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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Sequential Model Predictive and Deep Reinforcement Learning-Based Controller for Distribution System Outage Mitigation under Hurricane Events

This paper proposes a proactive outage mitigation framework for power distribution networks to withstand hurricane-induced disruptions. It leverages Model Predictive Control (MPC) to identify safe lines for proactive switching during hurricanes, minimizing the risk of cascading failures and voltage violations. The switching strategies optimized by MPC are sequentially integrated with a Deep Reinforcement Learning agent using the Advantage Actor-Critic algorithm, enabling dynamic line switching to maximize connected buses and minimize voltage violations in real time. Using a probabilistic hurricane model, the framework predicts line failures and adapts to varying conditions to enhance grid resilience. Simulations on the IEEE 123-bus system demonstrate its effectiveness in maintaining high connectivity and minimizing disruptions. Real-time testing with an RTDS confirms the practicality and reliability of the proposed approach.

Selim, Alaa [University of Connecticut]↗
DOE OSTI2026

Development of a deep potential model for F and CF 2 etching of Si and SiO 2

An understanding of plasma-surface interactions at increasingly smaller scales is invaluable for the development of novel technologies and processing techniques. Molecular dynamics (MD) simulations can provide insights into atomic-scale interactions, though they are restricted by the availability of interatomic potentials. Machine learning methods, such as Deep Potential Molecular Dynamics (DeepMD), provide a systematic framework for the development of accurate and flexible ab initio-based models. In this work, we develop DeepMD models for the ion-enhanced etching of Si and SiO 2 by F and CF 2 radicals. We employ an active learning process to expand the data set on which the model is trained and demonstrate its effect on the model accuracy. The DeepMD results are compared to data from classical MD simulations and experiments. Physical sputtering yields of SiO 2 by Ar + ions show good agreement with previous simulation results using conventional interatomic potentials, though the predicted depth profiles are different. Etching yields are calculated as a function of ion energy and neutral to ion flux ratio for the Ar + ion-enhanced etching of SiO 2 and Si by F atoms, as well as for etching of SiO 2 by CF 2 radicals, showing reasonable agreement with experimental data. Finally, an ion-enhanced surface kinetic model is fitted to the DeepMD etch yields, and the fitted parameters are compared to quantities computed directly from DeepMD simulations. This study illustrates how molecular dynamics simulations using machine learning potentials can provide an accurate model of etching processes relevant to device manufacturing.

Kounis-Melas, Andreas [Princeton Univ., NJ (United↗
NASA NTRS1991

Paradigms for machine learning

Five paradigms are described for machine learning: connectionist (neural network) methods, genetic algorithms and classifier systems, empirical methods for inducing rules and decision trees, analytic learning methods, and case-based approaches. Some dimensions are considered along with these paradigms vary in their approach to learning, and the basic methods are reviewed that are used within each framework, together with open research issues. It is argued that the similarities among the paradigms are more important than their differences, and that future work should attempt to bridge the existing boundaries. Finally, some recent developments in the field of machine learning are discussed, and their impact on both research and applications is examined.

Schlimmer, Jeffrey C.↗
DOE OSTI2026

Active operator learning with predictive uncertainty quantification for partial differential equations

With the increased prevalence of neural operators being used to provide rapid solutions to partial differential equations (PDEs), understanding the accuracy of model predictions and the associated error levels is necessary for deploying reliable surrogate models in scientific applications. Existing uncertainty quantification (UQ) frameworks employ ensembles or Bayesian methods, which can incur substantial computational costs during both training and inference. Here, we propose a lightweight predictive UQ method tailored for Deep operator networks (DeepONets) that also generalizes to other operator networks. Numerical experiments on linear and nonlinear PDEs demonstrate that the framework’s uncertainty estimates are unbiased and provide accurate out-of-distribution uncertainty predictions with a sufficiently large training dataset. Our framework provides fast inference and uncertainty estimates that can efficiently drive outer-loop analyses that would be prohibitively expensive with conventional solvers. We demonstrate how predictive uncertainties can be used in the context of Bayesian optimization and active learning problems to yield improvements in accuracy and data-efficiency for outer-loop optimization procedures. In the active learning setup, we extend the framework to Fourier Neural Operators (FNO) and describe a generalized method for other operator networks. To enable real-time deployment, we introduce an inference strategy based on precomputed trunk outputs and a sparse placement matrix, reducing evaluation time by more than a factor of five. Our method provides a practical route to uncertainty-aware operator learning in time-sensitive settings.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2021

Real-time Unimpeded Taxi Out Machine Learning Service

This paper describes a study on the estimation of the unimpeded taxi out time using Machine Learning (ML) tools and proposes an implementation that can be used to make real-time predictions at any airport in the National Airspace System. Kedro, an open-source pipeline framework, is used to develop the model definition and training. Models are stored in scikit-learn containers on a MLFlow server where they can be retrieved and served to make predictions in the live system. These open source frameworks provide common structures between ML services, allow for easier maintenance and updates, and overall deliver an easier CI/CD (Continuous Integration/Continuous Deployment) process. The current models were trained on data acquired at KCLT and KDFW from June 1st to December 31st, 2019 and compute taxi time in the ramp, airport movement area (AMA) and total (from gates to runways). The current versions of the models achieve relatively low uncertainties of about 10 to 15% for the total and AMA taxi times and about 20% for the ramp taxi time at both KCLT and KDFW. Initial tests on offline data from 2020 and 2021 show a small degradation (10 to 15%) in accuracy performance indicating the model’s resilience to operational changes over time.

machine learning↗
NASA NTRS2021

Real-time Unimpeded Taxi Out Machine Learning Service

This presentation describes a study on the estimation of the unimpeded taxi out time using Machine Learning (ML) tools and proposes an implementation that can be used to make real-time predictions at any airport in the National Airspace System. Kedro, an open-source pipeline framework, is used to develop the model definition and training. Models are stored in scikit-learn containers on a MLFlow server where they can be retrieved and served to make predictions in the live system. These open source frameworks provide common structures between ML services, allow for easier maintenance and updates, and overall deliver an easier CI/CD (Continuous Integration/Continuous Deployment) process. The current models were trained on data acquired at KCLT and KDFW from June 1st to December 31st, 2019 and compute taxi time in the ramp, airport movement area (AMA) and total (from gates to runways). The current versions of the models achieve relatively low uncertainties of about 10 to 15% for the total and AMA taxi times and about 20% for the ramp taxi time at both KCLT and KDFW. Initial tests on offline data from 2020 and 2021 show a small degradation (10 to 15%) in accuracy performance indicating the model’s resilience to operational changes over time.

Machine Learning↗
DOE OSTI2025

Compressing Vision Transformers in Geospatial Transfer Learning with Manifold-Constrained Optimization

Deploying geospatial foundation models on resource-constrained edge devices demands compact architectures that maintain high downstream performance. However, their large parameter counts and the accuracy loss often induced by compression limit practical adoption.In this work, we leverage manifold-constrained optimization framework DLRT to compress large vision transformer–based geospatial foundation models during transfer learning. By enforcing structured low-dimensional parameterizations aligned with downstream objectives, this approach achieves strong compression while preserving task-specific accuracy. We show that the method outperforms of-the-shelf low-rank methods as LoRA. Experiments on diverse geospatial benchmarks confirm substantial parameter reduction with minimal accuracy loss, enabling high-performing, on-device geospatial models.

Snyder, Thomas [Yale University]↗
DOE OSTI2024

Adaptive Quantum Generative Training using an Unbounded Loss Function

We propose a generative quantum learning algorithm using the Adaptive Derivative-Assembled Problem Tailored ansatz (ADAPT) framework in which the loss function to be minimized is the maximal quantum Rényi divergence of order two, an unbounded function that mitigates barren plateaus which inhibit training variational circuits. We benchmark this method against other state-of-the-art adaptive algorithms by learning random two-local thermal states. We perform numerical experiments of up to 12 qubits comparing our method learning algorithms that use linear objective functions and show that Rényi-ADAPT is capable of constructing shallow quantum circuits competitive with existing methods, while the gradients remain favorable resulting from the maximal Rényi divergence loss function.

quantum algorithms, quantum machine learning, quan↗
DOE OSTI2025

HPC Digital Twins for Evaluating Scheduling Policies, Incentive Structures and their Impact on Power and Cooling

Schedulers are critical for optimal resource utilization in high-performance computing. Traditional methods to evaluate sched- ulers are limited to post-deployment analysis, or simulators, which do not model associated infrastructure. In this work, we present the first-of-its-kind integration of scheduling and digital twins in HPC. This enables what-if studies to understand the impact of parameter configurations and scheduling decisions on the physical assets, even before deployment, or regarching changes not easily realizable in production. We (1) provide the first digital twin framework extended with scheduling capabilities, (2) integrate various top-tier HPC systems given their publicly available datasets, (3) implement extensions to integrate external scheduling simulators. Finally, we show how to (4) implement and evaluate incentive structures, as- well-as (5) evaluate machine learning based scheduling, in such novel digital-twin based meta-framework to prototype scheduling. Our work enables what-if scenarios of HPC systems to evaluate sustainability, and the impact on the simulated system.

Maiterth, Matthias [ORNL] (ORCID:000000018698460X)↗
DOE OSTI2026

Intern Poster Session 08/13: Autonomous Nuclear Robotics: Applications in nuclear waste inspection and hot cell experiments

The nuclear industry is experiencing renewed interest in autonomous robotics, yet most deployed systems remain teleoperated with limited autonomy. This work presents two contributions toward fully autonomous nuclear robotic systems: autonomous waste inspection at the Hanford Site and an autonomous hot cell laboratory framework. Inspections of Hanford's underground waste storage tanks are performed manually at significant cost and personnel exposure. We developed a reinforcement-learning (RL) training pipeline for a custom-built inspection arm. In parallel, we are designing an autonomous laboratory framework for post-irradiation examination in hot cells at the Specimen Preparation Laboratory (SPL) that integrates computer vision, task and motion planning, hardware execution, and operator-in-the-loop control. These systems demonstrate a path toward safer, more efficient nuclear operations by reducing human exposure while maintaining rigorous human oversight at critical decision points.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

An Atomistic Study of Reactivity in Solid-State Electrolyte Interphase Formation for Li/Li7P3S11

Lithium metal batteries offer superior volumetric and gravimetric specific capacities compared to those based on traditional graphite anodes. Although advancements in solid-state electrolytes address safety concerns, challenges remain, particularly regarding interphase formation in lithium metal anodes. This work presents a computational framework based on high-throughput first-principles density functional theory and machine-learning interatomic potentials (MLIPs) including automated iterative, active learning to enable robust computational exploration of interphase formation between lithium metal anodes and an inorganic solid-state electrolyte. As a demonstration, we apply the framework to a Li/Li7P3S11 interface and find that it accurately identifies the experimentally observed, thermodynamically stable interphase products as well as their overall spatial arrangement within a heterogeneous, amorphous layered structure, with Li2S domains of nanocrystallinity. Our simulations show two stages, a fast and slow diffusion reaction regime, that corroborate the relative phase formation rate of Li x P, Li2S, and Li3P. Using the Onsager transport theory, we capture time-dependent ionic diffusion within the reacting interface, including cross-correlation effects. We found that cross-correlation effects between Li-P and P-S ionic motion significantly influence P-ion diffusion, making it highly sensitive to the local environment and potentially leading to "kinetic trapping" of Li-P phases. The passivation of the interface is shown as the ionic fluxes all approach zero, effectively halting interphase growth.

Diffusion↗
DOE OSTI2024

A graph neural network-state predictive information bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics

Molecular dynamics simulations offer detailed insights into atomic motions but face timescale limitations. Enhanced sampling methods have addressed these challenges but even with machine learning, they often rely on pre-selected expert-based features. Here, in this work, we present a Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) framework, which combines graph neural networks and the state predictive information bottleneck to automatically learn low-dimensional representations directly from atomic coordinates. Tested on three benchmark systems, our approach predicts essential structural, thermodynamic and kinetic information for slow processes, demonstrating robustness across diverse systems. The method shows promise for complex systems, enabling effective enhanced sampling without requiring pre-defined reaction coordinates or input features.

Zou, Ziyue↗
NASA NTRSDate not supplied

Generation of Continental Scale Percent Tree Cover Product Using Deep-learning and Multi-scale Remote Sensing Data

Spatially explicit percent tree cover (TC) estimation is critical for mapping forest aboveground biomass and its dynamics. While various TC products have been developed, there has not been a generalized framework that can be applied to diverse terrestrial ecosystems due to underlain extreme complexities. Deep learning algorithms can learn a spatial pattern and radiometric characteristics of tree canopy as a robust approximation of physical or empirical models, and thus have emerged as promising and efficient tools for large-scale TC mapping. In this study, we synergistically use very high-resolution aerial imageries (National Agriculture Imagery Program, NAIP) and medium resolution Landsat data to map continental-scale TC (CONUS and Mexico) through a hierarchical deep learning approach (Convolutional Neural Network), i.e., NAIP TC generated from a NAIP model is utilized to train a Landsat model. The produced TC product (hereafter, NEX-TC) is able to capture the spatial pattern of TC distribution and its changes driven by natural disturbance and human land management. We further explore and analyze the reliability and potential uncertainty of the NEX-TC by comparing it to lidar- (lidar-TC), National Land Cover Database (NLCD-TC), and MODIS Vegetation Continuous Field (MODIS-TC). This evaluation practice reveals that TC products based on passive optical sensors tend to underestimate TC across all land cover types while Landsat-based TCs (i.e., NEX-TC & NLCD-TC) perform better than the coarser MODIS TC estimate. Our results show that the NEX-TC is generally comparable to NLCD-TC but it particularly outperforms NLCD-TC and MODIS-TC over the dense forests where lidar-TC indicates >80% TC. These results indicate that our hierarchical deep learning approach and TC product will be effective and useful for characterizing large-scale tree cover and possibly associated carbon dynamics.

Landsat↗
DOE OSTI2026

Data-driven particle dynamics: Structure-preserving coarse-graining for emergent behavior in non-equilibrium systems

Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems are coarse-grained into low-dimensional models, the entropic loss of information leads to emergent physics which are dissipative, history-dependent, and stochastic. To machine learn coarse-grained dynamics from time-series observations of particle trajectories, we propose a framework using the metriplectic bracket formalism that preserves these properties by construction; most notably, the framework guarantees discrete notions of the first and second laws of thermodynamics, conservation of momentum, and a discrete fluctuation-dissipation balance crucial for capturing non-equilibrium statistics. We introduce the mathematical framework abstractly before specializing to a particle discretization. As labels are generally unavailable for entropic state variables, we introduce a novel self-supervised learning strategy to identify emergent structural variables. We validate the method on benchmark systems and demonstrate its utility on two challenging examples: (1) coarse-graining star polymers at challenging levels of coarse-graining while preserving non-equilibrium statistics, and (2) learning models from high-speed video of colloidal suspensions that capture coupling between local rearrangement events and emergent stochastic dynamics. We provide open-source implementations in both PyTorch and LAMMPS, enabling large-scale inference and extensibility to diverse particle-based systems.

Computational Engineering, Finance, and Science (c↗
NASA NTRSDate not supplied

Machine Learning for NASA Advanced Information Systems

NASA's Advanced Information Systems Technology (AIST) Program is one of several Technology programs managed by the Earth Science Technology Office (ESTO) in the Earth Science Division (ESD). The AIST Program focuses on advanced information systems and novel computer science technologies that will be needed by NASA Earth Science in the next 5 to 10 years. The three main thrusts of the AIST Program deal with Novel Observing Strategies (NOS), Analytic Collaborative Frameworks (ACF) and Earth System Digital Twins (ESDT). For all these thrusts, Machine Learning (ML) is increasingly being used in multiple aspects of Earth science systems, e.g., for onboard autonomy and decision making, for the analysis of massive and diverse datasets as well as more recently for developing surrogate models that will represent one of the main components of future Digital Twins of the Earth. Particularly, ESDT technologies developed by the AIST Program will allow to develop integrated Earth Science frameworks that will mirror the Earth with state-of-the-art models (Earth system models and others), timely and relevant observations, and analytic tools. These information systems will be used for supporting near- and long-term science and policy decisions. ESDT frameworks will build on previously developed AIST capabilities and technologies to integrate interconnected models with continuous streams of observations, data analytics, data assimilation, simulations, advanced visualizations and the ability to conduct "what-if" scenarios. This talk will describe the three thrusts of the AIST Program with a special focus on Machine Learning and how it is being used at all steps of the Earth Science data lifecycle.

Mathematical and Computer Sciences (General)↗
NASA NTRS2019

MARGInS Model-Based Analysis of Realizable Goals in Systems

The high complexity of modern aircraft and spacecraft requires elaborate Verification and Validation (V&V) approaches to make sure that such complex systems work properly and reliably. MARGInS is a framework for the analysis, understanding, and prediction of the behavior of a complex, hybrid system. MARGInS contains a set of machine learning and statistical algorithms for multivariate clustering, treatment learning, critical factor determination, time-series analysis, event prediction, and safety-boundary detection and characterization. The framework supports system testing and can be configured to find novel features in test suites, determine classes of behavior, propose new experiments that can efficiently explore and characterize the boundaries between classes of system behavior, and to create visualizations and reports.

He, Yuning↗
NASA NTRS2017

Application of Machine Learning to Rotorcraft Health Monitoring

Machine learning is a powerful tool for data exploration and model building with large data sets. This project aimed to use machine learning techniques to explore the inherent structure of data from rotorcraft gear tests, relationships between features and damage states, and to build a system for predicting gear health for future rotorcraft transmission applications. Classical machine learning techniques are difficult, if not irresponsible to apply to time series data because many make the assumption of independence between samples. To overcome this, Hidden Markov Models were used to create a binary classifier for identifying scuffing transitions and Recurrent Neural Networks were used to leverage long distance relationships in predicting discrete damage states. When combined in a workflow, where the binary classifier acted as a filter for the fatigue monitor, the system was able to demonstrate accuracy in damage state prediction and scuffing identification. The time dependent nature of the data restricted data exploration to collecting and analyzing data from the model selection process. The limited amount of available data was unable to give useful information, and the division of training and testing sets tended to heavily influence the scores of the models across combinations of features and hyper-parameters. This work built a framework for tracking scuffing and fatigue on streaming data and demonstrates that machine learning has much to offer rotorcraft health monitoring by using Bayesian learning and deep learning methods to capture the time dependent nature of the data. Suggested future work is to implement the framework developed in this project using a larger variety of data sets to test the generalization capabilities of the models and allow for data exploration.

machine learning↗
NASA NTRSDate not supplied

Dragonfly Rotor Optimization using Machine Learning Applied to an OVERFLOW Generated Airfoil Database

NASA’s 4th New Frontiers Mission is the Titan Dragonfly relocatable lander. This coaxial quadrotor vehicle will be launched on a rocket to Titan in 2028. Following a gravity assisted Earth flyby and an approximate 6-year transit, Dragonfly will enter the Titan atmosphere around 2034 with the goal of exploring Titan’s pre-biotic chemistry and habitability. The multirotor design for this unique application has continually evolved since 2016 with constraints such as Titan’s cryogenic atmosphere at 95 Kelvin (-288 F), gravity 14% that of Earth’s, atmospheric density 440% of standard sea-level air, and the inability to test the entire system together under all these conditions until the first flight on Titan. This paper focuses on rotor design aspects of the Dragonfly lander and introduces a novel framework for multirotor design optimization considering multiple flight conditions. The methodology leverages machine learning methods and is demonstrated in the context of Dragonfly. A new OVERFLOW Machine Learning Airfoil Performance (PALMO) database is first presented. PALMO is then wrapped inside a Bayesian optimization framework and applied to a 4-rotor system (one side of the Dragonfly lander). Training data is generated on each iteration of the optimization using the CAMRAD-II comprehensive analysis software to evaluate successive rotor designs in multiple relevant flight conditions. An optimal design for the 4-rotor system was found with approximately 900 rotor designs analyzed in CAMRAD-II, which required 9 million queries of the PALMO surrogate models. This demonstration case evaluated 10,000,000 potential candidate rotor designs in 5.5 hours on 114 CPU cores using uniform inflow, and in 27.8 hours using the prescribed wake model. This work thus enables mid-fidelity rotor design optimization without requiring access to high-performance computing.

Dragonfly↗