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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Bayesian Physics Informed Spatio-Temporal Network for Streamflow Data Imputation

Reliable reconstruction of incomplete streamflow records is critical for improving hydrological forecasting, flood preparedness, and water resource management. However, large observational gaps and uncertainties in governing physical parameters limit the accuracy of traditional statistical and machinelearning imputation frameworks. To address these challenges, we develop a Bayesian Physics-Informed Spatio-Temporal Network (BPI-STNet) that jointly captures spatial and temporal dependencies while enforcing hydrologic consistency through embedded physical constraints. The framework integrates a GraphSAGE-LSTM architecture to model spatial connectivity across gauges and temporal flow dynamics, coupled with a Bayesian update mechanism to estimate uncertain parameters in a simplified water-balance framework. Unlike conventional physics-informed networks that rely on sampling-based posterior estimation, BPI-STNet derives an analytic solution to the inverse problem, allowing closed-form Bayesian updates of uncertain parameters Λ={α,β,k} using Gaussian priors and likelihoods. Applied to daily observations from the Susquehanna River Basin (1980-2022), BPI-STNet achieves substantial improvements over a purely data-driven RGNN baseline, which reduced RMSE by 23 % and MAE by 9 %, and achieving an average NSE values up to 0.96. The results demonstrate that coupling Bayesian inference with physics-informed learning yields physically consistent, uncertainty-aware reconstructions that preserve the temporal persistence and statistical distribution of observed flows. The proposed framework establishes a generalizable paradigm for data-sparse hydrologic systems where both data fidelity and physical interpretability are essential.

Krishnan Kutty Ambika, Anukesh [ORNL] (ORCID:00000↗
DOE OSTI2024

Exploring the Frontiers of Energy Efficiency using Power Management at System Scale

In the face of surging power demands for exascale HPC systems, this work tackles the critical challenge of understanding the impact of software-driven power management techniques like Dynamic Voltage and Frequency Scaling (DVFS) and Power Capping. These techniques have been actively developed over the past few decades. By combining insights from GPU benchmarking to understand application power profiles, we present a telemetry data-driven approach for deriving energy savings projections. This approach has been demonstrably applied to the Frontier supercomputer at scale. Our findings based on three months of telemetry data indicate that, for certain resource-constrained jobs, significant energy savings (up to 8.5%) can be achieved without compromising performance. This translates to a substantial cost reduction, equivalent to 1438 MWh of energy saved. The key contribution of this work lies in the methodology for establishing an upper limit for these best-case scenarios and its successful application. This work enables HPC professionals to optimize the power-performance trade-off within constrained power budgets, not only for the exascale era but also beyond.

Karimi, Ahmad Maroof↗
DOE OSTI2026

Multi‐Decadal Dynamics of Wetland Methane Emissions Revealed by Knowledge‐Guided Machine Learning

Measurement of methane fluxes (FCH 4 ) from natural systems, such as wetlands, has lagged far behind carbon dioxide fluxes. Short and fragmented wetland FCH 4 data limit our ability to assess its long-term dynamics and potential climate feedbacks. Extrapolating short-term FCH 4 records to recent decades remains challenging for both process-based models and data-driven machine learning (ML) approaches. Here, we develop a knowledge-guided ML framework that integrates eddy covariance (EC) FCH 4 observations, field warming experiments, and biogeochemical knowledge to reconstruct the long-term FCH 4 budgets and trends. Focusing on the 11 longest EC monitoring sites in the AmeriFlux network, we found considerable variability in multi-decadal trends of wetland FCH 4 , with increases up to 14% per decade from 2000 to 2024. We also found that the strength of these increasing trends declines from high to low latitudes, highlighting the vulnerability of northern wetlands. This work presents novel and robust reconstructions of long-term wetland FCH 4 , offering critical benchmark datasets for bottom-up ecosystem models and advancing fundamental understanding of wetland biogeochemistry.

AmeriFlux site↗
DOE OSTI2025

Data-Driven Closures and Assimilation for Stiff Multiscale Random Dynamics

Here, we introduce a data-driven and physics-informed framework for propagating uncertainty in stiff, multiscale random ordinary differential equations (RODEs) driven by correlated (colored) noise. Unlike systems subjected to Gaussian white noise, a deterministic equation for the joint probability density function (PDF) of RODE state variables does not exist in closed form. Moreover, such an equation would require as many phase-space variables as there are states in the RODE system. To alleviate this curse of dimensionality, we instead derive exact, albeit unclosed, reduced-order PDF (RoPDF) equations for low-dimensional observables/quantities of interest. The unclosed terms take the form of state-dependent conditional expectations, which are directly estimated from data at sparse observation times. However, for systems exhibiting stiff, multiscale dynamics, data sparsity introduces regression discrepancies that compound during RoPDF evolution. This is overcome by introducing a kinetic-like defect term to the RoPDF equation, which is learned by assimilating in sparse, low-fidelity RoPDF estimates. Two assimilation methods are considered, namely nudging and deep neural networks, which are successfully tested against Monte Carlo simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

iDDS: intelligent distributed dispatch and scheduling for workflow orchestration

The intelligent distributed dispatch and scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating data-aware execution, conditional logic, and programmable workflows, enabling automation of complex and dynamic processing pipelines. Originally developed for the ATLAS experiment at the large hadron collider, iDDS has evolved into an experiment-agnostic platform that supports both template-driven workflows and a Function-as-a-Task model for Python-based orchestration. This paper presents the architecture and core components of iDDS, highlighting its scalability, modular message-driven design, and integration with systems such as PanDA and Rucio. We demonstrate its versatility through real-world use cases: fine-grained tape resource optimization for ATLAS, orchestration of large Directed Acyclic Graph (DAG) workflows for the Rubin Observatory, distributed hyperparameter optimization for machine learning applications, active learning for physics analyses, and AI-assisted detector design at the electron–ion collider. By unifying workload scheduling, data movement, and adaptive decision-making, iDDS reduces operational overhead and enables reproducible, high-throughput workflows across heterogeneous infrastructures. We conclude with current challenges and future directions, including interactive, cloud-native, and serverless workflow support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A Scalable Multi-Modal Framework for High-Fidelity Distributed Human Mobility Simulations

The development of data-driven models for human mobility in urban settings requires access to substantial and diverse real-world data. However, existing historical data often presents challenges such as limited volume, variety, and veracity, as well as missing data and privacy preservation concerns. Also, urban mobility modeling is inherently time-variant, complex, and multi-modal, encompassing everything from individual walking and running to private road travel and large-scale public transportation. These challenges call for innovative solutions to overcome data limitations and compute needs to model mobility behaviors accurately. To address these challenges, we propose a distributed, co-simulation-based architecture DURMOSim that integrates real-world data with scalable, high-fidelity simulations, demonstrating distributed co-simulation feasibility with existing mobility models. DURMOSim underpins a modular integration that would enable using any available mobility simulators for greater extensibility and scalability in performing various urban scenarios. In this paper, we present the design, implementation, and performance evaluation of DURMOSim, highlighting its capability to model population-scale mobility patterns. Our initial results show its ability to dynamically synchronize multiple simulation models at runtime with negligible computational overhead. We believe DURMOSim could be a robust tool for advancing urban mobility research and intelligent transportation systems.

Yoginath, Srikanth [ORNL] (ORCID:0000000184236050)↗
DOE OSTI2025

Data-Enabled Fusion Technology (Final Scientific/Technical Report)

Advancing Scientific Understanding in Fusion Energy and Machine Learning This research represented a significant step forward in machine learning (ML) applications for fusion energy experiments. The project integrated advanced data-driven modeling, optimization techniques, and artificial intelligence to enhance the predictive capabilities and operational efficiency of plasma-based fusion systems. Specifically, tasks focused on ML-enhanced diagnostics, operator guidance tools, and predictive modeling helped improve the ability to interpret complex fusion experiments. Key areas of advancement included: 1) data-driven plasma control, i.e., using ML algorithms to optimize experimental conditions and classify plasma behaviors based on historical data; 2) spectroscopy and diagnostics, i.e., applying AI models to extract previously inaccessible insights from experimental spectroscopy data; and 3) configuration mapping and operator guidance, i.e., developing a predictive framework to assist scientists in identifying the most effective experimental parameters, reducing reliance on manual adjustments. By refining these ML-driven techniques, the project contributed to the broader scientific community’s understanding of plasma dynamics and fusion energy viability. Technical Effectiveness and Economic Feasibility The methods investigated demonstrated high technical effectiveness, as reflected in milestones assessing the predictive accuracy, performance, and optimization of fusion configurations. The development of an Operator Guidance Tool (OGT), for example, led to more precise control of plasma conditions by learning from experimental data and offering real-time adjustments. From an economic standpoint, DeFT provided: 1) the ability to reduce trial-and-error experimentation, which lowered operational costs; 2) improved data interpretation methods, which enabled more efficient resource allocation in large-scale fusion research projects; and 3) the automation of key diagnostic tasks, which reduced manual labor and human error, increasing overall efficiency. 13 The final assessments of predictive models and optimization strategies demonstrated that these approaches were scalable and could be implemented across multiple fusion energy research programs. Public Benefit and Societal Impact This project contributed directly to the broader goal of achieving sustainable and commercially viable fusion energy, which had profound implications for clean energy production and climate change mitigation. The integration of AI-driven solutions into fusion research: 1) sped up scientific discovery, accelerating progress towards achieving energy breakthroughs; 2) reduced the cost of experimentation, making fusion research more accessible; and 3) provided a framework for future AI applications in high-energy physics, benefiting adjacent fields like space exploration, material science, and renewable energy. Additionally, by fostering collaborations between AI researchers and plasma physicists, this project promoted interdisciplinary innovation that could lead to broader applications beyond fusion research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

VA EDH Advanced Software Pipeline Framework Report: Enhancing Automation and Scalability

The VA Environmental Determinants of Health (EDH) Advanced Software Pipeline Framework is designed to enhance the efficiency, scalability, and security of geospatial data processing workflows. This framework integrates modern data orchestration and containerization technologies, including Prefect for workflow automation, Docker for containerization, and PostgreSQL/PostGIS for geospatial data storage and analysis. It ensures standardized, reproducible, and automated data processing, supporting VA objectives related to substance use risk assessment and recovery research. The pipeline addresses key scalability and performance challenges through horizontal and vertical scaling, high-performance computing (HPC) integration, parallel processing, task caching, and dynamic resource allocation. These optimizations improve throughput and reduce latency, allowing the system to efficiently manage large and complex datasets. Additionally, security and compliance measures—such as data encryption (SSL), Role-Based Access Control (RBAC), and adherence to GDPR and HIPAA standards—safeguard sensitive information throughout data transmission and storage. A key implementation of this framework includes the automation of shelter list geolocation workflows, ensuring that up-to-date data is readily available for VA decision-making. Lessons learned from this project include the transition from in-memory processing to incremental storage writes, improving resource management and reliability. Future enhancements aim to expand automation, integrate AI-driven anomaly detection, and incorporate high-performance computing resources. This framework provides a scalable, secure, and adaptable solution for managing geospatial datasets, reinforcing the VA’s ability to support clinical and strategic initiatives through data-driven decision-making.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine Learning–Guided Boolean Matrix Inference for Real-Time O-RAN Conflict Detection

Open Radio Access Networks (O-RAN) are emerging, software-driven cellular architectures that promote flexibility by enabling components from different vendors to interoperate. Multiple control applications called xApps can independently adjust network parameters in near real time, often without awareness of each other's actions. This creates a system highly prone to unintended conflicts and performance degradation due to the inherent complexity of such openness. To model such systems and ultimately prevent or mitigate xApp conflicts, it is essential to understand the dynamic relationships between xApps (A), the control parameters they adjust (P), and the resulting KPI responses (K). While the mappings from A to P and from K to A can often be derived from xApp specifications, the relationship from P to K is typically hidden within the system’s dynamics and must be inferred from observed data. We propose a novel data-driven Boolean inference framework that uncovers the hidden P?K dependencies using machine learning and interpretable rule induction. Continuous parameters and KPIs are first binarized using decision tree classifiers, and a binary influence matrix L is then inferred by solving Boolean matrix equations over time. This compact representation improves interpretability and enables real-time tracking of dynamically evolving parameter-KPI dependencies. We demonstrate the effectiveness of our method in a realistic mobile handover scenario, where it accurately recovers the underlying logic and enables proactive conflict detection.

42 - ENGINEERING↗
DOE OSTI2026

Assessing shellfish water exposure to fecal bacteria pollution in Salish Sea: three-dimensional modeling and implications for monitoring

Fecal bacteria (FB) contamination poses significant risks to shellfish safety and management in coastal and estuarine waters. Despite extensive pollution identification and correction efforts, FB contamination in shellfish-growing areas persists in the Salish Sea, highlighting the need to identify overlooked sources and better understand FB transport from riverine and shoreline inputs to shellfish beds. To address this, a high-resolution three-dimensional hydrodynamic model coupled with FB kinetics was developed and applied to a case study site in Salish Sea—Portage Bay—to simulate freshwater plume circulation, flushing dynamics, and bacterial transport. Daily FB loading from the major freshwater inflow—Nooksack River was generated by both linear interpolation and integrating a machine learning approach (XGBoost), trained on historical hydrological and meteorological data. The model successfully reproduced both the magnitude and seasonal variation of FB concentrations in Portage Bay for the year of 2021, demonstrating that simplified FB kinetics with first-order decay due to mortality was effective in this dynamic coastal environment with short flushing time. Model results identified the Nooksack River as the dominant far-field FB source, while scenario simulations showed that near-field coastal stormwater outfalls elevated local FB levels following rainfall, particularly under low-flow conditions. The XGBoost prediction provided comparable or superior accuracy to linear interpolation, particularly during periods of missing observational data, by capturing short-term variability and event-driven loading more effectively. Integrating data-driven riverine FB inputs with mechanistic coastal numerical modeling provides a robust framework for operational forecasting of shellfish bed exposure risk and supports adaptive monitoring and management of shellfish growing areas in the Salish Sea and similar coastal systems.

Salish Sea↗
DOE OSTI2025

Equation-Free Coarse Control of Distributed Parameter Systems via Local Neural Operators

The control of high-dimensional distributed parameter systems (DPS) remains a challenge when explicit coarse-grained equations are unavailable. Classical equation-free (EF) approaches rely on fine-scale simulators treated as black-box timesteppers. However, repeated simulations for steady-state computation, linearization, and control design are often computationally prohibitive, or the microscopic timestepper may not even be available, leaving us with data as the only resource. We propose a data-driven alternative that uses local neural operators, trained on spatiotemporal microscopic/mesoscopic data, to obtain efficient short-time solution operators. These surrogates are employed within Krylov subspace methods to compute coarse steady and unsteady-states, while also providing Jacobian information in a matrix-free manner. Krylov-Arnoldi iterations then approximate the dominant eigenspectrum, yielding reduced models that capture the open-loop slow dynamics without explicit Jacobian assembly. Both discrete-time Linear Quadratic Regulator (dLQR) and pole-placement (PP) controllers are based on this reduced system and lifted back to the full nonlinear dynamics, thereby closing the feedback loop.

93B52, 93C20, 47N70, 65J15, 65M32, 68T07, 68T20, 6↗
NASA NTRS1978

Processing by data and program blocks

A processing system is presented that implements simultaneously the efficiency of the special-purpose processor and the total applicability of the general-purpose computer - characteristics commonly thought of as being mutually exclusive. This is achieved through specializing the machine by programming the hardware structure, rather than by adding software systems to it. Data are organized in circulating pages which form a multiplicity of local dynamic memories for each process. Programs are made up of modules, each describing a transient special-purpose machine. A characteristic of this approach is that the processes are data-driven, rather than program-driven. The programming language presents significant flexibility and efficiency in modeling certain classes of problems, and it may be of interest as an implementation model in a broader context. Applications to real-time processing of radar signals are reported. The relevance of characteristics of this system to problems in multiprogramming and multiprocessing systems is discussed.

Schaffner, M. R.↗
NASA NTRS1989

Hyperswitch Network For Hypercube Computer

Data-driven dynamic switching enables high speed data transfer. Proposed hyperswitch network based on mixed static and dynamic topologies. Routing header modified in response to congestion or faults encountered as path established. Static topology meets requirement if nodes have switching elements that perform necessary routing header revisions dynamically. Hypercube topology now being implemented with switching element in each computer node aimed at designing very-richly-interconnected multicomputer system. Interconnection network connects great number of small computer nodes, using fixed hypercube topology, characterized by point-to-point links between nodes.

Chow, Edward↗
NASA NTRS1994

Graph-Based Dynamic Assignment Of Multiple Processors

Algorithm-to-architecture mapping model (ATAMM) is strategy minimizing time needed to periodically execute graphically described, data-driven application algorithm on multiple data processors. Implemented as operating system managing flow of data and dynamically assigns nodes of graph to processors. Predicts throughput versus number of processors available to execute given application algorithm. Includes rules ensuring application algorithm represented by graph executed periodically without deadlock and in shortest possible repetition time. ATAMM proves useful in maximizing effectiveness of parallel computing systems.

Hayes, Paul J.↗
NASA NTRS1994

Performance results of cooperating expert systems in a distributed real-time monitoring system

There are numerous definitions for real-time systems, the most stringent of which involve guaranteeing correct system response within a domain-dependent or situationally defined period of time. For applications such as diagnosis, in which the time required to produce a solution can be non-deterministic, this requirement poses a unique set of challenges in dynamic modification of solution strategy that conforms with maximum possible latencies. However, another definition of real time is relevant in the case of monitoring systems where failure to supply a response in the proper (and often infinitesimal) amount of time allowed does not make the solution less useful (or, in the extreme example of a monitoring system responsible for detecting and deflecting enemy missiles, completely irrelevant). This more casual definition involves responding to data at the same rate at which it is produced, and is more appropriate for monitoring applications with softer real-time constraints, such as interplanetary exploration, which results in massive quantities of data transmitted at the speed of light for a number of hours before it even reaches the monitoring system. The latter definition of real time has been applied to the MARVEL system for automated monitoring and diagnosis of spacecraft telemetry. An early version of this system has been in continuous operational use since it was first deployed in 1989 for the Voyager encounter with Neptune. This system remained under incremental development until 1991 and has been under routine maintenance in operations since then, while continuing to serve as an artificial intelligence (AI) testbed in the laboratory. The system architecture has been designed to facilitate concurrent and cooperative processing by multiple diagnostic expert systems in a hierarchical organization. The diagnostic modules adhere to concepts of data-driven reasoning, constrained but complete nonoverlapping domains, metaknowledge of global consequences of anomalous data, hierarchical reporting of problems that extend beyond a single domain, and shared responsibility for problems that overlap domains. The system enables efficient diagnosis of complex system failures in real-time environments with high data volumes and moderate failure rates, as indicated by extensive performance measurements.

Schwuttke, U. M.↗
NASA NTRS2012

Particle Filtering for Model-Based Anomaly Detection in Sensor Networks

A novel technique has been developed for anomaly detection of rocket engine test stand (RETS) data. The objective was to develop a system that postprocesses a csv file containing the sensor readings and activities (time-series) from a rocket engine test, and detects any anomalies that might have occurred during the test. The output consists of the names of the sensors that show anomalous behavior, and the start and end time of each anomaly. In order to reduce the involvement of domain experts significantly, several data-driven approaches have been proposed where models are automatically acquired from the data, thus bypassing the cost and effort of building system models. Many supervised learning methods can efficiently learn operational and fault models, given large amounts of both nominal and fault data. However, for domains such as RETS data, the amount of anomalous data that is actually available is relatively small, making most supervised learning methods rather ineffective, and in general met with limited success in anomaly detection. The fundamental problem with existing approaches is that they assume that the data are iid, i.e., independent and identically distributed, which is violated in typical RETS data. None of these techniques naturally exploit the temporal information inherent in time series data from the sensor networks. There are correlations among the sensor readings, not only at the same time, but also across time. However, these approaches have not explicitly identified and exploited such correlations. Given these limitations of model-free methods, there has been renewed interest in model-based methods, specifically graphical methods that explicitly reason temporally. The Gaussian Mixture Model (GMM) in a Linear Dynamic System approach assumes that the multi-dimensional test data is a mixture of multi-variate Gaussians, and fits a given number of Gaussian clusters with the help of the wellknown Expectation Maximization (EM) algorithm. The parameters thus learned are used for calculating the joint distribution of the observations. However, this GMM assumption is essentially an approximation and signals the potential viability of non-parametric density estimators. This is the key idea underlying the new approach.

Solano, Wanda↗
NASA NTRS2015

The Global Structure of UTLS Ozone in GEOS-5: A Multi-Year Assimilation of EOS Aura Data

Eight years of ozone measurements retrieved from the Ozone Monitoring Instrument (OMI) and the Microwave Limb Sounder, both on the EOS Aura satellite, have been assimilated into the Goddard Earth Observing System version 5 (GEOS-5) data assimilation system. This study thoroughly evaluates this assimilated product, highlighting its potential for science. The impact of observations on the GEOS-5 system is explored by examining the spatial distribution of the observation-minus-forecast statistics. Independent data are used for product validation. The correlation coefficient of the lower-stratospheric ozone column with ozonesondes is 0.99 and the bias is 0.5%, indicating the success of the assimilation in reproducing the ozone variability in that layer. The upper-tropospheric assimilated ozone column is about 10% lower than the ozonesonde column but the correlation is still high (0.87). The assimilation is shown to realistically capture the sharp cross-tropopause gradient in ozone mixing ratio. Occurrence of transport-driven low ozone laminae in the assimilation system is similar to that obtained from the High Resolution Dynamics Limb Sounder (HIRDLS) above the 400 K potential temperature surface but the assimilation produces fewer laminae than seen by HIRDLS below that surface. Although the assimilation produces 5 - 8 fewer occurrences per day (up to approximately 20%) during the three years of HIRDLS data, the interannual variability is captured correctly. This data-driven assimilated product is complementary to ozone fields generated from chemistry and transport models. Applications include study of the radiative forcing by ozone and tracer transport near the tropopause.

GEOS-5↗