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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Agilent AgileBioFoundry CRADA (Final Report)

The mission of this CRADA with Agilent was to couple powerful MS platforms (QQQ, IM-QTOF-MS) with Agilent’s novel Ultra-High-Performance Liquid Chromatography (UHPLC) fast metabolomic workflows and perform ABF Machine Learning (ML) to generated datasets. Agilent transferred UHPLC methods to PNNL and LBNL and methods were implemented and demonstrated in both labs, achieving total acquisition times of < 10 min. Metabolites analyzed using Agilent’s shared methods included metabolites from central carbon metabolism, common across hosts, and metabolites unique to engineered strains. Standards were acquired in an UHPLC-Drift Tube Ion Mobility Mass Spectrometer (DTIMS) system for the first time within the context of ABF and methods were optimized based on Agilent’s protocols. Samples from ABF hosts Pseudomonas putida, Aspergillus pseudoterreus, Aspergillus niger and Rhodosporidium toruloides were analyzed using the UHPLC-DTIMS platform for a total of 276 runs. A data analysis workflow compatible with the Experimental Data Depot (EDD) and completely shareable was developed for the acquired UHPLC-DTIMS data. Samples were analyzed using a Data Independent Acquisition Approach (DIA), which for most of the standards provided more transitions therefore increasing detection confidence. Using the data acquired by PNNL, LBNL, and Agilent’s specifications from previous ML projects, SNL applied an ensemble ML strategy to pick the best performing model for automated LC-method selection. Finally, with the contribution of the participant labs and Agilent, SNL developed an Automated Method Selection (AMS) software tool to predict the best liquid chromatography method for analysis of any new molecules of interest. Samples with novel pathways and new metabolite targets of interest are generated at a high pace in the ABF. Therefore, our accomplishment in this CRADA improved the efficiency and accuracy of strain testing by developing and implementing fast analytical methods, robust processing tools, and software for predicting the best methods for UHPLC analysis.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

Historic Global Biomass Burning Emissions for CMIP6 (BB4CMIP) Based on Merging Satellite Observations with Proxies and Fire Models (1750-2015)

Fires have influenced atmospheric composition and climate since the rise of vascular plants, and satellite data has shown the overall global extent of fires. Our knowledge of historic fire emissions has progressively improved over the past decades due mostly to the development of new proxies and the improvement of fire models. Currently there is a suite of proxies including sedimentary charcoal records, measurements of fire-emitted trace gases and black carbon stored in ice and firn, and visibility observations. These proxies provide opportunities to extrapolate emissions estimates based on satellite data starting in 1997, but each proxy has strengths and weaknesses regarding, for example, the spatial and temporal extents over which they are representative. We developed a new historic biomass burning emissions dataset starting in 1750 that merges the satellite record with several existing proxies, and uses the average of six models from the Fire Model Intercomparison Project (FireMIP) protocol to estimate emissions when the available proxies had limited coverage. According to our approach, global biomass burning emissions were relatively constant with 10-year averages varying between 1.8 and 2.3 petagrams of carbon per year. Carbon emissions increased only slightly over the full time period and peaked during the 1990's after which they decreased gradually. There is substantial uncertainty in these estimates and patterns varied depending on choices regarding data representation, especially on regional scales. The observed pattern in fire carbon emissions is for a large part driven by African fires, which accounted for 58 percent of global fire carbon emissions. African fire emissions declined since about 1950 due to conversion of savanna to cropland, and this decrease is partially compensated for by increasing emissions in deforestation zones of South America and Asia. These global fire emissions estimates are mostly suited for global analyses and will be used in the Coupled Model Intercomparison Project Phase 6 (CMIP6) simulations.

Biomass burning; Satellite observations; computer ↗
DOE OSTI2025

DOE Repository Metadata Profile (DRMP): A Metadata Framework for Advancing Interoperability and AI Readiness Across Scientific Repositories

The Department of Energy (DOE) funds a diverse and distributed ecosystem of repositories that steward scientific data, publications, and software across its research programs, user facilities, and national laboratories. While significant progress has been made in standardizing dataset-level metadata, the metadata describing repositories themselves (their identity, governance, access interfaces, policies, and technical capabilities) remains inconsistent and fragmented across DOE-funded systems. This variability limits discoverability, interoperability, automated validation, and AI-driven analysis, all of which are increasingly essential for modern scientific workflows. To address this gap, the DOE Data Curation Working Group (DCWG) developed the DOE Repository Metadata Profile (DRMP). The DRMP is a practical, community-driven framework that defines how repositories can describe themselves in a consistent, machine-actionable, and scalable manner. The DRMP is not a new metadata schema. Instead, it is a mapping profile and structured element set capturing the essential characteristics of DOE repositories. It harmonizes repository-level metadata across six widely adopted community schemas: RE3Data; DCAT-US v3; Schema.org; Dublin Core; DataCite 4.6; and PREMIS 3.0. This harmonization eliminates reinvention and enables interoperability within DOE and across the broader scientific ecosystem. A core objective of the DRMP is to reduce burden on repositories by allowing them to reuse their existing metadata through a Rosetta-style crosswalk rather than redesigning local implementations. The profile introduces a three-level conformance model that supports incremental adoption: • Level 1 – Minimum Viable Record (MVR): foundational identification elements required for workflows, project registration, and basic repository presence. • Level 2 – Interoperable: structured metadata enabling alignment with national and international discovery systems. • Level 3 – AI-Ready: enhanced provenance, policy transparency, fixity, semantic context, and capabilities that support automated reasoning, model training governance, and machine-assisted curation. To support implementation, the DRMP includes JSON Schema definitions, OpenAPI patterns, and MCP templates that allow repositories to publish machine-readable metadata directly within existing platforms. These resources are modular and lightweight, enabling adoption without major architectural change. Adopting the DRMP enables repositories to: • Enhance discoverability and interoperability by aligning identifiers, classifications, and descriptive elements across widely used schema standards. • Support federated discovery and cross-registration across DOE systems, Data.gov, and international catalogs. • Enable AI agents and workflow orchestration systems to interpret repository-level metadata within the American Science Cloud (AmSC) through Model Context Protocol (MCP)-based context publication. • Demonstrate alignment with DOE’s open science, stewardship, and FAIR data priorities. This guidance represents a community-driven step forward. Through voluntary adoption and continued feedback, the DRMP advances a cohesive, machine-actionable description of DOE repositories that supports FAIR data practices, preparing the infrastructure for AI-enabled research, and strengthening the discoverability and reuse of DOE’s scientific outputs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2026

CHESS 2025: Leaf Area Index (LAI) for meadow, shrub, tree, and understory vegetation

This dataset contains Leaf Area Index (LAI) measurements made as part of the Colorado Headwaters Ecological Spectroscopy Study (CHESS) during June and July of 2025. Data were collected in the Upper Gunnison Basin, Colorado, across three study domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). Field observations of LAI were collected within 72 hours of airborne data collection by the National Ecological Observatory Network’s Aerial Observation Platform (NEON AOP). The NEON AOP collected waveform LiDAR (Light Detection and Ranging) and imaging spectrometer data in 426 spectral bands from the visible to shortwave infrared. LAI measurements were collected using the LICOR LAI-2200C Plant Canopy Analyzer following protocols outlined in the instrument manual (LI-COR 2019). Sampling targeted four distinct vegetation types: meadows, shrubs, trees, and aspen forest understory. We have archived data separately by site type because different field methods were used for each. At meadow sites, measurements were made at the four corners of 1m x 1m plots, with the instrument moving inward toward the center of the plot. At shrub sites, we measured the canopies of individual shrubs. At tree sites, we made measurements within a 10m x 10m subplot centered around a focal tree, with 30 observations taken on a regular grid. At aspen understory sites, we measured overstory trees following the tree protocol and understory herbaceous vegetation following the meadow protocol. All measurements included above-canopy (A) and below-canopy (B) readings, with specific protocols for scattering correction measurements in direct-sun conditions. Data were processed using the R package `rlai` (Worsham 2025). This package includes functions to calculate LAI, gap fraction, apparent clumping factor (Ω), scattering correction, and other canopy metrics. Package contents: Full file descriptions appear in ‘flmd.csv’. Files named according to the convention ‘lai_*_summary_data_cleaned.csv’ contain summary values of LAI, apparent clumping factor (Ωapp), and scattering correction factors for each site. These are the analysis-ready products that most data users will work with. Files named ‘lai_*_metadata_cleaned.csv’ contain additional site-level observations made during field collection. We have also archived intermediate and supplementary data for users who wish to check our processing approach or apply alternative methods. ‘raw_lai_2200C.zip’ contains the raw files as read from the LI-COR instrument, with no processing applied, in TXT format. The zip archive contains subdirectories by site type, which are further subdivided by sampling area. Filenames correspond to the sampling site number. ‘intermediate_results.zip’ contains detailed output from the processing routines, in JSON format. The zip archive contains subdirectories by site type; filenames correspond to the sampling site number. ‘scattering_correction_logs.zip’ contains logfiles from the implementation of Kobayashi et al.'s (2013) scattering correction algorithm. The logfiles report values of several parameters at each iteration of the algorithm, as the model converges toward a stable solution. They are intended for users who want to verify scattering correction performance. The zip archive contains subdirectories by site type; filenames correspond to the sampling site number. ‘spot_checks.csv’ reports LAI and other values for a small number of files processed with LI-COR FV2200 software (LI-COR 2013) using the same control parameters as in our R-based approach. Additional metadata are provided in a data dictionary describing column names and definitions (dd.csv), and in a file-level metadata file (flmd.csv). All zip files can be expanded with common archive utilities. TXT, CSV, and JSON files can be ingested into R or Python computing environments or read in common text editor utilities. Geospatial information: Geospatial data for mapping measurement site locations are in the files CHESS_polygons_lai_UTM.geojson, CHESS_polygons_shrub_UTM.geojson, and CHESS_polygons_meadow_UTM.geojson in the companion geospatial package for the 2025 CHESS campaign, ‘CHESS 2025: Location data for field observations and sampling’ (Henderson et al., 2026). CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgement: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. * Todorov and Worsham are co–first authors.

2018 NEON and 2025 CHESS Campaigns↗
DOE OSTI2025

Microreactor Automated Control System - Digital Twin Models and Advanced Control Systems Updates

Automation of control systems is expected to be important in the economic and safe operation of microreactors. Therefore, there is a need to develop and demonstrate automated control for microreactors, along with the development of testbeds for this purpose. This report provides updates on the status of a nonnuclear microreactor automated control system (MACS)—a real-time, hardware-in-the-loop testbed for non-nuclear testing of microreactor control system automation. A real-time hardware-in-the-loop testbed incorporates the realistic dynamics of physical systems into control system development and testing. The collaborative effort between Oak Ridge National Laboratory (ORNL) and Idaho National Laboratory (INL) resulted in the development of a prototypic microreactor plant-level digital twin that includes the reactor and a balance of plant system. Advanced control strategies were incorporated to demonstrate testing of control automation solutions. The gRPC communication protocol, which was implemented in the hardware-in-the-loop testbed by INL, was coupled to a digital twin model developed using the TRANsient Simulation Framework of Reconfigurable Models (TRANSFORM) library in Modelica. This digital twin simulation was tested with the ViBRANT hardware for realistic feedback and visual representation of control action in real time. A modular Python client structure was developed to manage functional mock-up unit-based simulation and real-time gRPC communication. Hardware-in-the-loop testing indicated that the modeled reactor—a natural-convection, molten-salt coolant loop configuration—responds well to control of drum positioning for modulation of reactor core power, as well as system-level control and downstream demand changes. Ongoing research is focused on integrating additional control algorithms that utilize data from newly included sensors within the MACS hardware testbed, as well as demonstrating and assessing the performance of the different automated control algorithms on multiple additional operational scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

The accurate and reliable prediction of protein–ligand binding affinities can play a central role in the drug discovery process as well as in personalized medicine. Of considerable importance during lead optimization are the alchemical free energy methods that furnish an estimation of relative binding free energies (RBFE) of similar molecules. Recent advances in these methods have increased their speed, accuracy, and precision. This is evident from the increasing number of retrospective as well as prospective studies employing them. However, such methods still have limited applicability in real-world scenarios due to a number of important yet unresolved issues. Here, we report the findings from a large data set comprising over 500 ligand transformations spanning over 300 ligands binding to a diverse set of 14 different protein targets which furnish statistically robust results on the accuracy, precision, and reproducibility of RBFE calculations. We use ensemble-based methods which are the only way to provide reliable uncertainty quantification given that the underlying molecular dynamics is chaotic. These are implemented using TIES (Thermodynamic Integration with Enhanced Sampling). Results achieve chemical accuracy in all cases. Ensemble simulations also furnish information on the statistical distributions of the free energy calculations which exhibit non-normal behavior. We find that the “enhanced sampling” method known as replica exchange with solute tempering degrades RBFE predictions. We also report definitively on numerous associated alchemical factors including the choice of ligand charge method, flexibility in ligand structure, and the size of the alchemical region including the number of atoms involved in transforming one ligand into another. Our findings provide a key set of recommendations that should be adopted for the reliable application of RBFE methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Parallel Simulation of Quantum Networks with Distributed Quantum State Management

Quantum network simulators offer the opportunity to cost-efficiently investigate potential avenues for building networks that scale with the number of users, communication distance, and application demands by simulating alternative hardware designs and control protocols. Several quantum network simulators have been recently developed with these goals in mind. As the size of the simulated networks increases, however, sequential execution becomes time-consuming. Parallel execution presents a suitable method for scalable simulations of large-scale quantum networks, but the unique attributes of quantum information create unexpected challenges. In this work, we identify requirements for parallel simulation of quantum networks and develop the first parallel discrete-event quantum network simulator by modifying the existing serial simulator SeQUeNCe. Our contributions include the design and development of a quantum state manager (QSM) that maintains shared quantum information distributed across multiple processes. We also optimize our parallel code by minimizing the overhead of the QSM and decreasing the amount of synchronization needed among processes. Using these techniques, we observe a speedup of 2 to 25 times when simulating a 1,024-node linear network topology using 2 to 128 processes. We also observe an efficiency greater than 0.5 for up to 32 processes in a linear network topology of the same size and with the same workload. We repeat this evaluation with a randomized workload on a caveman network. We also introduce several methods for partitioning networks by mapping them to different parallel simulation processes. We have released the parallel SeQUeNCe simulator as an open source tool alongside the existing sequential version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Simple, Secure, Internet Delivery of MOOSE-based Applications

Application packaging and distribution are the final steps for delivering software to end-users; both are frequently neglected when creating scientific software. Commercial businesses rely on electronic distribution systems that have rendered disk drives obsolete. Still, national laboratories continue to rely heavily on removable media to distribute and limit access to controlled applications. With increasing concerns of unauthorized copying of sensitive applications, a modern distribution system that utilizes cryptographically secure communication and authentication protocols has been developed. This new distribution system will secure the chain of custody for nuclear software while simultaneously simplifying access to these tools. This report summarizes four primary advancements made toward the secure distribution of Nuclear Energy Advanced Modeling and Simulation (NEAMS)-developed, Multiphysics Object Oriented Simulation Environment (MOOSE)-based applications: application installation, package distribution, automated package building, and distribution of documentation. NEAMS is currently developing more than ten separate applications based on the open-source MOOSE Framework. Distribution of these applications has primarily been accomplished by distributing source code, with end-users compiling the applications themselves. This work created a mechanism where MOOSE applications can be installed in a similar way to any other software. This allows both administrators and end-users simplified access to runnable executables. With this new installation capability, it was then possible to rethink distribution. A new, secure capability for delivering MOOSE-based applications over the internet has been created. This system requires unique cryptographic tokens for authentication, greatly securing the custody chain for software. Once granted access, installation of any NEAMS code can be accomplished with these terminal commands: "conda install ncrc" "ncrc install ncrc-bison." After these two commands (and authenticating) the BISON application will be securely down- loaded from Idaho National Laboratory (INL)’s servers, installed, and ready to use. To enable this new distribution capability to be successful, the open-source Continuous Integration, Verification, Enhancement, and Testing (CIVET) Continuous Integration (CI) capability was augmented to add Continuous Delivery (CD). CD enables the automated building and packaging of MOOSE-based applications as they are modified by development teams, ensuring that our customers can obtain up-to-date versions of the software at any time. The need for instruction on how to use these applications was addressed through modifications to the MOOSE documentation system. The MooseDocs capability, which enables robust documentation of MOOSE-based applications, has been extended to allow both for the installation of documentation and the packaging of documentation with installed applications. Together, these enhancements form the core of a new, secure distribution mechanism for nuclear simulation tools. In concert with the Nuclear Computational Resource Center (NCRC), NEAMS- developed applications will now be straightforward to obtain securely.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Active High Assurance Authentication Protocol (AHAAP)

The AHAAP Maturation Project involves maturation and evaluation of a patented zero-trust tamper-resistant high-assurance session-less dynamic and active device authentication protocol that simultaneously authenticates identity and provides integrity verification in a single step, substantially reducing the risk of cyberattack, and eliminating the need for costly and complex conventional communication security systems requirements (i.e., cryptography, Public Key Infrastructure (PKI), and key management). These cybersecurity attributes of the technology must be preserved when applying the technology to different cybersecurity solutions, including Command & Control (C&C), Over-the-Air (OTA) update, Common Access Card (CAC), and distributed energy resource (DER) implementations, among others. The technology research objective is to test and verify that the cybersecurity attributes of the technology are not degraded in different cybersecurity applications. The primary technology development objective is to build minimum viable products to demonstrate the technology addresses today’s cybersecurity threats so that prospective investors, strategic partners, regulatory agencies, and commercial customers can interact with and assess the protection assured by the technology. The AHAAP Maturation Project goal is to develop, test, and validate one or more AHAAP implementations. The AHAAP Maturation Project tasks are: (i) engineer AHAAP implementation software, (ii) build a functional prototype that implements the AHAAP software for demonstration, testing, analysis, and evaluation purposes, and (iii) generate a report detailing the results of the AHAAP C&C software and hardware implementation. The final project deliverables are: (i) AHAAP software implementation and prototype, (ii) a report from Sandia National Laboratories detailing the results of the AHAAP implementations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Securing Federated Learning Against Active Reconstruction Attacks

Federated Learning (FL) has amassed notable attention for its ability to preserve user privacy while emphasizing the retainment of model training efficiency. Due to this potential, FL has been integrated in many domains, such as healthcare, finance, law, and industrial engineering, where data cannot be easily exchanged due to sensitive information and strict privacy laws. However, current research has indicated that FL protocols are easily compromised by active data reconstruction attacks employed by actively dishonest servers. The malicious modification of global model parameters allows an actively dishonest server to obtain a direct copy of users’ private data via gradient inversion. Here, this class of attacks is highly underexplored and continues to be a major challenge due to the intense threat model. In this paper, we propose OASIS as a scalable and modality-agnostic defense based on data augmentation that counteracts active data reconstruction attacks while preserving model performance. To generalize our defense, we uncover the intuition behind gradient inversion that enables these attacks and theoretically establish the conditions by which the defense can be considered robust regardless of attack design. From this, we formulate our defense with data augmentation that illustrates its ability to undermine the attack principle. We evaluate OASIS on five real-world datasets–two image-based (ImageNet and CIFAR100) and three text-based (Wikitext, Stack Overflow, and Shakespeare)–which span diverse uses cases such as vision tasks and language modeling. Comprehensive evaluations on these datasets exhibit the efficacy of OASIS and highlight its feasibility as a solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

AutoLabs: cognitive multi-agent systems with self-correction for autonomous chemical experimentation

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges. In this work, we introduce AutoLabs, a self-correcting, multi-agent architecture designed to autonomously translate natural-language instructions into executable protocols for a high-throughput liquid handler. The system engages users in dialogue, decomposes experimental goals into discrete tasks for specialized agents, performs tool-assisted stoichiometric calculations, and iteratively self-corrects its output before generating a hardware-ready file. We present a comprehensive evaluation framework featuring five benchmark experiments of increasing complexity, from simple sample preparation to multi-plate timed syntheses. Through a systematic ablation study of 20 agent configurations, we assess the impact of reasoning capacity, architectural design (single- vs. multi-agent), tool use, and self-correction mechanisms. Our results demonstrate that agent reasoning capacity is the most critical factor for success, reducing quantitative errors in chemical amounts (nRMSE) by over 85% in complex tasks. When combined with a multi-agent architecture and iterative self-correction, AutoLabs approaches expert-authored reference procedures on the benchmark (F1-score > 0.89) on challenging multi-plate syntheses. These findings establish a clear blueprint for developing robust and trustworthy AI partners for autonomous laboratories, highlighting the synergistic effects of modular design, advanced reasoning, and self-correction to ensure both performance and reliability in high-stakes scientific applications. Code: https://github.com/pnnl/autolabs

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows

The integration of Large Language Models (LLMs) into scientific research promises to accelerate discovery, yet a significant gap remains between the dynamic reasoning of Artificial Intelligence (AI) agents and the static, deterministic nature of canonical scientific workflows. This paper introduces ADEPT (Agentic Discovery and Exploration Platform for Tools), a reference architecture and pedagogical framework explicitly designed to bridge this gap. ADEPT's primary mission is to provide a transparent, "glass-box" environment where researchers and engineers can learn to effectively wrap established scientific software (e.g., BLAST, Nextflow pipelines) and compose it into reliable, agent-driven workflows. We describe its modular, multi-server architecture, which leverages the Model Context Protocol (MCP) for tool serving, LangGraph for robust agentic orchestration, and a secure nsjail-based sandbox for safe code execution. By prioritizing architectural clarity, safety, and modularity, ADEPT serves as an extensible blueprint for building trustworthy AI-augmented systems and fosters the collaborative development necessary to responsibly employ agentic AI for science. We provide practical examples of how to adapt and extend this framework, highlighting its utility in workforce development and AI-readiness capabilities across research and development projects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Comprehensive compartmental model and calibration algorithm for the study of clinical implications of the population-level spread of COVID-19: a study protocol

The complex dynamics of the coronavirus disease 2019 (COVID-19) pandemic has made obtaining reliable long-term forecasts of the disease progression difficult. Simple mechanistic models with deterministic parameters are useful for short-term predictions but have ultimately been unsuccessful in extrapolating the trajectory of the pandemic because of unmodelled dynamics and the unrealistic level of certainty that is assumed in the predictions. We propose a 22-compartment epidemiological model that includes compartments not previously considered concurrently, to account for the effects of vaccination, asymptomatic individuals, inadequate access to hospital care, post-acute COVID-19 and recovery with long-term health complications. Additionally, new connections between compartments introduce new dynamics to the system and provide a framework to study the sensitivity of model outputs to several concurrent effects, including temporary immunity, vaccination rate and vaccine effectiveness. Subject to data availability for a given region, we discuss a means by which population demographics (age, comorbidity, socioeconomic status, sex and geographical location) and clinically relevant information (different variants, different vaccines) can be incorporated within the 22-compartment framework. Considering a probabilistic interpretation of the parameters allows the model's predictions to reflect the current state of uncertainty about the model parameters and model states. We propose the use of a sparse Bayesian learning algorithm for parameter calibration and model selection. This methodology considers a combination of prescribed parameter prior distributions for parameters that are known to be essential to the modelled dynamics and automatic relevance determination priors for parameters whose relevance is questionable. This is useful as it helps prevent overfitting the available epidemiological data when calibrating the parameters of the proposed model. Population-level administrative health data will serve as partial observations of the model states.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1996

The Spacelab-Mir-1 "Greenhouse-2" experiment

The Spacelab-Mir-1 (SLM-1) mission is the first docking of the Space Shuttle Atlantis (STS-71) with the Orbital Station Mir in June 1995. The SLM-1 "Greenhouse-2" experiment will utilize the Russian-Bulgarian-developed plant growth unit (Svet). "Greenhouse-2" will include two plantings (1) designed to test the capability of Svet to grow a crop of Superdwarf wheat from seed to seed, and (2) to provide green plant material for post-flight analysis. Protocols, procedures, and equipment for the experiment have been developed by the US-Russian science team. "Greenhouse-2" will also provide the first orbital test of a new Svet Instrumentation System (SIS) developed by Utah State University to provide near real time data on plant environmental parameters and gas-exchange rates. SIS supplements the Svet control and monitoring system with additional sensors for substrate moisture, air temperature, IR leaf temperature, light, oxygen, pressure, humidity, and carbon-dioxide. SIS provides the capability to monitor canopy transpiration and net assimilation of the plants growing in each vegetation unit (root zone) by enclosing the canopy in separate, retractable, ventilated leaf chambers. Six times during the seed-to-seed experiment, plant samples will be collected, leaf area measured, and plant parts fixed and/or dried for ground analysis. A second planting initiated 30 days before the arrival of a U.S. Shuttle [originally planned to be STS-71] is designed to provide green material at the vegetative development stage for ground analysis. [As this paper is being edited, the experiment has been delayed until after the arrival of STS-71.].

Non-NASA Center↗
NASA NTRS2022

SpaceVPX Interoperability Assessment

The existing VMEbus (VersaModular Eurocard bus) International Trade Association (VITA)-78 industry standard, also known as SpaceVPX, is an avionics board- and chassis-level standard derived from the OpenVPX standard as defined in VITA-65. While VITA-65 defines backplane and board-level profiles from COTS vendors to ensure interoperability of products used in developing systems and subsystems, the VITA-78 standard defines SpaceVPX to incorporate fault tolerance features that are required by many spaceflight systems. However, VITA-78 allows so much flexibility that interoperability between modules cannot be assured. This assessment provides guidelines on the use of, and extensions to, the VITA-78 standard to enable avionics interoperability for future NASA missions. The assessment team was comprised of subject matter experts (SMEs) from Goddard Space Flight Center (GSFC), the Jet Propulsion Laboratory (JPL), Johnson Space Center (JSC), and Langley Research Center (LaRC). The team included valuable external consulting support from a SME who was a key participant in the development of the VITA-78 standard. The team had extensive collaboration with the NASA Space Technology Mission Directorate (STMD) High Performance Spaceflight Computing (HPSC) project, specifically in the development of SpaceVPX interconnect findings, observations, and NESC recommendations. To provide an understanding of the breadth of implementations that SpaceVPX must accommodate, multiple NASA use cases were analyzed to assess the requirements for SpaceVPX implementations across a wide range of NASA missions (Appendix C). Applications included crewed missions, science missions, and orbital and surface robotic systems. Product surveys were conducted to assess the level of industry support for SpaceVPX, applications, and the variations in their implementations (Appendix D). In-depth analysis was conducted in the areas of: (a) power management and distribution, (b) form factors and daughtercards, (c) interconnect, and (d) fault tolerance. Leveraging the use cases, product surveys, and SMEs from multiple NASA Centers, these areas were analyzed to determine the range of implementations permitted by the VITA-78 standard and potential interoperability issues. Applicable findings and NESC recommendations were provided for each area. During this assessment, there were multiple opportunities to engage with other agencies to learn about their interest in SpaceVPX, their strategies for implementing SpaceVPX-based systems, and their internal development efforts. These engagements also generated findings and NESC recommendations. Based on this assessment analysis, NESC recommendations were made regarding the feature set and module profiles to support NASA SpaceVPX implementations. This feature set includes restrictions on features in VITA-78, and extensions to the standard. Key recommendations in this area include the use of 10 Gigabit Ethernet and Peripheral Component Interconnect Express (PCIe) as high bandwidth interconnect on the backplane, the retention of SpaceWire interconnect for control functions, and support for 3U (unit) and 6U, form factors for NASA systems. Restrictions were proposed on the usage of user-defined signals to promote interoperability, and specific power managements and distribution schemes for 3U systems. Beyond the technical implementation of SpaceVPX, recommendations were made on areas that warrant further investigation. Primary among these is the recommendation for NASA to collaborate with other space-going agencies and industry to incorporate recommendations into a future ‘dot spec’ of VITA-78. This would ensure wide adoption and availability of the modules that comply with the specification. The assessment includes appendices with candidate module profiles that can be considered as a starting point for this activity, and example systems based on the recommendations. Follow-on studies are recommended for architectures beyond SpaceVPX to address potential enhancements including condensed set of interconnect, software required to implement protocol layers on the interconnect (and other features), alternative power architectures, and system-level testability.

SpaceVPX↗
DOE OSTI2023

Are System Baselines within OT Environments Feasible?

Critical infrastructure stakeholders need to baseline their systems to understand expected protocol communications.Baseline behaviors may vary based on operational context.Expected operations during a maintenance window, for example, may be different from normal operations.Furthermore, constructing system baselines for Industrial Control Systems (ICS) is difficult and time-consuming.ICS processes generate artifacts expressed across heterogeneous data sources such as network and device logs. There needs to be a corpus of data in order to develop and compare methods that evaluate the feasibility, performance, and generality of approaches to construct baselines for ICS events. Standalone repositories of network packet captures are insufficient to develop methods to classify or recognize operational events expressed across multiple data sources. Moreover, static data corpora do not enable researchers to compare the impact of changing the underlying system for which a baseline is being constructed and this limits the ability to evaluate the performance of system baselines given system changes (e.g. patches, configuration, maintenance events). In order to address these limitations within the community, this talk intends to promote discussion about the state of the practice of constructing baselines. In this manner, we can continue to understand requirements within industry that are not being met by current approaches to baseline construction. This talk builds on two previous talks on the topic of system baselines for OT environments. First, Weaver co-presented at the RSA Conference ICS Sandbox with Dan Gunter. The talk confirmed the need within industry to construct baselines across multiple types of data sources relative to the semantics of specific business processes. Second, Weaver presented at IEEE Security and Privacy Workshop on Language-Theoretic Security.

02 PETROLEUM↗
DOE OSTI2026

SuperLab 2.0 Showcase: Connecting Five Labs to Tackle Grid Complexity and Unlock Unique Grid Asset Potential

SuperLab 2.0 (5-Lab Demo) is a collaborative, national-scale experiment showcasing the coordination of geographically distributed energy assets in real time. The demonstration integrates 25 physical and digital assets, spanning wind, PV, batteries, electrolyzers, DC fast chargers, microgrid controllers, building automation systems, small modular reactor (SMR), control centers, and gas turbines, across five DOE national laboratories-NLR, INL, NETL, LBNL, and SNL. These assets are unified using Energy Sciences Network (ESnet), a low-latency, high-performance U.S. Department of Energy's (DOE) network, and controlled via a centralized energy controller hosted at NLR's ARIES facility. The demonstration validates the ability to stress-test hybrid energy systems under dynamic scenarios to de-risk advanced control strategies for greater resilience and flexibility. SuperLab 2.0 (5-Lab Demo) showcased a major advancement in federated national laboratory collaboration, enabling real-time, cross-laboratory experimentation to coordinate geographically dispersed distributed energy resources (DERs) using various communication protocols and networks. SuperLab 2.0 (5-Lab Demo) built on previous demonstrations conducted between NLR-PNNL and NLR-INL connecting diverse assets including distant protection devices, a SMR simulator, and a high temperature electrolyzer (HTE). Previous demos were based on a single connection between two labs with minimal coordination challenges. The 5-Lab demo with a centralized controller, distributed testbeds across different geographical locations, and use of protocols-based communication represents a scenario closer to real-world grid operations that coordinate resources across a region to meet system needs. This experiment studied how local DER controllers interact with a centralized energy controller during normal and abnormal events to maintain reliability. The SuperLab team across the five labs implemented a notional power system model equivalent of transmission and distribution lines, represented by the data networks interconnecting the labs. Each lab continuously exchanged local parameters (such as P and Q) from its Hardware-In-Loop (CHIL) and Power Hardware-In-Loop (PHIL) assets through centralized energy controller at NLR, enabling real-time interaction and coordination across sites. By leveraging ESnet as the communication backbone, the team successfully operated the distributed assets as a unified power system, with each bus represented by a different laboratory. This setup mirrors how assets interact in real-world power systems across dispersed locations with various protocols and latencies. At each lab site, assets were operated using their own local controllers which were coordinated through an overarching operation and control layer of centralized energy controller, equivalent to how an energy management system (EMS) orchestrates assets across a regional or national grid. SuperLab's federated connectivity utilized a Digital Real-Time Simulators (DRTS)-type gateway to connect Controller Hardware-In-Loop (CHIL) and PHIL assets between labs. To enable this federated connection through ESnet, a deterministic network was established where latency variations were consistent. This consistency allowed the development of digital filters for the power system assets across CHIL and PHIL interfaces to avoid unstable and unreliable grid conditions. This report provides an overview of the cross-laboratory configuration and offers insights into interconnecting geographically distributed research assets to test them as if they were co-located. This experiment represents a step toward linking nine DOE national laboratories, enabling nation-wide simulations that can address utility-driven challenges with grid resilience, flexibility, and modernization.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2015

Simulated Impacts of Climate Change on Water Use and Yield of Irrigated Sugarcane in South Africa

Reliable predictions of climate change impacts on water use, irrigation requirements and yields of irrigated sugarcane in South Africa (a water-scarce country) are necessary to plan adaptation strategies. Although previous work has been done in this regard, methodologies and results vary considerably. The objectives were (1) to estimate likely impacts of climate change on sugarcane yields, water use and irrigation demand at three irrigated sugarcane production sites in South Africa (Malelane, Pongola and La Mercy) for current (1980-2010) and future (2070-2100) climate scenarios, using an approach based on the Agricultural Model Inter-comparison and Improvement Project (AgMIP) protocols; and (2) to assess the suitability of this methodology for investigating climate change impacts on sugarcane production. Future climate datasets were generated using the Delta downscaling method and three Global Circulation Models (GCMs) assuming atmospheric CO2 concentration [CO2] of 734 ppm(A2 emissions scenario). Yield and water use were simulated using the DSSAT-Canegro v4.5 model. Irrigated cane yields are expected to increase at all three sites (between 11 and 14%), primarily due to increased interception of radiation as a result of accelerated canopy development. Evapotranspiration and irrigation requirements increased by 11% due to increased canopy cover and evaporative demand. Sucrose yields are expected to decline because of increased consumption of photo-assimilate for structural growth and maintenance respiration. Crop responses in canopy development and yield formation differed markedly between the crop cycles investigated. Possible agronomic implications of these results include reduced weed control costs due to shortened periods of partial canopy, a need for improved efficiency of irrigation to counter increased demands, and adjustments to ripening and harvest practices to counter decreased cane quality and optimize productivity. Although the Delta climate data downscaling method is considered robust, accurate and easily-understood, it does not change the future number of rain-days per month. The impacts of this and other climate data simplifications ought to be explored in future work. Shortcomings of the DSSAT-Canegro model include the simulated responses of phenological development, photosynthesis and respiration processes to high temperatures, and the disconnect between simulated biomass accumulation and expansive growth. Proposed methodology refinements should improve the reliability of predicted climate change impacts on sugarcane yield.

Climate change↗