA Space Telecommunications Radio System (STRS) software defined radio architecture provides feedback to keep the standard useful and up to date. NASA is not the only customer of these radios. Software defined radios are developed for other applications, and taking advantage of these developments promotes an architecture that is cost effective and sustainable. Developments in the following areas such as an updated operating environment, higher data rates, networking and security can be leveraged. The ability to sustain an architecture that uses radios for multiple markets can lower costs and keep new technology infused.

Lessons Learned↗

NASA NTRS2013

Towards Efficient Scientific Data Management Using Cloud Storage

A software prototype allows users to backup and restore data to/from both public and private cloud storage such as Amazon's S3 and NASA's Nebula. Unlike other off-the-shelf tools, this software ensures user data security in the cloud (through encryption), and minimizes users operating costs by using space- and bandwidth-efficient compression and incremental backup. Parallel data processing utilities have also been developed by using massively scalable cloud computing in conjunction with cloud storage. One of the innovations in this software is using modified open source components to work with a private cloud like NASA Nebula. Another innovation is porting the complex backup to- cloud software to embedded Linux, running on the home networking devices, in order to benefit more users.

He, Qiming↗

NASA NTRS2006

Spitzer Space Telescope Sequencing Operations Software, Strategies, and Lessons Learned

The Space Infrared Telescope Facility (SIRTF) was launched in August, 2003, and renamed to the Spitzer Space Telescope in 2004. Two years of observing the universe in the wavelength range from 3 to 180 microns has yielded enormous scientific discoveries. Since this magnificent observatory has a limited lifetime, maximizing science viewing efficiency (ie, maximizing time spent executing activities directly related to science observations) was the key operational objective. The strategy employed for maximizing science viewing efficiency was to optimize spacecraft flexibility, adaptability, and use of observation time. The selected approach involved implementation of a multi-engine sequencing architecture coupled with nondeterministic spacecraft and science execution times. This approach, though effective, added much complexity to uplink operations and sequence development. The Jet Propulsion Laboratory (JPL) manages Spitzer s operations. As part of the uplink process, Spitzer s Mission Sequence Team (MST) was tasked with processing observatory inputs from the Spitzer Science Center (SSC) into efficiently integrated, constraint-checked, and modeled review and command products which accommodated the complexity of non-deterministic spacecraft and science event executions without increasing operations costs. The MST developed processes, scripts, and participated in the adaptation of multi-mission core software to enable rapid processing of complex sequences. The MST was also tasked with developing a Downlink Keyword File (DKF) which could instruct Deep Space Network (DSN) stations on how and when to configure themselves to receive Spitzer science data. As MST and uplink operations developed, important lessons were learned that should be applied to future missions, especially those missions which employ command-intensive operations via a multi-engine sequence architecture.

missions operations↗

DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

Determination of planetary photometric functions

The determination and removal of the photometric properties of the atmosphere and surfaces of pale planetary objects are of signal importance in the production of planetary mosaics and are themselves important scientific endeavors. The work done at the JPL Image Processing Laboratory in this area in support of the Voyager project is reviewed. Topics discussed include data-base generation, parameter determination, and photometric function removal. The importance of determining the photometric function for a planet in mosaicking together sets of images is stressed. It is noted that techniques have been developed and software has been written to allow scientists to easily determine the parameters to several photometric functions.

Mosher, J.↗

NASA NTRS1993

Standards in the architectural effort

The NASA Scientific and Technical Information (STI) Project Architecture Group was established to build a framework for modernization, provide guidance and direction for standardization and integration efforts, and to develop a set of concepts, interfaces, and entities to specifiy standards. The STI data processing architecture is a set of diagrams and descriptions that characterize the principal functions and services as well as hardware and software components. The use of standards promotes scalability and interchangeability.

Markham, Howard↗

NASA NTRS2012

iGlobe Interactive Visualization and Analysis of Spatial Data

iGlobe is open-source software built on NASA World Wind virtual globe technology. iGlobe provides a growing set of tools for weather science, climate research, and agricultural analysis. Up until now, these types of sophisticated tools have been developed in isolation by national agencies, academic institutions, and research organizations. By providing an open-source solution to analyze and visualize weather, climate, and agricultural data, the scientific and research communities can more readily advance solutions needed to understand better the dynamics of our home planet, Earth

Hogan, Patrick↗

DOE OSTI2022

UPDATES FROM THE INVOLUTE WORKING GROUP

The HFIR, RHF, and FRM II reactors represent a particular class of Research and Test Reactors that provide some of the most intense and continuous neutron fluxes for science, industry, and medical applications. These high-performance reactors have achieved compact cores by operating with Highly Enriched Uranium fuel (HEU, 235U/U ≥ 20 wt. %) and utilizing fuel plates curved as an involute. Due to the proliferation risks, the international community aims to reduce or eliminate, when possible, the use of HEU fuel in civilian facilities by converting them to a Low-Enriched Uranium fuel (LEU, 235U/U < 20 wt. %). Conversion of these reactors without significantly compromising their performance or safety is a challenging endeavor that can tremendously benefit from advanced computational tools and thus, eliminate unnecessary conservatism to ensure sufficient thermal margins. Therefore, models are being developed using modern Computational Fluid Dynamics (CFD) and Computational Structural Mechanics (CSM) software to evaluate the steady-state safety margins of various LEU designs instead of being reliant on the more traditional, conservative methods. To gain the confidence and acceptance of high-fidelity modeling by the nuclear regulators, Argonne National Laboratory (ANL) and the involute reactors have formed an informal scientific group, the Involute Working Group (IWG). The IWG facilitates inter-organizational collaboration on experimental benchmarking, code-to-code comparisons, and Verification and Validation (V&V). This paper describes some of the recent IWG efforts in validating software against the existing experimental data, as well as code-to-code comparisons of different software used by the IWG members.

Bergeron, Aurelien↗

NASA NTRS1977

Software development: Stratosphere modeling

A more comprehensive model for stratospheric chemistry and transport theory was developed for the purpose of aiding predictions of changes in the stratospheric ozone content as a consequence of natural and anthropogenic processes. This new and more advanced stratospheric model is time dependent and the dependent variables are zonal means of the relevant meteorological quantities which are functions of latitude and height. The model was constructed by the best mathematical approach on a large IBM S360 in American National Standard FORTRAN. It will be both a scientific tool and an assessment device used to evaluate other models. The interactions of dynamics, photochemistry and radiation in the stratosphere can be governed by a set of fundamental dynamical equations.

Chen, H. C.↗

DOE OSTI2020

5G Enabled Energy Innovation: Advanced Wireless Networks for Science (Workshop Report)

Rapidly expanding, new telecommunications infrastructure based on 5G technologies will disrupt and transform how we design, build, operate, and optimize scientific infrastructure and the experiments and services enabled by that infrastructure, from continental-scale sensor networks to centralized scientific user facilities, from intelligent Internet of Things devices to supercomputers. Concurrently, 5G will introduce, or exacerbate, challenges related to protecting infrastructure and associated scientific data as well as to fully leveraging opportunities related to expanded infrastructure scale and complexity. The U.S. Department of Energy (DOE) Office of Science operates scientific infrastructure, supporting some of the nation’s most advanced intellectual discoveries, spanning the country and including 30 world-class user facilities from supercomputers to accelerators. Along with field experiments and remote observatories, every aspect of DOE’s scientific enterprise will be affected by 5G, which amounts to a complete renovation of the underpinnings of the nation’s information infrastructure. In this report we explore the scientific opportunities and new research challenges associated with 5G, ranging from scalability to heterogeneity to cybersecurity. The rapid commercial deployment of 5G opens the opportunity to rethink and reinvent DOE’s scientific infrastructure and experimentation, from intelligent sensor networks at unprecedented scales to a digital continuum of cyberinfrastructure spanning low-power sensors, high-performance computing embedded within and at the edge of the network, and DOE’s large-scale user instrument and computing facilities. New programming paradigms, workflow and data frameworks, and AI-based system design, operation, and autonomous adaptation and optimization will be necessary in order to exploit these new opportunities. Field deployments and centralized scientific instruments can also be revolutionized, moving (without traditional performance penalties) from wired to wireless connectivity for data and control systems, improving flexibility, and opening new sensing modalities, including the use of the 5G electromagnetic spectrum itself as an environmental probe. For DOE science, in contrast to commercial 5G applications and settings, devices will be deployed in extreme environments such as cryogenically cooled instrument control systems and in remote settings with harsh conditions, requiring the design of new materials for RF communication and edge processing to operate in these regimes. Concurrently, 5G infrastructure comprises both hardware and sophisticated software systems - currently closed and proprietary. The cybersecurity challenges to 5G-empowered reinvention mirror the complexity and variety of new 5G features, from virtualization to private network slices to ubiquitous access. Research is also needed in order to accelerate the development of secure and open 5G software infrastructure, reducing reliance on hardware and software produced outside the United States and providing the transparency and rigorous evaluation and testing afforded through open software. Twelve broad research thrusts are laid out in four chapters, with a companion fifth chapter (and three additional research thrusts) underscoring the needs and opportunities for an aggressive testbed program co-designed by networking experts and scientists involved in the 15 research thrusts. The urgency of undertaking this research is fueled by a global, accelerating deployment of new telecommunications infrastructure that is designed for entertainment and commercial applications - barely scratching the surface of what 5G can do to extend U.S. leadership in scientific discovery.

42 ENGINEERING↗

DOE OSTI2024

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗

DOE OSTI2024

Human Factors Design for Particle Accelerator Control Room Interfaces

Fermilab, the birthplace of many scientific discoveries in physics and particle accelerator sciences, is in the midst of a widescale modernization effort. The Accelerator Control Operations Research Network (ACORN project’s goal is to modernize the accelerator control system by replacing end-of-life power supplies and enhance future operations of the Fermilab accelerator complex with megawatt particle beams. Within ACORN, opportunities for process improvement concerning software development, human-system interface design, and task performance are also being considered. Human factors researchers from Idaho National Laboratory in collaboration with usability experts from Fermilab, are currently investigating human-centered design improvements for the accelerator control system. For example, substantial tribal knowledge and memory recall are required to effectively operate the accelerator system. This contributes to high cognitive workload and potential burnout of accelerator operators. Developing guidance for consistent visual and functional design enables a more intuitive interaction and relieves operators of cognitive burden. Additionally, developing more intuitive and integrated interfaces can also lead to improved accelerator efficacy by empowering operators with greater understanding and control of the systems. The challenge in developing such interfaces is in designing for a wide variety of user goals, system specifications, and level of experience in users. The challenges need to be met while e also considering the maintainability of the control system. The purpose of this paper is to detail the human factors process and design within the ACORN project, describe results gathered thus far, and discuss the larger implications for this work.

43 PARTICLE ACCELERATORS↗