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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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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Leveraging public AI tools to explore systems biology resources in mathematical modeling

Predictive mathematical modeling is an essential part of systems biology and is interconnected with information management. Systems biology information is often stored in specialized formats to facilitate data storage and analysis. These formats are not designed for easy human readability and thus require specialized software to visualize and interpret results. Therefore, comprehending modeling and underlying networks and pathways is contingent on mastering systems biology tools, which is particularly challenging for users with no or little background in data science or system biology. To address this challenge, we investigated the usage of public Artificial Intelligence (AI) tools in exploring systems biology resources in mathematical modeling. We tested public AI’s understanding of mathematics in models, related systems biology data, and the complexity of model structures. Our approach can enhance the accessibility of systems biology for non-system biologists and help them understand systems biology without a deep learning curve.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Using Machine Learning to Develop a Predictive Understanding of the Impacts of Extreme Water Cycle Perturbations on River Water Quality

This whitepaper addresses to two focal areas – (3) Insight gleaned from complex data using Artificial Intelligence (AI), and other advanced techniques (primary), and (2) Predictive modeling through the use of AI techniques and AI-derived model components (secondary). This topic is directly relevant to four DOE Earth and Environmental Systems Science Division Grand Challenges: integrated water cycle, biogeochemistry, drivers and responses in the Earth system, and data-model integration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Business Case Analysis for Artificial Intelligence-Large Language Model Technology Integration

AI-assisted processes are expected to enhance operational efficiency and improve decision-making, supporting the long-term economic viability of nuclear power plants. However, detailed business analyses of AI-generated cost savings are rarely performed. Given the recent industry interest in Large Language Model (LLM), the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program has conducted a comprehensive business case analysis of LLM Artificial Intelligence (AI) implementation in nuclear plant engineering workflows. The research employed three complementary business case approaches to evaluate impact of an LLM, using three representative engineering processes as use-cases: Boric Acid Corrosion (BAC) Evaluations, Maintenance Rule Evaluations, and 10 CFR 50.59 Screenings. Through detailed workload analyses and structured interviews, the study quantified significant efficiency improvements ranging from 11% to 59% across these processes. The research further considers how these efficiency gains could translate into tangible reliability improvements through enhanced engineering capacity. Analysis of historical plant trip data indicates that enabling engineers to focus on proactive reliability activities could provide substantial financial benefits through avoided outages, potentially generating greater value than the direct efficiency improvements alone. By documenting successful applications, implementation challenges, and strategic opportunities, this research provides nuclear utilities with a practical framework for evaluating the value of AI technology to support long-term operations through advanced digital technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Inference-Optimized AI and High Performance Computing for Gravitational Wave Detection at Scale

We introduce an ensemble of artificial intelligence models for gravitational wave detection that we trained in the Summit supercomputer using 32 nodes, equivalent to 192 NVIDIA V100 GPUs, within 2 h. Once fully trained, we optimized these models for accelerated inference using NVIDIA TensorRT. We deployed our inference-optimized AI ensemble in the ThetaGPU supercomputer at Argonne Leadership Computer Facility to conduct distributed inference. Using the entire ThetaGPU supercomputer, consisting of 20 nodes each of which has 8 NVIDIA A100 Tensor Core GPUs and 2 AMD Rome CPUs, our NVIDIA TensorRT-optimized AI ensemble processed an entire month of advanced LIGO data (including Hanford and Livingston data streams) within 50 s. Our inference-optimized AI ensemble retains the same sensitivity of traditional AI models, namely, it identifies all known binary black hole mergers previously identified in this advanced LIGO dataset and reports no misclassifications, while also providing a 3X inference speedup compared to traditional artificial intelligence models. We used time slides to quantify the performance of our AI ensemble to process up to 5 years worth of advanced LIGO data. In this synthetically enhanced dataset, our AI ensemble reports an average of one misclassification for every month of searched advanced LIGO data. We also present the receiver operating characteristic curve of our AI ensemble using this 5 year long advanced LIGO dataset. This approach provides the required tools to conduct accelerated, AI-driven gravitational wave detection at scale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Addressing bias in bagging and boosting regression models

As artificial intelligence (AI) becomes widespread, there is increasing attention on investigating bias in machine learning (ML) models. Previous research concentrated on classification problems, with little emphasis on regression models. This paper presents an easy-to-apply and effective methodology for mitigating bias in bagging and boosting regression models, that is also applicable to any model trained through minimizing a differentiable loss function. Our methodology measures bias rigorously and extends the ML model's loss function with a regularization term to penalize high correlations between model errors and protected attributes. We applied our approach to three popular tree-based ensemble models: a random forest model (RF), a gradient-boosted model (GBT), and an extreme gradient boosting model (XGBoost). We implemented our methodology on a case study for predicting road-level traffic volume, where RF, GBT, and XGBoost models were shown to have high accuracy. Despite high accuracy, the ML models were shown to perform poorly on roads in minority-populated areas. Our bias mitigation approach reduced minority-related bias by over 50%.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Pretraining Billion-Scale Geospatial Foundational Models on Frontier

As AI workloads increase in scope, generalization capability becomes challenging for small task-specific models and their demand for large amounts of labeled training samples increases. On the contrary, Foundation Models (FMs) are trained with internet-scale unlabeled data via self-supervised learning and have been shown to adapt to various tasks with minimal fine-tuning. Although large FMs have demonstrated significant impact in natural language processing and computer vision, efforts toward FMs for geospatial applications have been restricted to smaller size models, as pretraining larger models requires very large computing resources equipped with state-of-the-art hardware accelerators. Current satellite constellations collect 100+TBs of data a day, resulting in images that are billions of pixels and multimodal in nature. Such geospatial data poses unique challenges opening up new opportunities to develop FMs. We investigate billion scale FMs and HPC training profiles for geospatial applications by pretraining on publicly available data. We studied from end-to-end the performance and impact in the solution by scaling the model size. Our larger 3B parameter size model achieves up to 30% improvement in top1 scene classification accuracy when comparing a 100M parameter model. Moreover, we detail performance experiments on the Frontier supercomputer, America's first exascale system, where we study different model and data parallel approaches using PyTorch's Fully Sharded Data Parallel library. Specifically, we study variants of the Vision Transformer architecture (ViT), conducting performance analysis for ViT models with size up to 15B parameters. By discussing throughput and performance bottlenecks under different parallelism configurations, we offer insights on how to leverage such leadership-class HPC resources when developing large models for geospatial imagery applications.

Tsaris, Aristeidis (aris)↗
DOE OSTI2020

Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences

Data science has primarily focused on big data, but for many physics, chemistry, and engineering applications, data are often small, correlated and, thus, low dimensional, and sourced from both computations and experiments with various levels of noise. Typical statistics and machine learning methods do not work for these cases. Expert knowledge is essential, but a systematic framework for incorporating it into physics-based models under uncertainty is lacking. Here, we develop a mathematical and computational framework for probabilistic artificial intelligence (AI)–based predictive modeling combining data, expert knowledge, multiscale models, and information theory through uncertainty quantification and probabilistic graphical models (PGMs). We apply PGMs to chemistry specifically and develop predictive guarantees for PGMs generally. Our proposed framework, combining AI and uncertainty quantification, provides explainable results leading to correctable and, eventually, trustworthy models. The proposed framework is demonstrated on a microkinetic model of the oxygen reduction reaction.

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

Using Artificial Intelligence to Improve Reliability and Operational Efficiency of Small-Scale Hydroelectric Distributed Generation

Reliability and resilience are critical concerns for distributed generation (DG) at the rural electric level. The integration of renewable energy sources, such as small-scale hydroelectric distributed generators (hydro DGs), introduces operational challenges, particularly regarding aging infrastructure and grid stability. Artificial Intelligence (AI)-driven Machine Learning (ML) models and applications of Large Language Models (LLMs) offer promising solutions for optimizing DG operations and enhancing resilience. This paper explores AI-based models for improving efficiency, fault resolution, and outage mitigation in small-scale hydro DGs. Furthermore, it highlights the development of a centralized, AI-powered information portal for rural electric cooperatives and municipalities. The research evaluates hydro DG plant models and discusses the applicability of AI-powered question-answering tools for real-time operations, focusing on statistical data, load flow, voltage regulation, and generation power. The findings demonstrate AI’s potential to transform DG management to ensure greater stability and resilience in rural electric grids.

Bhattacharyya, Arjun [ORNL] (ORCID:000900060976046↗
DOE OSTI2025

Reliable Integration of AI Data Centers at Scale – Analysis, Modeling and Synthetic Data Generation

This report analyzes the power consumption of large dynamic digital loads using the open-source MIT supercloud and SURF datasets. With an emphasis on the MIT data, we calculate important power consumption characteristics to help system operators improve generation planning and resource allocation. We also introduce a rudimentary model for generating synthetic load profiles.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2007

Solving the AI Planning Plus Scheduling Problem Using Model Checking via Automatic Translation from the Abstract Plan Preparation Language (APPL) to the Symbolic Analysis Laboratory (SAL)

This paper describes a translator from a new planning language named the Abstract Plan Preparation Language (APPL) to the Symbolic Analysis Laboratory (SAL) model checker. This translator has been developed in support of the Spacecraft Autonomy for Vehicles and Habitats (SAVH) project sponsored by the Exploration Technology Development Program, which is seeking to mature autonomy technology for the vehicles and operations centers of Project Constellation.

Butler, Ricky W.↗
DOE OSTI2025

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

An electronic-structure-centered perspective is presented on permanent-magnet (PM) design, highlighting two key levers, that is, saturation magnetization (M s ), governed by 3d-band filling and exchange physics, and magnetocrystalline anisotropy energy (MAE), arising from spin-orbit coupling (SOC) on anisotropic orbital populations. Reviewing current practices, including DFT-based MAE/J ij extraction, atomistic-spin and micromagnetic modeling, and high-throughput machine learning (ML) pipelines, three bottlenecks limiting predictive discovery is identified that is i) electronic-structure accuracy for small MAE (sensitive to functional choice, Hubbard U, and many-body effects), ii) finite-temperature and kinetic realism (phonon/magnon renormalization, ordering kinetics), and iii) descriptor and multiscale decoupling (lack of SOC-weighted and orbital-resolved fingerprints). Deep dives into the electronic-structure of Nd─Fe─B and Fe─N show how these fingerprints govern magnetic performance, motivating DFT- and quantum-mechanics-based descriptors for discovery. Unbiased, structure-driven exploration, coupled with high-throughput simulations, ML, generative AI, and reasoning models, accelerates candidate identification and propagates insights across scales. Addressing supply-chain risks, on future needs of designing “critical-element-free” magnets with tailored microstructure and high energy products is emphasized. By integrating electronic fingerprints, AI reasoning, and multiscale modeling, a practical roadmap is provided for rare-earth-lean or rare-earth free, high-performance, sustainable PMs.

Singh, Prashant [Ames Laboratory, and Iowa State U↗
DOE OSTI2024

Deep learning models for interpretation of point of care ultrasound in military working dogs

Introduction: Military working dogs (MWDs) are essential for military operations in a wide range of missions. With this pivotal role, MWDs can become casualties requiring specialized veterinary care that may not always be available far forward on the battlefield. Some injuries such as pneumothorax, hemothorax, or abdominal hemorrhage can be diagnosed using point of care ultrasound (POCUS) such as the Global FAST® exam. This presents a unique opportunity for artificial intelligence (AI) to aid in the interpretation of ultrasound images. In this article, deep learning classification neural networks were developed for POCUS assessment in MWDs. Methods: Images were collected in five MWDs under general anesthesia or deep sedation for all scan points in the Global FAST® exam. For representative injuries, a cadaver model was used from which positive and negative injury images were captured. A total of 327 ultrasound clips were captured and split across scan points for training three different AI network architectures: MobileNetV2, DarkNet-19, and ShrapML. Gradient class activation mapping (GradCAM) overlays were generated for representative images to better explain AI predictions. Results: Performance of AI models reached over 82% accuracy for all scan points. The model with the highest performance was trained with the MobileNetV2 network for the cystocolic scan point achieving 99.8% accuracy. Across all trained networks the diaphragmatic hepatorenal scan point had the best overall performance. However, GradCAM overlays showed that the models with highest accuracy, like MobileNetV2, were not always identifying relevant features. Conversely, the GradCAM heatmaps for ShrapML show general agreement with regions most indicative of fluid accumulation. Discussion: Overall, the AI models developed can automate POCUS predictions in MWDs. Preliminarily, ShrapML had the strongest performance and prediction rate paired with accurately tracking fluid accumulation sites, making it the most suitable option for eventual real-time deployment with ultrasound systems. Further integration of this technology with imaging technologies will expand use of POCUS-based triage of MWDs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Hybridizing Machine Learning and Physically-based Earth System Models to Improve Prediction of Multivariate Extreme Events (AI Exploration of Wildland Fire Prediction)

Focal Areas: This project responds to two focal areas identified in the DOE Call for AI4ESP White Papers: 1) Predictive modeling through the use of artificial intelligence (AI) techniques, and 2) insights gleaned from complex data using explainable AI and big data analytics. Science Challenge: Large wildland fires (hereafter wildfires) appearing as high-impact compound climate extreme events are closely related to hydroclimate and water cycle extremes that modulate surface fuel supply and combustibility. These compound events have multivariate climatic features (e.g., temperature, precipitation, relative humidity, wind, lightning) and societal drivers (e.g., forest management, land use change, human caused ignitions). Meanwhile, they induce strong feedbacks to the coupled atmosphere, biosphere, and hydrosphere by perturbing regional and global radiation budget as well as ecological, biogeochemical, and water cycles across multiple spatiotemporal scales. The nonlinear interactions between these natural and anthropogenic components of the Earth system are too complex to be completely and adequately represented in today’s Earth system models (ESMs). The inherent stochastic nature of fire activity at all scales further increases the difficulty of its prediction using ESMs that are usually developed from deterministic equations and parameterizations. Besides, concurrence of long-term (decadal to interdecadal) global climate change and fire regime shifts overlapping with short-term (intraseasonal to interannual) variations of regional fire weather and burning activity confound predictability of these compound extreme events. We propose to address the above scientific challenges by using machine learning (ML)-based data-driven modeling techniques to integrate observations and physically-based ESMs’ simulations in a computationally efficient hybrid prediction system. This prediction system is supposed to characterize the wildfire’s sensitivity to climate and exogenous drivers at high resolution (~ 0.25°) on subseasonal to seasonal (S2S) timescales providing improved predictability and explainability. We will use the system to help identify: (1) What are the computational elements of a hybrid system needed to predict compound climate extreme events such as global wildfires? (2) What are the key drivers (either natural or anthropogenic) that modulate short-term variations of multivariate fire weather and burning activity over different regions? How can one take advantage of those driver-response relationships to improve the predictability of large wildfires on S2S time scales? (3) What are the underlying physical mechanisms and sources of improved predictability? Which ML techniques are optimal in revealing and adapting these mechanisms?

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

NASA SPoRT’s Streamflow-AI: Updates and Advancements

The NASA Short-term Prediction Research and Transition Center (SPoRT) has been running a near-real-time deep learning model, Streamflow-AI, that predicts stream heights at over 250 locations across the Eastern United States out to 7 days for several years. This project was born out of a research-to-operations/operation-to-research (R2O/O2R) paradigm within SPoRT through extensive collaboration with National Weather Service (NWS) and River Forecast Center (RFC) forecasters. The original intention of Streamflow-AI was to provide accurate medium range (>2 days) forecasts of river flooding events that are particularly challenging for NWS forecasters, because routine streamflow forecasts may not incorporate quantitative precipitation forecast (QPF) data beyond one or two days. Therefore, Streamflow-AI was designed to help fill the operational gap, producing routine 7 day river level forecasts using a suite of QPFs. Throughout the evolution of the project, research efforts have been tailored to meet the needs of the end users. This presentation will provide a brief overview of NASA SPoRT’s Streamflow-AI product, highlighting O2R/R2O concepts with a focus on recent developments including a 1-hr rapid update model and 15-min burn scar flooding modeling efforts.

Flooding↗
DOE OSTI2021

DEPRECATED AI-Batt-OS (Autonomous Identification of Battery Life Models - Open Source) [SWR 21-17]

DEPRECATED. This repository was archived by the owner on Jun 30, 2026. It is now read-only. Open source implementation of some of the methods utilized by AI-Batt, a battery lifetime modeling and analysis toolkit provided by the National Laboratory of the Rockies (NLR). This software demonstrates the use of bi-level optimization and symbolic regression techniques to semi-autonomously identify algebraic models predicting the capacity fade of lithium-ion batteries during calendar aging. Modeling the degradation of batteries is a complex task, due to the difficulty in separating the time-dependent and time-independent factors impacting cell level degradation, across multiple data series with different numbers of measurements and/or data quality. Bi-level optimization enables model parameters to be optimized to either the entire data set or to individual data series, allowing statistical disambiguation of global behaviors (data series independent) and local behaviors (data series dependent). Symbolic regression is used to automatically search for optimal low-dimesional models predicting the variation of locally optimized parameters versus time-independent experimental variables from millions of possible models, resulting in a more accurate and repeatable model identification process than is possible by a manual search. The provided tools also implement cross-validation and bootstrap resampling schemes, empowering statistical model comparison/selection and quantification of model uncertainties. An example script replicates the results from the manuscript "Challenging Practices of Algebraic Battery Life Models through Statistical Validation and Model Identification via Machine-Learning", submitted to ECS. All code is written in MATLAB. Requires the Statistics and Machine Learning Toolbox. Contact Dr. Paul Gasper at Paul.Gasper@nlr.gov for any questions.

Gasper, Paul↗