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DOE OSTI2026

Data readiness pipeline patterns for scientific AI at scale: Insights from climate, fusion, life sciences, and materials

This article examines how data readiness for AI principles apply to large scientific datasets used to train foundation models. We analyze archetypal workflows across four representative domains—climate, nuclear fusion, life sciences, and materials—to identify common preprocessing patterns and domain‐specific constraints. We introduce a two‐dimensional readiness model that combines canonical preprocessing patterns with a five‐level operational readiness scale, both tailored to high‐performance computing (HPC) environments. This construct helps outline key challenges in transforming large‐scale scientific data into formats suitable for scalable AI training. Together, these dimensions form a conceptual maturity matrix that characterizes scientific data readiness and guides infrastructure development toward standardized, cross‐domain support for scalable and reproducible AI for science. Finally, we evaluate this maturity matrix in the context of case studies including ClimaX (climate), AFLOW (materials), OpenFold (proteomics), and DIII‐D fusion disruption‐prediction workflows, from which we distill lessons learned and provide recommendations to guide practitioners in developing robust AI‐readiness pipelines. Finally, we discuss remaining cross‐cutting challenges that persist across scientific domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Decadal-Scale Hydrothermal Alteration of Basalt: Implications for Long-Term Reactivity in Subsurface Technologies

Global demands to secure critical mineral supply chains and managing water resources require innovative resource management strategies. Subsurface basalt reservoirs offer a dual-purpose application, where CO2 enhanced critical metal recovery can be coupled with water remediation strategies for the extraction of economically important and environmentally relevant elements. This study utilizes static batch experiments conducted on Columbia River Basalt Group samples to evaluate long-term fluid–rock interactions relevant to coupled subsurface applications. Samples were reacted under elevated temperature and pressure conditions, for 296 and 4,061 days, providing a unique dataset to assess geochemical evolution, element partitioning, and aqueous chemistry over decadal timescales. The alteration was dominated by silicate, aluminosilicate, and oxide phases. Progressive hydrothermal alteration increased the cation exchange capacity through the formation of secondary minerals (e.g. clays and zeolites), influencing solute retention, ion exchange behavior, and aqueous chemistry. Grain-scale and bulk analyses revealed selective cation release and retention patterns, establishing a mechanistic baseline for predicting element mobility. These geochemical constraints inform the prospective use of CO2-enhanced metal recovery for critical resources (e.g. Co, Ni, Mn, Mg, Ti, Fe) and associated water-quality impacts, providing a foundation for the design and management of engineered fluid–rock systems in basalt reservoirs.

Gibson, Marie N.↗

NASA NTRS1990

Program Aids Simulation Of Neural Networks

Computer program NETS - Tool for Development and Evaluation of Neural Networks - provides simulation of neural-network algorithms plus software environment for development of such algorithms. Enables user to customize patterns of connections between layers of network, and provides features for saving weight values of network, providing for more precise control over learning process. Consists of translating problem into format using input/output pairs, designing network configuration for problem, and finally training network with input/output pairs until acceptable error reached. Written in C.

Baffes, Paul T.↗

NASA NTRS1989

Concepts for thin-film GaAs concentrator cells

The development of advanced GaAs concentrator solar cells, and in particular, the use of CLEFT (cleavage of lateral epitaxial films for transfer) processes for formation of thin-film structures is reported. The use of CLEFT has made possible processing of the back, and cells with back surface grids are discussed. Data on patterned junction development are presented; such junctions are expected to be useful in back surface applications requiring point contacts, grating structures, and interdigitated back contacts. CLEFT concentrator solar cells with grids on the front and back surfaces are reported here; these cells are 4 microns thick and are bonded to glass covers for support. Air mass zero efficiency of 18.8 percent has been obtained for a CLEFT concentrator operating at 18.5 suns.

Spitzer, M. B.↗

NASA NTRS2002

Tetragonal Lysozyme, From Monomer to Crystal

The data now leads us to a comprehensive model for the process by which tetragonal lysozyme crystals are nucleated and subsequently grow. Lysozyme is typically desolubilized by addition of ionic salts. The salt anions bind to basic and other sites on the protein and promote protein-protein interactions, i.e., initiate the nucleation self assembly process. Formation of protein-protein interactions occurs at the expense of the protein-anion interactions, with the anions being released to the solution. The association follows a defined pattern, forming the "head to side" interactions of the crystal 4(3) helix. The presence of the high salt also promotes hydrophobic interactions between the protein molecules, further tightening their interaction. The solute assembly process persists after crystal nucleation, and the 4(3) helical structures form the subsequent growth units. AFM measurements show that the growth units follow the dimensions of these helices, and that those on the surface are more compact about the c-axis than in the bulk crystal, with adjacent helices riot being in contact. This further supports the role of hydrophobic interactions, as the surface is still in contact with the bulk solution. Once buried within the crystal the protein:salt ratio radically changes and the hydrophobic interactions relax to those measured crystallographically. Thus the crystal growth process recapitulates the initial stages of the nucleation process, and the two seamlessly merge. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗

NASA NTRS1994

Alkali element depletion by core formation and vaporization on the early Earth

The depletion of Na, K, Rb, and Cs in the Earth's upper mantle and crust relative to their abundances in chondrites is a long standing problem in geochemistry. Here we consider two commonly invoked mechanisms, namely core formation, and vaporization, for producing the observed depletions. Our models predict that a significant percentage of the Earth's bulk alkali element inventory is in the core (30 percent for Na, 52 percent for K, 74 percent for Rb, and 92 percent for Cs). These predictions agree with independent estimates from nebular volatility trends and (for K) from terrestrial heat flow data. Our models also predict that vaporization and thermal escape during planetary accretion are unlikely to produce the observed alkali element depletion pattern. However, loss during the putative giant impact which formed the Moon cannot be ruled out. Experimental, observational, and theoretical tests of our predictions are also described. Alkali element partitioning into the Earth's core was modeled by assuming that alkali element partitioning during core formation on the aubrite parent body (APB) is analogous to that on the early Earth. The analogy is reasonable for three reasons. First, the enstatite meteorites are the only known meteorites with the same oxygen isotope systematics as the Earth-Moon system. Second, the large core size of the Earth and the V depletion in the mantle requires accretion from planetesimals as reduced as the enstatite chondrites. Third, experimental studies of K partitioning between silicate and metal plus sulfide show that more K goes into the metal plus sulfide at higher pressures than at one atmosphere pressure. Thus partitioning in the relatively low pressure natural laboratory of the APB is a good guide to alkali elemental partitioning during the growth of the Earth.

Lodders, K.↗

NASA NTRS1995

Applying AI tools to operational space environmental analysis

The U.S. Air Force and National Oceanic Atmospheric Agency (NOAA) space environmental operations centers are facing increasingly complex challenges meeting the needs of their growing user community. These centers provide current space environmental information and short term forecasts of geomagnetic activity. Recent advances in modeling and data access have provided sophisticated tools for making accurate and timely forecasts, but have introduced new problems associated with handling and analyzing large quantities of complex data. AI (Artificial Intelligence) techniques have been considered as potential solutions to some of these problems. Fielding AI systems has proven more difficult than expected, in part because of operational constraints. Using systems which have been demonstrated successfully in the operational environment will provide a basis for a useful data fusion and analysis capability. Our approach uses a general purpose AI system already in operational use within the military intelligence community, called the Temporal Analysis System (TAS). TAS is an operational suite of tools supporting data processing, data visualization, historical analysis, situation assessment and predictive analysis. TAS includes expert system tools to analyze incoming events for indications of particular situations and predicts future activity. The expert system operates on a knowledge base of temporal patterns encoded using a knowledge representation called Temporal Transition Models (TTM's) and an event database maintained by the other TAS tools. The system also includes a robust knowledge acquisition and maintenance tool for creating TTM's using a graphical specification language. The ability to manipulate TTM's in a graphical format gives non-computer specialists an intuitive way of accessing and editing the knowledge base. To support space environmental analyses, we used TAS's ability to define domain specific event analysis abstractions. The prototype system defines events covering reports of natural phenomena such as solar flares, bursts, geomagnetic storms, and five others pertinent to space environmental analysis. With our preliminary event definitions we experimented with TAS's support for temporal pattern analysis using X-ray flare and geomagnetic storm forecasts as case studies. We are currently working on a framework for integrating advanced graphics and space environmental models into this analytical environment.

Krajnak, Mike↗

NASA NTRS1983

Low-level water vapor fields from the VAS split-window channels at 11 and 12 microns

Originally, the VAS split window channels were designed to use the differential water vapor absorption between 11 and 12 microns to estimate sea surface temperature by correcting for the radiometric losses caused by atmospheric moisture. It is shown that it is possible to reverse the procedure in order to estimate the vertically integrated low level moisture content with the background surface (skin) temperature removed, even over the bright, complex background of the land. Because the lower troposphere's water vapor content is an important factor in convective instability, the derived fields are of considerable value to mesoscale meteorology. Moisture patterns are available as quantitative fields (centimeters of precipitable water) at full VAS resolution (as fine as 7 kilometers horizontal resolution every 15 minutes), and are readily converted to image format for false color movies. The technique, demonstrated with GOES-5, uses a sequence of split window radiances taken once every 3 hours from dawn to dusk over the Eastern and Central United States. The algorithm is calibrated with the morning radiosonde sites embedded within the first VAS radiance field; then, entire moisture fields are calculated at all five observation times. Cloud contamination is removed by rejecting any pixel having a radiance less than the atmospheric brightness determined at the radiosonde sites.

Chesters, D.↗

NASA NTRS1987

Dynamics Explorer guest investigator

Four objectives were accomplished during this reporting period. The visible auroral image conversion algorithms were compated with algorithms developed by Dr. M. H. Rees for data at different wavelengths. In the study 630 and 557 nm images were used to deduce the auroral energy flux and characteristic energy of the precipitating auroral electrons. The data for Southward IMF, B sub y negative conditions were collected and put into global format. A total of 55 sets of auroral images were obtained, and then converted to energy flux and characteristic energy data sets. The shortcoming of representing the high latitude convection pattern as a smooth function was written up and submitted to the Journal of Geophysical Research. A series of midlatitude corotational model runs were performed to quantitatively show how the F region varied as a function of electric field, topside number flux, and a topside heat source.

Sojka, J. J.↗

NASA NTRS1988

Moderately volatile elements

That the fractionation of moderately volatile and highly volatile elements was a major process in the early solar system is reflected in the variable concentrations of Rb and associated variations in initial Sr-isotopic ratios in chondritic meteorites. Greater knowledge of processes leading to volatile depletion would place stronger constraints on the formation conditions of solid material in the solar system. It will especially become possible to ascertain whether evaporation or incomplete condensation was the major process in establishing the elemental abundance patterns observed in primitive meteorites and planets.

Palme, H.↗

NASA NTRS1990

Origin and thermal evolution of Mars

The thermal evolution of Mars is governed by subsolidus mantle convection beneath a thick lithosphere. Models of the interior evolution are developed by parameterizing mantle convective heat transport in terms of mantle viscosity, the superadiabatic temperature rise across the mantle, and mantle heat production. Geological, geophysical, and geochemical observations of the compositon and structure of the interior and of the timing of major events in Martian evolution are used to constrain the model computations. Such evolutionary events include global differentiation, atmospheric outgassing, and the formation of the hemispherical dichotomy and Tharsis. Numerical calculations of fully three-dimensional, spherical convection in a shell the size of the Martian mantle are performed to explore plausible patterns of Martian mantel convection and to relate convective features, such as plumes, to surface features, such as Tharsis. The results from the model calculations are presented.

Schubert, Gerald↗

NASA NTRS1992

Origin and thermal evolution of Mars

The thermal evolution of Mars is governed by subsolidus mantle convection beneath a thick lithosphere. Models of the interior evolution are developed by parameterizing mantle convective heat transport in terms of mantle viscosity, the superadiabatic temperature rise across the mantle, and mantle heat production. Geological, geophysical, and geochemical observations of the composition and structure of the interior and of the timing of major events in Martian evolution are used to constrain the model computations. Such evolutionary events include global differentiation, atmospheric outgassing, and the formation of the hemispherical dichotomy and Tharsis. Numerical calculations of fully three-dimensional, spherical convection in a shell the size of the Martian mantle are performed to explore plausible patterns of Martian mantel convection and to relate convective features, such as plumes, to surface features, such as Tharsis. The results from the model calculations are presented.

Schubert, G.↗

NASA NTRS1993

Investigation of a hypersonic crossing shock wave/turbulent boundary layer interaction

A combined theoretical and experimental study is presented for the interaction between crossing shock waves generated by (10 deg, 10 deg) sharp fins and a flat plate turbulent boundary layer at Mach 8.3. The theoretical model is the full 3D mean compressible Reynolds-averaged Navier-Stokes (RANS) equations incorporating the algebraic turbulent eddy viscosity model of Baldwin and Lomax (1978). A grid refinement study indicated that adequate resolution of the flow field has been achieved. Computed results agree well with experiment for surface pressure and surface flow patterns and for pitot pressure and yaw angle profiles in the flow field. The computations, however, significantly overpredict surface heat transfer. Analysis of the computed flow field results indicates the formation of complex streamline and wave structures within the interaction region.

Narayanswami, N↗

NASA NTRS1994

Empirical Modeling of Plant Gas Fluxes in Controlled Environments

As humans extend their reach beyond the earth, bioregenerative life support systems must replace the resupply and physical/chemical systems now used. The Controlled Ecological Life Support System (CELSS) will utilize plants to recycle the carbon dioxide (CO2) and excrement produced by humans and return oxygen (O2), purified water and food. CELSS design requires knowledge of gas flux levels for net photosynthesis (PS(sub n)), dark respiration (R(sub d)) and evapotranspiration (ET). Full season gas flux data regarding these processes for wheat (Triticum aestivum), soybean (Glycine max) and rice (Oryza sativa) from published sources were used to develop empirical models. Univariate models relating crop age (days after planting) and gas flux were fit by simple regression. Models are either high order (5th to 8th) or more complex polynomials whose curves describe crop development characteristics. The models provide good estimates of gas flux maxima, but are of limited utility. To broaden the applicability, data were transformed to dimensionless or correlation formats and, again, fit by regression. Polynomials, similar to those in the initial effort, were selected as the most appropriate models. These models indicate that, within a cultivar, gas flux patterns appear remarkably similar prior to maximum flux, but exhibit considerable variation beyond this point. This suggests that more broadly applicable models of plant gas flux are feasible, but univariate models defining gas flux as a function of crop age are too simplistic. Multivariate models using CO2 and crop age were fit for PS(sub n), and R(sub d) by multiple regression. In each case, the selected model is a subset of a full third order model with all possible interactions. These models are improvements over the univariate models because they incorporate more than the single factor, crop age, as the primary variable governing gas flux. They are still limited, however, by their reliance on the other environmental conditions under which the original data were collected. Three-dimensional plots representing the response surface of each model are included. Suitability of using empirical models to generate engineering design estimates is discussed. Recommendations for the use of more complex multivariate models to increase versatility are included.

Cornett, Jessie David↗

NASA NTRS2004

From Dust to Planets: The Tale Told by Moderately Volatile Element Depletion (MOVED)

The pronounced depletion of moderately volatile elements (MOVE, that condense or evaporate at temperatures in the range 1350-650K) relative to the average solar composition is a characteristic feature in most primitive chondrites and bulk terrestrial planets. It differs from the composition of the Sun and from the materials further away from the Sun (CI chondrites). None of the remaining planets or even meteorites shows an enrichment of volatile elements that would balance the depletion in the inner Solar System. Whether this depletion occurred in solar nebular stage or in planetary formation stage has been the subject of long lasting debate. The search for mysterite initiated in 1973 continues today in search of lost planets. Here I show that the MOVED patterns demonstrate a clear connection between the rocky materials of the inner solar system and the interstellar dust. The inheritance of interstellar materials by the solar system is not only documented by the presence of presolar grains, various isotopic anomalies, but also expressed in the chemical element distribution in the inner solar system.

Yin, Qing-Zhu↗

NASA NTRS2009

Antennas Lower Cost of Satellite Access

Whether for scientific inquiry, weather forecasting, or public safety, the world relies upon the data gathered by satellite remote sensing. Some of NASA s most valuable work is in its remote sensing capabilities - the ability to retrieve data acquired at great distances - affording a height and scope not available from the ground. NASA satellites in low Earth orbit (LEO) monitor ocean health by taking large-scale pictures of phytoplankton blooms and measuring surface temperatures; snap photographs of full hurricanes from above, teaching researchers about how these giant storms form; and capture images of cloud formation and air pollution, all allowing researchers to further develop understanding of the planet s health. NASA remote sensing satellites also monitor shifts in the Earth s crust, analyze wind patterns around the world to develop efficient wind energy, help people around the world recover from natural disasters, and monitor diminishing sea ice levels. Just as researchers are more heavily relying on this data from space to conduct their work, the instruments carried on satellites are getting more sophisticated and capable of capturing increasingly complex and accurate measurements. The satellites are covering larger areas, from farther away, and generating more and more valuable data. The ground-based receivers for this wealth of satellite data have grown increasingly capable of handling greater bandwidth and higher power levels. They have also become less expensive, through a NASA research partnership, with the creation of a high-rate X-band data receiver system that is now in widespread use around the globe.

Source record↗

NASA NTRS1993

Composition of metal in aubrites - Constraints on core formation

Aubrites are differentiated stone meteorites with small amounts of metal. Study of eight aubrites reveals that Fe,Ni grains occur in a variety of textures, from irregular micron-sized particles to rounded nodules of up to 1.5 cm in diameter. The pattern of siderophile element abundances in the silicates is characteristic of igneous metal segregation (the more siderophilic elements are more depleted). Despite large uncertainties in metal/silicate distribution coefficients, the calculated minimum metal content of the aubrite precursor is not unlike that of enstatite chondrites and suggests that metal segregation was an extensive process in the early magmatic evolution of the aubrite parent body. However, the lack of appreciable fractionation in the trace element signature of the metal suggests that the metal now observed in aubrites did not undergo fractional crystallization in a core. We argue instead that the analyzed metal nodules represent a fraction of the iron-nickel that, during partial melting, was not completely segregated from the silicates.

Casanova, Ignacio↗

DOE OSTI2024

Hydrogenation of calcite and change in chemical bonding at high pressure: Diamond formation above 100GPa

Synchrotron X-ray diffraction (XRD) and Raman spectroscopy in laser heated diamond anvil cells and first principles molecular dynamics (FPMD) calculations have been used to investigate the reactivity of calcite and molecular hydrogen (H 2 ) at high pressures up to 120 GPa. We find that hydrogen reacts with calcite starting below 0.5 GPa at room temperature forming chemical bonds with carbon and oxygen. This results in the unit cell volume expansion; the hydrogenation level is much higher for powdered samples. Single-crystal XRD measurements at 8–24 GPa reveal the presence of previously reported III, IIIb, and VI calcite phases; some crystallites show up to 4% expansion, which is consistent with the incorporation of ≤ 1 hydrogen atom per formula unit. At 40–102 GPa XRD patterns of hydrogenated calcite demonstrate broadened features consistent with the calcite VI structure with incorporated hydrogen atoms. Above 80 GPa, the C–O stretching mode of calcite splits suggesting a change in the coordination of C–O bonds. Laser heating at 110 GPa results in the formation of C–C bonds manifested in the crystallization of diamond recorded by in situ XRD at 300 K and 110 GPa and by Raman spectroscopy on recovered samples commenced with C 13 calcite. We explored several theoretical models, which show that incorporation of atomic hydrogen results in local distortions of CO 3 groups, formation of corner-shared C–O polyhedra, and chemical bonding of H to C and O, which leads to the lattice expansion and vibrational features consistent with the experiments. In conclusion, the experimental and theoretical results support recent reports on tetrahedral C coordination in high-pressure carbonate glasses and suggest a possible source of the origin of ultradeep diamonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗