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DOE OSTI2022

SMALE: Enhancing Scalability of Machine Learning Algorithms on Extreme-Scale Computing Platforms

Deployment and execution of machine learning tasks on extreme-scale computing platforms face several significant technical challenges: 1) High computing cost incurred by dense networks – The computing workload of deep networks with densely-connected topology increases rapidly with the network size, imposing a non-scalable computing model of extreme-scale computing platforms; 2) Non-optimized workload distribution – Many advanced deep learning algorithms, e.g., sparsification and irregular net-work topology, produce very unbalanced workload distribution on extreme-scale computing platforms. The computation efficiency is greatly hindered by the incurred data and computation redundancies as well as long tails of the node with extensive workload; 3) Constraints in data movement and I/O bottle-neck – Inter-node data movement in extreme-scale computing platforms are associated with high energy and latency costs, and subject to the constraints of I/O bandwidth; and 4) Generalization of algorithm realization and acceleration on computing platforms – The large varieties of machine learning algorithms and structures of extreme-scale computing platforms make the derivation of a generalized algorithm realization and acceleration method very challenging, which, however, is the requirement by domain scientists and interested users. We call the above challenges Smale’s Problems in Machine Learning and Understanding for High-Performance Computing Scientific Discovery. The objective of our three-year research project is to develop a holistic innovation set at structure, assembly, and acceleration layers of machine learning algorithms to address the above challenges in algorithm deployment and execution. Three tasks are particularly performed, including: At the algorithm structure level, we investigate the techniques that can structurally sparsify on the topology of deep networks for computing workload reduction. We also study clustering and pruning techniques that can optimize the workload distributions over the extreme-scale computing platforms; At the algorithm assembly level, we derive a unified learning framework for unsupervised transfer learning and dynamic growing capabilities. Novel training methods are also exploited to enhance the training efficiency of the proposed framework; At the algorithm acceleration level, we will develop a series of techniques that can accelerate the computation of sparse matrix operations, which are one of the core executions in deep learning and optimize memory access of the concerned platforms. Our proposed techniques attack the fundamental problems in machine learning algorithms running on extreme-scale computing platforms by vertically integrating the solutions at three closely entangled layers, paving the long-term scaling path of machine learning applications under DOE context. Three tasks corresponding to the above respective research orientations are performed during the three-year project period with our collaborators at ORNL. The outcome of the proposed project is anticipated to form a holistic solution set of novel algorithms and network topologies, efficient training techniques, and fast acceleration methods to promote the computing scalability of the machine learning applications of particular interest to DOE.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Governing Data Findability, Accessibility, Interoperability and Reusability (FAIR) Compliance

The most recent data strategy documents at both the federal and NASA levels stipulate that systems should strive for the data they manage to be Findable, Accessible, Interoperable, and Reusable (FAIR). The NASA Life Sciences Portal (NLSP) has already begun leading efforts in this area for HRP, initiating efforts to comply with the FAIR principles. The broad interpretation of the FAIR principles has led to a plethora of tools that use a splay of metrics specifically but variably developed to judge how compliant data and systems are with the principles. A recent review [3] identified and studied 1,180 metrics across 20 publicly available tools for checking FAIR compliance of data and systems. Because of their very recent development, many organizations and data systems managers and developers have not yet had adequate time or resources to understand these FAIR compliance tools and metrics, their variations in design, accuracy or ease of application to their specific data sets and systems. Thus, it would be best for larger organizations like NASA to approach formulating a strategy for governance of FAIR compliance that can be flexibly applied and is adaptable to an evolving awareness knowledge of FAIR compliance methods and tools. In September 2024, the NASA Science Mission Directorate(SMD) organized a workshop on NASA science data repositories, including the topics of implementing FAIR and governing FAIR compliance across SMD. The initial part of these FAIR discussions focused on developing consensus around required science metadata fields. This is challenging given the diverse nature of NASA’s scientific data portfolio, the variety of metadata models and vocabularies used, and variable level of resources available to curate these data. Later discussion focused on three possible approaches to governing FAIR compliance: distributed, in which various programs, projects or systems define their own methods for assessing FAIR compliance, reporting results up appropriate management lines; centralized, in which higher-level organization(s) specify compliance tools or methods for the various data systems; and multi-level, in which a group comprised of individuals with expertise from multiple levels with organizations is formed to provide guidance and/or specifications for governing FAIR compliance. We report on the recommendations this session yielded, and how these might be shaped specifically to help implement and govern the compliance with FAIR of Human Research Program data and systems.

governance↗

DOE OSTI2026

Latent Twins

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical partial differential equations (PDEs), dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With Latent Twins, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ordinary differential equations (ODEs) and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with deep operator network and forecasts with a four-dimensional variational method baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Latent Twins↗

DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗

DOE OSTI2021

Microbial Taxonomy Run Amok

DNA sequencing has led to an explosion in discovery of microbial phylogenetic novelty, especially that represented by uncultivated taxa, to which the traditional system of prokaryotic taxonomy has not adapted. A lack of expansion of the International Code of Nomenclature of Prokaryotes (ICNP, 'the Code') to effectively capture this information has created a 'wild west' situation where names are published or appear in popular reference databases without further verification or validation. The rapid propagation of variant and questionable naming methods has led to widespread confusion and undermines prior accomplishments. Furthermore, we exemplify inconsistencies that have arisen from this practice and endanger the interoperability of scientific findings. The immediate solution to this problem is to develop and adopt universal best practices that are accepted by expert researchers, major publishers, the International Committee on Systematics of Prokaryotes (ICSP), and international microbiological societies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The NASA ACTIVATE Mission

The NASA Aerosol Cloud Meteorology Interactions over the Western Atlantic Experiment (ACTIVATE) conducted 162 joint flights with two aircraft over the northwest Atlantic to study aerosol–cloud interactions (ACIs), which represent the largest uncertainty in estimating total anthropogenic radiative forcing. The combination of a high-flying King Air and low-flying HU-25 Falcon, equipped with remote sensing and in situ instruments, characterized trace gases, aerosol particles, clouds, and meteorological variables with data collected nearly simultaneously below, within, and above marine boundary layer (MBL) clouds. Flights spanning warm and cold seasons across 3 years (2020–22) provided a broad range of conditions associated with aerosol particles, cloud properties (including particle size and phase), and meteorology, ideally suited for robust ACI calculations and assessing how well models simulate a wide range of MBL clouds from stratiform to cumulus. ACTIVATE data suggest that drivers of cloud droplet number concentration N d , including aerosol particles and MBL dynamics, vary between winter and summer months with a stronger potential to convert aerosol particles into cloud droplets in winter. Models of varying complexity not only highlight some skills in simulating winter and summer cloud types but also identify challenges that still need to be addressed such as treatment of turbulence, wet scavenging, and mesoscale organization. Remote sensing advances range from new retrieval methods for N d , cloud phase classification, vertically resolved aerosol and cloud condensation nuclei number concentration, and ocean surface wind speed. This work describes these scientific and technological advances along with efforts in outreach and open data science.

aerosol indirect effect↗

DOE OSTI2023

The DESI Bright Galaxy Survey: Final Target Selection, Design, and Validation

Over the next 5 yr, the Dark Energy Spectroscopic Instrument (DESI) will use 10 spectrographs with 5000 fibers on the 4 m Mayall Telescope at Kitt Peak National Observatory to conduct the first Stage IV dark energy galaxy survey. At z < 0.6, the DESI Bright Galaxy Survey (BGS) will produce the most detailed map of the universe during the dark-energy-dominated epoch with redshifts of >10 million galaxies spanning 14,000 deg 2 . In this work, we present and validate the final BGS target selection and survey design. From the Legacy Surveys, BGS will target an r < 19.5 mag limited sample (BGS Bright), a fainter 19.5 < r < 20.175 color-selected sample (BGS Faint), and a smaller low-z quasar sample. BGS will observe these targets using exposure times scaled to achieve homogeneous completeness and cover the footprint three times. We use observations from the Survey Validation programs conducted prior to the main survey along with simulations to show that BGS can complete its strategy and make optimal use of "bright" time. BGS targets have stellar contamination <1%, and their densities do not depend strongly on imaging properties. BGS Bright will achieve >80% fiber assignment efficiency. Finally, BGS Bright and BGS Faint will achieve >95% redshift success over any observing condition. BGS meets the requirements for an extensive range of scientific applications. BGS will yield the most precise baryon acoustic oscillation and redshift-space distortion measurements at z < 0.4. It presents opportunities for new methods that require highly complete and dense samples (e.g., N-point statistics, multitracers). BGS further provides a powerful tool to study galaxy populations and the relations between galaxies and dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

An ERTS multispectral scanner experiment for mapping iron compounds

There are no author-identified significant results in this report. An experimental plan for enhancing spectral features related to the chemical composition of geological targets in ERTS multispectral scanner data is described. The experiment is designed to produce visible-reflective infrared ratio images from ERTS-1 data. Iron compounds are promising remote sensing targets because they display prominent spectral features in the visible-reflective infrared wavelength region and are geologically significant. The region selected for this ERTS experiment is the southern end of the Wind River Range in Wyoming. If this method proves successful it should prove useful for regional geologic mapping, mineralogical exploration, and soil mapping. It may also be helpful to ERTS users in scientific disciplines other than geology, especially to those concerned with targets composed of mixtures of live vegetation and soil or rock.

Vincent, R. K.↗

NASA NTRS1977

The promise of space processing

The early phases of space processing are related to science demonstrations on Apollo 14 and Apollo 16 in 1971, low gravity processing on Skylab in 1974, and processing experiments in connection with the Apollo-Soyuz mission in 1975. A description of a space processing applications rocket program is also presented and questions concerning the potential impact of space processing are investigated. Starting in 1979, the Space Shuttle and Spacelab will provide a manned laboratory for more extensive scientific experiments concerning the feasibility of materials processing in a space environment and the advantages of such processing procedures compared to conventional ground-based methods.

Lucas, W. R.↗

NASA NTRS1981

The International Solar Polar Mission - A problem in constrained optimization

The International Solar Polar Mission is sponsored jointly by NASA and the European Space Agency to study the sun and the solar environment from a new vantage point. Trajectories far out of the ecliptic plane are achieved by a gravity assist from Jupiter which sends the spacecraft back over the poles of the sun. The process for optimizing these trajectories is described. From the point of view of trajectory design, performance is measured by the time spent at high heliographic latitudes, but many trajectory constraints must be met to ensure spacecraft integrity and good scientific return. The design problem is tractable by closely approximating integrated trajectories with specially calibrated conics. Then the optimum trajectory is found primarily by graphical methods, which were easy to develop and use and are highly adaptable to changes in the plan of the mission.

Sweetser, T. H., III↗

NASA NTRS1982

Should helicopter noise be measured differently from other aircraft noise? A review of the psychoacoustic literature

A review of 34 studies indicates that several factors or variables might be important in providing a psychoacoustic foundation for measurements of the noise from helicopters. These factors are phase relations, tail rotor noise, repetition rate, crest level, and generic differences between conventional aircraft and helicopters. Particular attention was given to the impulsive noise known as blade slap. Analysis of the evidence for and against each factor reveals that, for the present state of scientific knowledge, none of these factors should be regarded as the basis for a significant noise measurement correction due to impulsive blade slap. The current method of measuring effective perceived noise level for conventional aircraft appears to be adequate for measuring helicopter noise as well.

Molino, J. A.↗

NASA NTRS1987

Research papers and publications (1981-1987): Workload research program

An annotated bibliography of the research reports written by participants in NASA's Workload Research Program since 1981 is presented, representing the results of theoretical and applied research conducted at Ames Research Center and at universities and industrial laboratories funded by the program. The major program elements included: 1) developing an understanding of the workload concept; 2) providing valid, reliable, and practical measures of workload; and 3) creating a computer model to predict workload. The goal is to provide workload-related design principles, measures, guidelines, and computational models. The research results are transferred to user groups by establishing close ties with manufacturers, civil and military operators of aerospace systems, and regulatory agencies; publishing scientific articles; participating in and sponsoring workshops and symposia; providing information, guidelines, and computer models; and contributing to the formulation of standards. In addition, the methods and theories developed have been applied to specific operational and design problems at the request of a number of industry and government agencies.

Hart, Sandra G.↗

NASA NTRS1995

Low-level interfaces for high-level parallel I/O

As the I/O needs of parallel scientific applications increase, file systems for multiprocessors are being designed to provide applications with parallel access to multiple disks. Many parallel file systems present applications with a conventional Unix-like interface that allows the application to access multiple disks transparently. By tracing all the activity of a parallel file system in a production, scientific computing environment, we show that many applications exhibit highly regular, but nonconsecutive I/O access patterns. Since the conventional interface does not provide an efficient method of describing these patterns, we present three extensions to the interface that support strided, nested-strided, and nested-batched I/O requests. We show how these extensions can be used to express common access patterns.

Nieuwejaar, Nils↗

NASA NTRS2010

A Safety Conundrum Illustrated: Logic, Mathematics, and Science Are Not Enough

In an ideal world, conversations about whether a particular system is safe, or whether a particular method or tool enhances safety, would be emotion-free discussions concentrating on the level of safety required, available evidence, and coherent logical, mathematical, or scientific arguments based on that evidence. In the real world, discussions about safety are often not emotion-free. Political and economic arguments may play a bigger role than logical, mathematical, and scientific arguments, and psychological factors may be as important, or even more important, than purely technical factors. This paper illustrates the conundrum that can result from this clash of the ideal and the real by means of an imagined conversation among a collection of fictional characters representing various types of people who may be participating in a safety discussion.

Holloway, C. M.↗

NASA NTRS2013

Advanced Multimission Operations System (ATMO)

The HiiHat toolbox developed for CAT/ENVI provides principal investigators direct, immediate, flexible, and seamless interaction with their instruments and data from any location. Offering segmentation and neutral region division, it facilitates the discovery of key endmembers and regions of interest larger than a single pixel. Crucial to the analysis of hyperspectral data from Mars or Earth is the removal of unwanted atmospheric signatures. For Mars and the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM), residual atmospheric CO2 absorption is both directly problematic and indicative of processing errors with implications to the scientific utility of any particular image region. Estimating this residual error becomes key both in selecting regions of low distortion, and also to select mitigating methods, such as neutral region division. This innovation, the ATMO estimator, provides a simple, 0-1 normalized scalar that estimates this distortion (see figure). The metric is defined as the coefficient of determination of a quadratic fit in the region of distorting atmospheric absorption (approx 2 micron). This mimics the behavior of existing CRISM team mineralogical indices to estimate the presence of known, interesting mineral signatures. This facilitates the ATMO metric's assimilation into existing planetary geology workflows.

Mandrake, Lucas↗

NASA NTRS2024

NPCC4: New York City Climate Risk Information 2022—Observations and Projections

New York City (NYC) faces many challenges in the coming decades due to climate change and its interactions with social vulnerabilities and uneven urban development patterns and processes. This New York City Panel on Climate Change (NPCC) report contributes to the Panel’s mandate to advise the city on climate change and provide timely climate risk information that can inform flexible and equitable adaptation pathways that enhance resilience to climate change. This report presents up-to-date scientific information as well as updated sea level rise projections of record. We also present a new methodology related to climate extremes and describe new methods for developing the next generation of climate projections for the New York metropolitan region. Future work by the Panel should compare the temperature and precipitation projections presented in this report with a subset of models to determine the potential impact and relevance of the “hot model” problem. NPCC4 expects to establish new projections-of-record for precipitation and temperature in 2024 based on this comparison and additional analysis. Nevertheless, the temperature and precipitation projections presented in this report may be useful for NYC stakeholders in the interim as they rely on the newest generation of global climate models.

NPCC4↗

DOE OSTI2021

Water-assisted mechanical testing of polymeric thin-films

Thin films with a nanometer-scale thickness are of great interest to both scientific and industrial communities due to their numerous applications and unique behaviors different from the bulk. However, the understanding of thin-film mechanics is still greatly hampered due to their intrinsic fragility and the lack of commercially available experimental instruments. In this review, we first discuss the progression of thin-film mechanical testing methods based on the supporting substrate: film-on-solid substrate method, film-on-water tensile tests, and water-assisted free-standing tensile tests. By comparing past studies on a model polymer, polystyrene, the effect of different substrates and confinement effect on the thin-film mechanics is evaluated. These techniques have generated fruitful scientific knowledge in the field of organic semiconductors for the understanding of structure–mechanical property relationships. Here, we end this review by providing our perspective for their bright prospects in much broader applications and materials of interest.

42 ENGINEERING↗