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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗
NASA NTRS2001

Training Data Optimized and Conditioned to Learn Characteristic Patterns of Vibrating Blisks and Fan Blades

At the NASA Glenn Research Center, we have been training artificial neural networks to interpret the characteristic patterns (see the leftmost image) generated from electronic holograms of vibrating structures. These patterns not only visualize the vibration properties of structures, but small changes in the patterns can indicate structural changes, cracking, or damage. Neural networks detect these small changes well. Our objective has been to adapt the neural-network, electronic-holography combination for inspecting components in Glenn's Spin Rig.

Decker, Arthur J.↗
NASA NTRS2011

Feature Acquisition with Imbalanced Training Data

This work considers cost-sensitive feature acquisition that attempts to classify a candidate datapoint from incomplete information. In this task, an agent acquires features of the datapoint using one or more costly diagnostic tests, and eventually ascribes a classification label. A cost function describes both the penalties for feature acquisition, as well as misclassification errors. A common solution is a Cost Sensitive Decision Tree (CSDT), a branching sequence of tests with features acquired at interior decision points and class assignment at the leaves. CSDT's can incorporate a wide range of diagnostic tests and can reflect arbitrary cost structures. They are particularly useful for online applications due to their low computational overhead. In this innovation, CSDT's are applied to cost-sensitive feature acquisition where the goal is to recognize very rare or unique phenomena in real time. Example applications from this domain include four areas. In stream processing, one seeks unique events in a real time data stream that is too large to store. In fault protection, a system must adapt quickly to react to anticipated errors by triggering repair activities or follow- up diagnostics. With real-time sensor networks, one seeks to classify unique, new events as they occur. With observational sciences, a new generation of instrumentation seeks unique events through online analysis of large observational datasets. This work presents a solution based on transfer learning principles that permits principled CSDT learning while exploiting any prior knowledge of the designer to correct both between-class and withinclass imbalance. Training examples are adaptively reweighted based on a decomposition of the data attributes. The result is a new, nonparametric representation that matches the anticipated attribute distribution for the target events.

Thompson, David R.↗
NASA NTRS2011

An Investigation of Interaction of Saharan Dust and Atlantic ITCZ Using Cloudsat-Calipso and A-Train Data

In this study, we investigate the radiative forcing of Saharan dust, its interactions with the Atlantic Intertropical Convergence Zone (ITCZ), through African easterly waves (AEW), African easterly jets (AEJ), and its impacts in short term numerical forecasts of tropical cyclogenesis using the GOCART-GEOS5 forecast system. Our approach is to develop and use an A-Train satellite simulator (ATSS) to constrain the observed aerosol index of refraction and particle size distribution by finding the values that simultaneously minimize the difference between observed CALIOP, CloudSat, OMI, and MODIS radiances and simulated radiances inverted from atmospheric model output using procedures and physical principles consistent with those used in corresponding retrieval algorithms. We use observations from the A-train and TRMM to determine relationships among the Saharan dust layer, transport by the AEW, and possible responses to dust radiative forcing in developing tropical cyclones in the A-ITCZ. Preliminary model results showing physical processes associated with the generation and transport of the Saharan dust layer, their interactions with the incipient moisture, clouds and rainfall in developing tropical cyclones will be presented. Also presented will be results of a case study of possible radiative impacts on AEW and AEJ during the NAMMA field campaign.

Lau, W.↗
DOE OSTI2023

Training Data Regarding Optimal Power Flow For Efficient Machine Learning

The code is intended to take the data outputted by the MATPOWER OPF solver tools and restructures the data in a way that is best suited for machine learning. The variables are read and the desired values are taken and added to an array in the correct format. This array is then converted into a python array for future use. The code also utilizes MATPOWER's ability to construct different power flow scenarios and repeat them a chosen number of times. Each iteration will add a new line to the formatted array so that the final output is a matrix has a height equal to the number of repetition used.

Seidel, RachaelI↗
NASA NTRS2017

Optimal A-Train Data Utilization: A Use Case of Aura OMI L2G and MERRA-2 Aerosol Products

Ozone Monitoring Instrument (OMI) aboard NASA's Aura mission measures ozone column and profile, aerosols, clouds, surface UV irradiance, and the trace gases including NO2, SO2, HCHO, BrO, and OClO using UltraViolet electromagnetic spectrum (280 - 400 nm) with a daily global coverage and a pixel spatial resolution of 13 km × 24 km at nadir, and it's been one of the key instruments to study the Earth's atmospheric composition and chemistry. The second Modern-Era Retrospective analysis for Research and Applications (MERRA-2) is NASA's atmospheric reanalysis using an upgraded version of Goddard Earth Observing System Model, version 5 (GEOS-5) data assimilation system. Compared to its predecessor MERRA, MERRA-2 is enhanced with more aspects of the Earth system among which is aerosol assimilation. When comparing between satellite pixel measurements and modeled grid data, how to properly handle counterpart pairing is critical considering their spatial and temporal variations. The comparison between satellite and model data by simply using Level 3 (L3) products may result biases due to lack of detailed temporal information. It has been preferred to inter-compare or implement satellite derived physical quantity (i.e., Level 2 (L2) Swath type) directly with/to model measurements with higher temporal and spatial resolution as possible. However, this has posed a challenge in the community to handle. Rather than directly handling the L2 or L3 data, there is a Level 2G (L2G) product conserving L2 pixel scientific data quality but in Grid type with the global coverage. In this presentation, we would like to demonstrate the optimal utilization of OMI L2G daily aerosol products by comparing with MERRA-2 hourly aerosol simulations matched well in both space and time.

MERRA-2 reanalysis↗
DOE OSTI2023

Machine Learning in Power System Operations: Training Data

Reliability and stability of the electric grid today has depended upon operations of the grid which include the protective relay. Today, the electricity sector faces new challenges with the shift of generation resource characteristics away from the traditional “big iron” generation to inverter-based resources (IBR) which shift the physics and assumption used in grid operation and protection. These changing conditions represent new challenges for protective relays (identification of faults) and increased challenges for protection engineers (correct settings and configuration, reduction of mis-operations), both issues recognized in research and industry. Finding new approaches to reduce mis-operations in relaying and new approaches to fault identification is critical to grid operations. Using today’s modern technology of embedded systems, edge computing, machine learning (ML), and communications we can help address challenges and augment and improve on existing power system operations methodologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

DeepClone: Lightweight State Replication of Deep Learning Models for Data Parallel Training

Training modern deep neural network (DNN) models involves complex workflows triggered by model exploration, sensitivity analysis, explainability, etc. A key primitive in this context is the ability to clone a model training instance, i.e. “fork” the training process in a potentially different direction, which enables comparisons of different evolution paths using variations of training data and model parameters. However, in a quest improve the training throughput, a mix of data parallel, model parallel, pipeline parallel and layer-wise parallel approaches are making the problem of cloning highly complex. In this paper, we explore the problem of efficient cloning under such circumstances. To this end, we leverage several properties of data-parallel training and layer-wise parallelism to design DeepClone, a cloning approach based on augmenting the execution graph to gain direct access to tensors, which are then sharded and reconstructed asynchronously in order to minimize runtime overhead, standby duration, readiness duration. Compared with state-of-art approaches, DeepClone shows orders of magnitude improvement for several classes of DNN models.

data-parallel training↗
DOE OSTI2025

Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis

Radiolysis is a common approach to sterilize polymers, chemically modify them for upcycling, and accelerate their decomposition for recycling purposes. Reactive molecular dynamics (MD) simulations provide a powerful tool to generate atomic-level trajectories of the reactive processes and quantify radiolytic chemical degradation pathways. For this, machine learning (ML) surrogate models for reactive force fields with quantum mechanical accuracy are now widely used, which require ML training data sets that can provide information on atomic environments for target chemical systems. However, radiolysis chemistry can be highly complex and diverse, which poses significant challenges for generating training data to parametrize ML models. In this regard, we developed a method for optimizing the training data set using a cosine similarity metric to help guide training set selection for radiolysis of polyethylene, a model hydrocarbon polymer, as well as to enhance the transferability of our reactive ML force field (MLFF) to a variety of molecular and polymeric systems. Our approach performs atom-by-atom comparisons between local atomic environments to pinpoint important data points associated with rare and localized events, such as radiolysis damage within structures. We apply this approach to train the Chebyshev Interaction Model for Efficient Simulation (ChIMES) MLFF model, which expresses the atomic interaction potentials in terms of linear combinations of many-body Chebyshev polynomials. We first show that our method can reduce our training set size by ∼70% while improving overall accuracy compared to more standard MD model fitting approaches. We then validate our optimum model against diverse hydrocarbon simulation data, including simple alkanes and systems with unsaturated carbon bonds, over a wide range of thermodynamic conditions. Finally, we use our ChIMES model to perform MD simulations of radiolytic damage with large-scale systems that help avoid system size effects. Overall, our approach yields an MD force field that retains most of the accuracy of the underlying quantum method while yielding many orders of improvement in computational efficiency. In conclusion, our efforts will have impact on future hydrocarbon polymer radiolysis studies, where the chemical details of the polymer–radiation interactions can have a strong effect on the resulting products observed in experiments.

Hydrocarbons↗