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NASA NTRSDate not supplied

MEDLI2: MISP Inferred Aerothermal Environment and Flow Transition Assessment

The Mars Entry, Descent, and Landing Instrumentation 2 (MEDLI2) sensor suite on the Mars2020 mission contained multiple sensors on the aeroshell to measure the aerothermal environment during entry into the Martian atmosphere. These sensors performed superbly and successfully returned forebody and aftbody heating measurements. Analysis of MEDLI2 data indicated flow transitioning from a laminar to turbulent state on the heatshield. No evidence of flow transition was observed on the backshell. Two methods were used to estimate flow transition times on the heatshield: (1) temperature gradient of near-surface thermocouple data and (2) heat flux gradient from an inverse reconstruction approach using thermocouple data and material response modeling. Both methods produced similar transition times with an estimated accuracy of ±1 s. To assess various transition criteria, transition parameters were evaluated at each sensor location using flow field solutions from computational fluid dynamics (CFD) simulations. The idea was to use conservative values inferred from MEDLI2 data as transition criteria for other Mars missions. To test this hypothesis, MEDLI data from the Mars Science Laboratory (MSL) mission was used to compare predicted vs. actual flow transition times. The comparisons suggest smooth wall transition criteria are not well-suited in modeling the rapid progression of a turbulent transition front. Transition criteria containing a roughness element parameter agreed better with the flight data. In summary, critical transition values derived from MEDLI2 data may be used as a starting point in constructing a flow transition model for future Mars missions.

Chun Y Tang↗

DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗

DOE OSTI2026

Legacy Survey of Space and Time Data Preview 2: object_scarlet_models dataset type

We present Rubin Data Preview 2 (DP2), the second data preview from the NDF-DOE Vera C. Rubin Observatory. Data Preview 2 (DP2) comprises coadds, detection catalogs, and ancillary data products; and when fully released will also include single-epoch images and difference images. DP2 is derived from observations acquired by the LSST Science Camera (LSSTCam) on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile, primarily during the on-sky commissioning campaign between 2025-04-16 and 2025-09-21, supplemented by observations taken between 2025-10-25 and 2026-01-06 that overlap the commissioning footprint. The DP2 footprint comprises the Science Validation wide-area survey, five Deep Drilling Fields, and a number of targeted small-field regions, including Trifid and Lagoon, Prawn, M49, and New Horizons, all observed as part of the Rubin First Look campaign. Each field was imaged in up to six broad photometric bands, ugrizy, and coadded to produce deep imaging covering an estimated 3,000 deg2. The addition of single-visit-only areas expands the total DP2 footprint to an estimated 15,000 deg2, with coverage in at least one filter. The median per-visit PSF FWHM across the wide-area survey ranges from 1.17 arcsec in the z band to 1.26 arcsec in g and r bands. The deepest field, reaches estimated coadded 5σ depths of u=26 mag, g=26.8 mag, r=26.3 mag, i=26.1 mag, z=25.3 mag, y=23.9 mag. Based on a roughly five-month primary observing baseline and covering only part of the eventual LSST footprint, DP2's area, depth, and multiband coverage nonetheless support a broad range of early science investigations ahead of LSST Data Release This dataset is a subset of the full data release consisting of the object_scarlet_models dataset type. These are scarlet deblender models for detected sources in the deep coadds. This release contains 195,366 datasets of this type.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Scientific Open-Source Software Is Less Likely to Become Abandoned Than One Might Think! Lessons from Curating a Catalog of Maintained Scientific Software

Scientific software is essential to scientific innovation and in many ways it is distinct from other types of software. Abandoned (or unmaintained), buggy, and hard to use software, a perception often associated with scientific software can hinder scientific progress, yet, in contrast to other types of software, its longevity is poorly understood. Existing data curation efforts are fragmented by science domain and/or are small in scale and lack key attributes. We use large language models to classify public software repositories in World of Code into distinct scientific domains and layers of the software stack, curating a large and diverse collection of over 18,000 scientific software projects. Using this data, we estimate survival models to understand how the domain, infrastructural layer, and other attributes of scientific software affect its longevity. We further obtain a matched sample of non-scientific software repositories and investigate the differences. We find that infrastructural layers, downstream dependencies, mentions of publications, and participants from government are associated with a longer lifespan, while newer projects with participants from academia had shorter lifespan. Against common expectations, scientific projects have a longer lifetime than matched non-scientific open-source software projects. We expect our curated attribute-rich collection to support future research on scientific software and provide insights that may help extend longevity of both scientific and other projects.

Malviya Thakur, Addi [ORNL] (ORCID:000000022681999↗

NASA NTRS2022

An Earth System Digital Twin for Flood Prediction and Analysis

An Earth System Digital Twin (ESDT) is a dynamic, interactive, digital replica of the state and temporal evolution of Earth systems. It integrates multiple models along with observation data, and connecting them with analysis, AI, and visualization tools. Together, these enable users to explore the current state of the Earth system, predict future conditions, and run hypothetical scenarios to understand how the system would evolve under various assumptions. The NASA’s Advanced Information Systems Technology (AIST)’s Integrated Digital Earth Analysis System (IDEAS) project is to establish an extensible architectural solution to develop digital twins of our physical environment for Earth Science. IDEAS delivers a formal system architecture with mechanisms for the outputs of one model to feed into others; for driving models with observation data; and for harmonizing observation data and model outputs for analysis. To validate and demonstrate the IDEAS architecture, this project collaborates with the Space Climate Observatory (SCO)’s FloodDAM project and the Centre National d’Etudes Spatiales (CNES) to focus on floods detection, prediction and their impacts.

Kettig, Peter↗

NASA NTRS2018

NASA Observations and Modeling During ICE-POP

Recap: NASA-Specific Objectives for ICE-POP: Provide real-time observational and NWP data in support of ICE-POP, participate in significant international science effort; GPM (Global Precipitation Measurement) Ground Validation and NASA Weather Program -Direct/physical validation of active/passive satellite-based snowfall retrieval algorithms over coastline and mountains; melting layer interaction with terrain -Physics of snow, coupling to snow water equivalent rate and satellite remote sensor retrieval algorithm assumptions - -Size distributions, types/habit, water equivalent, profiles -NU-WRF (NASA-Unified Weather Research and Forecasting) Model plus Observational analyses: Movement toward “level IV products” leverage intensive and multi-faceted NWP (Numerical Weather Prediction) component -Model precipitation processes (liquid, mixed phase and frozen); Build model testing database for further active/passive remote sensing algorithm development (e.g., satellite data simulators) -"Integrated" validation of products in operational context.

Precipitation Science↗

DOE OSTI2025

Energy Infrastructure Futures: A Multiscale Evaluation of Projected Power Plant Siting Across the Western Interconnection

Energy Infrastructure Futures: A Multiscale Evaluation of Projected Power Plant Siting Across the Western Interconnection Description This dataset contains input and output data for the manuscript Mongird, K. et al. (under review) titled "Energy Infrastructure Futures: A Multiscale Evaluation of Projected Power Plant Siting Across the Western Interconnection". Input data corresponds to gridded spatial siting attributes that are necessary to conduct a random forest machine learning analysis of siting feature importance. Output data includes SHAP feature analysis outputs, and classification report values. For data on power plant siting results referred to in the manuscript, please refer to the CERF: IM3 Projected Western US Power Plant Locations data download page. The downloadable data includes values for eight different future scenarios for the Western US. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see, https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 Technical Information The dataset includes two sets of data files: (1) CERF gridded siting parameters and (2) Feature analysis outputs and classification reports. All downloadable data is in csv file format. Files with x/y coordinate information use the Albers Equal Area Conic projection (ESRI:102003). 1. CERF Gridded Siting Parameters This directory provides a balanced sample of gridded CERF siting parameters data for eight different scenarios for the Western US through 2055, seven different technologies, and eight timesteps. This data serves as input to the feature analysis. It contains the following parameters. region_name - name of region (i.e., state) sited - binary value representing whether the grid cell received a siting of that technology type (1=True) rcp - binary value representing scenario resource concentration pathway (0 = RCP4.5, 1 = RCP8.5) ssp - binary value representing scenario shared socioeconomic pathway (0 = SSP3, 1 = SSP5) climate - binary value representing cooler (0) or hotter (1) GCM forcing tech_name - generation technology name sited_year - year that values correspond to transmission_cost - cost of transmission interconnection pipeline_cost - cost of natural gas pipeline interconnection interconnection_cost - total interconnection cost (sum of transmission cost and gas pipeline cost) lmp - associated locational marginal value ($/MWh) associated with the grid cell, timestep, scenario, and technology xcoord - x-coordinate of location ycoord - y-coordinate of location 2a. Feature Analysis Output The dataset includes the feature analysis shap output for locational marginal price and interconnection cost. It contains the following parameters. technology - generator technology name scenario - name of scenario feature - name of feature, either locational_marginal_price or interconnection_cost value - the mean of absolute value of SHAP values for given feature 2b. Feature Analysis Classification Report This download includes the classification report associated with each random forest model. The dataset contains the following parameters. technology - generation technology name scenario - name of scenario test - one of precision (the proportion of predicted positives that are actually correct), recall (the proportion of actual positives that were correctly identified), f1-score (the harmonic mean of precision and recall) 0.0 - value of test for classification of 0 (grid cell not chosen for siting) 1.0 - value of test for classification of 1 (grid cell chosen for siting) accuracy - accuracy of model (i.e., fraction of all predictions that were right) macro avg - Simple average of test values for all classes weighted avg - Weighted average of test values for all classes, weighted based on Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License This data is made available under a CCBY4 License Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall [Pacific Northwest National Labor↗

NASA NTRS2019

Accelerated Simulation of Air Pollution Using NVIDIA RAPIDS

Atmospheric chemistry models are a central tool to study and forecast the impact of air pollution on the environment, vegetation, and human health. However, the numerical simulation of chemical kinetics is computationally expensive due to the stiffness of the system of ordinary differential equations that describes atmospheric chemistry. Here we present an alternative approach to the computation of atmospheric chemistry based on machine learning. Our training data set is produced using the NASA Goddard Earth Observing System (GEOS) model with GEOS-Chem chemistry, run on the NASA Center for Climate Simulation (NCCS) Discover supercomputing cluster on 384 Intel Xeon Haswell cores. This model spends more than 50% of total run time on solving atmospheric chemistry. The data set contains as input features the air pollution concentrations before solving the differential equations, together with some key physical parameters such as temperature and sun intensity. As target variables we define the air pollution concentrations after solving the differential equations. Using Dask-cuDF and Dask-XGBoost on the NVIDIA RAPIDS platform on 8 Tesla V100 GPUs, we generate from this training set gradient boosted decision tree models that can reproduce the simulation of chemical kinetics. We do this on the NCCS Advanced Data Analytics Platform (ADAPT) science cloud environment. Our application takes full advantage of recent advances in Dask-XGBoost, such as multi-node and multi-GPU scaling for distributed training with large data sets. The increase in training data size enabled by this is critical to capture the full range of chemical environments encountered across the globe and all annual seasons.The boosted tree models offer good predictability and show many of the features of the full chemistry reference simulation. Further improvements can be achieved through mass balance considerations and by accounting for error correlations. We incorporate the boosted tree models into the GEOS reference model using XGBoost's C API. This enables a seamless integration of the GPU trained models into GEOS-Chem, which is written in Fortran and optimized for use in a massively parallel CPU environment. We show the benefits of this approach and discuss the potential speedup of this machine learning accelerated atmospheric chemistry model.

Keller, Christoph A.↗

NASA NTRS2014

Neural Network Machine Learning and Dimension Reduction for Data Visualization

Neural network machine learning in computer science is a continuously developing field of study. Although neural network models have been developed which can accurately predict a numeric value or nominal classification, a general purpose method for constructing neural network architecture has yet to be developed. Computer scientists are often forced to rely on a trial-and-error process of developing and improving accurate neural network models. In many cases, models are constructed from a large number of input parameters. Understanding which input parameters have the greatest impact on the prediction of the model is often difficult to surmise, especially when the number of input variables is very high. This challenge is often labeled the "curse of dimensionality" in scientific fields. However, techniques exist for reducing the dimensionality of problems to just two dimensions. Once a problem's dimensions have been mapped to two dimensions, it can be easily plotted and understood by humans. The ability to visualize a multi-dimensional dataset can provide a means of identifying which input variables have the highest effect on determining a nominal or numeric output. Identifying these variables can provide a better means of training neural network models; models can be more easily and quickly trained using only input variables which appear to affect the outcome variable. The purpose of this project is to explore varying means of training neural networks and to utilize dimensional reduction for visualizing and understanding complex datasets.

Liles, Charles A.↗

NASA NTRSDate not supplied

The Atmosphere Observing System (AOS): Synergistic Aerosol, Cloud, Convection and Precipitation Measurement and Modeling Systems

The 2017 Decadal Survey (DS) highlighted Earth System Science themes, science and application questions, and several high priority objectives that have led to the inclusion of Aerosols (A) and Clouds-Convection-Precipitation (CCP) as Designated Observables (DOs). On June 1, 2018, several NASA centers (GSFC, LaRC, JPL, MSFC, GRC and ARC) submitted a joint Study Plan to the NASA Earth Science Division for the Aerosol (A) and Cloud, Convection, and Precipitation (CCP) Pre-formulation Study (ACCP), with the ACCP Study concluding in early 2021. The new mission now in pre-phase A is being referred to as the Atmosphere Observing System (AOS), an integral part of NASA’s Earth System Observatory (ESO) strategy. The DS and the ACCP team recognized the science merit in combining the A and CCP DOs for both enhancing the ability to address a number of science objectives and also to provide an expanded capability to address additional objectives beyond those of the individual DOs. A critical element of the ACCP observing strategy is to make extensive use of new passive and active sensors as well as of the so-called Program-of-Record (PoR), complemented by a fully integrated sub-orbital component. In order to achieve maximum benefit, all these observations need to be integrated into comprehensive observing and modeling/data assimilation systems. Such an approach requires comprehensive model-data synthesis capabilities that needs to be conceived in conjunction with the space-based and suborbital components of AOS. In this presentation we will summarize the major science goals of AOS including cloud feedbacks, atmospheric convection, emphasizing aerosol processes and aerosol radiative effects, and the synergistic aspects of clouds-precipitation-aerosol interactions. We will describe examples of how AOS data will be used across space and time to better initialize forecasts and train modeling systems, and to infuse models and data assimilation systems with AOS data for advancing operational predictions and to generate expanded hindcasts and reconstruction of the climate record.

Arlindo da Silva↗

NASA NTRS1994

Earth Observing System (EOS) Communication (Ecom) Modeling, Analysis, and Testbed (EMAT) activiy

This paper describes the Earth Observing System (EOS) Communication (Ecom) Modeling, Analysis, and Testbed (EMAT) activity performed by Code 540 in support of the Ecom project. Ecom is the ground-to-ground data transport system for operational EOS traffic. The National Aeronautic and Space Administration (NASA) Communications (Nascom) Division, Code 540, is responsible for implementing Ecom. Ecom interfaces with various systems to transport EOS forward link commands, return link telemetry, and science payload data. To understand the complexities surrounding the design and implementation of Ecom, it is necessary that sufficient testbedding, modeling, and analysis be conducted prior to the design phase. These activities, when grouped, are referred to as the EMAT activity. This paper describes work accomplished to date in each of the three major EMAT activities: modeling, analysis, and testbedding.

Desai, Vishal↗

NASA NTRSDate not supplied

Model-Specific Metadata for Enhancing Space Science Models

The Space Weather and Heliophysics modeling community, supported by the Community Coordinated Modeling Center (CCMC, https://ccmc.gsfc.nasa.gov), provides a collaborative platform for space weather models and data. Flexible metadata is vital for advancing scientific research and fostering collaboration. Our work in expressing complex simulations of the Space Weather Modeling Framework (SWMF), particularly Global Magnetosphere (GM) grid components, in terms of simple metadata records shows great promise in creating searchable and reusable units of knowledge. Such records can be readily utilized to support the process of scientific discovery, closely aligning with the goals outlined in the Open Science initiative. Our primary goal is to show the scalability and benefits of metadata-focused methodologies. This presentation highlights the potential for applying metadata methodologies to other complex models, improving usability, supplying efficient documentation and fostering interdisciplinary research.

space weather↗

NASA NTRS1981

Earth Survey Applications Division

Accomplishments of research and data analysis conducted to study physical parameters and processes inside the Earth and on the Earth's surface, to define techniques and systems for remotely sensing the processes and measuring the parameters of scientific and applications interest, and the transfer of promising operational applications techniques to the user community of Earth resources monitors, managers, and decision makers are described. Research areas covered include: geobotany, magnetic field modeling, crustal studies, crustal dynamics, sea surface topography, land resources, remote sensing of vegetation and soils, and hydrological sciences. Major accomplishments include: production of global maps of magnetic anomalies using Magsat data; computation of the global mean sea surface using GEOS-3 and Seasat altimetry data; delineation of the effects of topography on the interpretation of remotely-sensed data; application of snowmelt runoff models to water resources management; and mapping of snow depth over wheat growing areas using Nimbus microwave data.

Carpenter, L.↗

NASA NTRS2010

Creation of High Resolution Terrain Models of Barringer Meteorite Crater (Meteor Crater) Using Photogrammetry and Terrestrial Laser Scanning Methods

Barringer Meteorite Crater or Meteor Crater, AZ, has been a site of high interest for lunar and Mars analog crater and terrain studies since the early days of the Apollo-Saturn program. It continues to be a site of exceptional interest to lunar, Mars, and other planetary crater and impact analog studies because of its relatively young age (est. 50 thousand years) and well-preserved structure. High resolution (2 meter to 1 decimeter) digital terrain models of Meteor Crater in whole or in part were created at NASA Stennis Space Center to support several lunar surface analog modeling activities using photogrammetric and ground based laser scanning techniques. The dataset created by this activity provides new and highly accurate 3D models of the inside slope of the crater as well as the downslope rock distribution of the western ejecta field. The data are presented to the science community for possible use in furthering studies of Meteor Crater and impact craters in general as well as its current near term lunar exploration use in providing a beneficial test model for lunar surface analog modeling and surface operation studies.

Brown, Richard B.↗

NASA NTRSDate not supplied

Predictive Modeling of Carbon Ablators

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

NASA NTRSDate not supplied

Predictive Modeling of Carbon Ablators Using Micro and Macro-Scale Modeling

Thermal Protection Systems↗

NASA NTRS2020

Data Assimilation Enhancements to Air Force Weather’s Land Information System

The United States Air Force (USAF) has a proud and storied tradition of enabling significant advancements in the area of characterizing and modeling land state information. 557th Weather Wing (557 WW; DoD’s Executive Agent for Land Information) provides routine geospatial intelligence information to warfighters, planners, and decision makers at all echelons and services of the U.S. military, government and intelligence community. 557 WW and its predecessors have been home to the DoD’s only operational regional and global land data analysis systems since January 1958. As a trusted partner since 2005, Air Force Weather (AFW) has relied on the Hydrological Sciences Laboratory at NASA/GSFC to lead the interagency scientific collaboration known as the Land Information System (LIS). LIS is an advanced software framework for high performance land surface modeling and data assimilation of geospatial intelligence (GEOINT) information.

Wegiel, Jerry↗

NASA NTRSDate not supplied

Observation impacts in the lower troposphere and challenges of Planetary Boundary Layer data assimilation

The Goddard Earth Observing System (GEOS) developed by the NASA Global Modeling and Assimilation Office assimilates a wide range of observations to support various NASA Earth Science missions. To set the stage for follow-on Planetary Boundary Layer (PBL) science and prepare for future observing systems of the next decade, we have assessed the effectiveness of the use of existing observing systems in the lower troposphere in GEOS, and analyzed model responses to the incremental analysis update (IAU) forcing. With a better understanding of the GEOS data assimilation algorithms in the PBL, we have developed strategies for improved PBL data assimilation in GEOS. The strategies to enhance data usages in both the data assimilation system and forecast model will be presented, and the utilization of PBL height data from multiple observing systems will be discussed as well.

Yanqiu Zhu↗