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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine learning analysis of high-repetition-rate two-dimensional Thomson scattering spectra from laser-produced plasmas

With the emergence of high-repetition-rate two-dimensional Thomson scattering (TS) measurements, improving spectral data analysis is a key area of interest. Here, we present a new way to derive the electron temperature and density of laser-driven blast waves in plasmas from their TS spectra with machine learning (ML). This analysis occurs in both the non-collective (α < 1) and collective (α > 1) scattering regimes with the goal of autonomously and more accurately determining T c and n e both where spectral data has been collected and to give the ability to predict these attributes in regions where data has not been collected. We introduce three ML models, one trained only on experimental data, one only on synthetic data, and one using transfer learning, and compare their speed and accuracy with the conventional TS inversion algorithms in the open source PlasmaPy python package.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Expanding the Domain of Applicability of Machine Learning Models with Limited Data for Drug Property Prediction

Accurate machine learning models for predicting small molecule interactions with biological targets are essential for therapeutic discovery, biothreat response, and computational drug design, but their performance is often limited for understudied targets with sparse experimental data. To address this challenge, we developed and evaluated methods to improve molecular property prediction under low-data conditions, using the NimA-related kinase (NEK) family as a proof-of-concept. This work focused on two complementary goals within the ATOM Modeling PipeLine (AMPL) and the Generative Molecular Design (GMD) loop: expanding model applicability through transfer learning, representation learning, feature scaling, sampling strategies, and active-learning-inspired compound selection; and enabling efficient virtual screening to prioritize compounds that balance predicted activity, design objectives, and synthetic accessibility.

organic↗
NASA NTRS2010

Gait Training Improves Performance in Healthy Adults Exposed to Novel Discordant Conditions

After they return to Earth, astronauts experience sensorimotor disturbances that disrupt their ability to walk. We have previously shown that training with a variety of sensorimotor adaptive challenges enhances the capability of adapting to novel sensorimotor conditions. We are currently developing a sensorimotor adaptability (SA) training program designed to facilitate recovery of function after gravitational transitions. The purpose of this study was to determine whether trained subjects could transfer learned skills from one discordant visuo-proprioceptive environment to another. During three sessions, subjects walked at 2.5 km/h on a treadmill mounted on a motion base platform. Ten subjects trained with a combination of lateral treadmill translation and superimposed sinusoidal lateral optic flow that was presented on a large screen positioned in front of them. Ten controls completed the same training schedule while viewing only the forward optic flow with no visual or physical oscillation. Twenty minutes after the final training session, all subjects completed a 2-minute trial with a novel combination of visual and treadmill roll perturbations not previously experienced during the training (Transfer Test). Compared to the untrained group, participants who received SA training showed faster reaction times and, based on a composite score derived from stride frequency, heart rate, and reaction time, an overall enhanced performance. Our results showed that an SA training program can improve overall walking performance when subjects are exposed to novel incongruent sensory environments. This training has application for both enhancing adaptive responses in astronauts and reducing fall and injury risk in the elderly.

Batson, Crystal D.↗
NASA NTRSDate not supplied

Language Model For Earth Science: Exploring Potential Downstream Applications As Well As Current Challenges

The use of deep learning techniques to build transformer language models such as SciBERT and GPT3 have transformed the natural language technology (NLT) landscape. These new NLTs are being used in speech to text and vice versa, auto-mated text classification, sentiment analysis, topic modeling, text summarization, and cognitive assistants. While Earth science has no shortage of unstructured data such as journal and conference papers, little efforts have focused on harnessing NLTs for knowledge extraction and supporting the scientific process. This paper surveys the use of language models in different science. BERT-E, a new Earth science-specific language model, is presented. BERT-E is generated using a transfer learning solution. A language model that has already been trained for general Science (SciBERT) is fine-tuned using abstracts and full text extracted from various Earth science-related articles. A downstream keywords classification application is used for evaluation, and the use of BERT-E shows improved performance. The need to develop a robust set of benchmarks in evaluating the language model such as BERT-E is discussed. Finally, example applications are presented to inspire additional ideas for applications using domain-specific language models.

R Ramachandran↗
DOE OSTI2025

Micrometer: Micromechanics transformer for predicting full field mechanical responses of heterogeneous materials

Predicting mechanical responses of heterogeneous materials across scales remains a significant challenge. Traditional computational methods often struggle with complex and multiscale nature of these materials, limiting their effectiveness in real-world applications. Here, in this paper, we introduce Micrometer, a vision transformer based deep learning model designed to predict full field mechanical responses of heterogeneous materials, bridging the gap between computer vision and solid mechanics problems. We show that Micrometer, trained on a large-scale high-resolution dataset of 2D fiber-reinforced composites, can achieve state-of-the-art performance in predicting microscale strain fields across a wide range of material properties and loading conditions. Our model demonstrates accuracy and computational efficiency in applications such as computational homogenization and multiscale modeling, reducing computational time by up to two orders of magnitude compared to conventional numerical solvers while maintaining less than 1 % errors in predicting macroscale stress fields. Furthermore, we showcase Micrometer’s adaptability through transfer learning experiments on new materials with limited data, highlighting its potential to tackle diverse scenarios in computational solid mechanics. These results represent a significant step towards AI-driven innovation in materials science, addressing the limitations of traditional numerical methods and paving the way for more efficient simulations of heterogeneous materials across various industrial applications.

Composite materials↗
DOE OSTI2026

Differentiable multiphase flow model for physics-informed machine learning in reservoir pressure management

Accurate subsurface reservoir pressure control is extremely challenging due to geological heterogeneity and multiphase fluid-flow dynamics. Predicting behavior in this setting relies on high-fidelity physics-based simulations that are computationally expensive. Yet, the uncertain, heterogeneous properties that control these flows make it necessary to perform many of these expensive simulations, which is often prohibitive. To address these challenges, we introduce a physics-informed machine learning workflow that couples a fully differentiable multiphase flow simulator, which is implemented in the DPFEHM framework with a convolutional neural network (CNN). The CNN learns to predict fluid extraction rates from heterogeneous permeability fields to enforce pressure limits at critical reservoir locations. By incorporating transient multiphase flow physics into the training process, our method enables more practical and accurate predictions for realistic injection-extraction scenarios compared to previous works. To speed up training, we pretrain the model on single-phase, steady-state simulations and then finetune it on full multiphase scenarios, which dramatically reduces the computational cost. We demonstrate that high-accuracy training can be achieved with fewer than three thousand full-physics multiphase flow simulations – compared to previous estimates requiring up to ten million. This drastic reduction in the number of simulations is achieved by leveraging transfer learning from much less expensive single phase simulations.

25 ENERGY STORAGE↗
DOE OSTI2026

Artificial Intelligence for Event Reconstruction and Higgs Physics at CMS and Future Colliders

This dissertation charts a trajectory in which advances in artificial intelligence (AI) play a central role in pushing the high-energy physics frontier, complementing progress driven by higher collision energies and larger colliders. The discovery potential of the LHC and future colliders relies on accurate reconstruction of increasingly complex particle collision events. In the CMS experiment, this task is performed by the particle-flow (PF) algorithm. This dissertation presents the first implementation of a machine-learning-based particle-flow (MLPF) reconstruction in the CMS detector based on transformer architectures. In simulated top quark--antiquark pair (ttbar) events under LHC Run~3 (2023--2024) conditions, MLPF improves jet energy resolution by 10--20\% compared to standard PF for jets with transverse momentum between 30--100\GeV. Runtime performance is evaluated using simulated multijet events, with a median inference time of 20\unit{ms} per event on an NVIDIA L4 GPU, compa red to approximately 110\unit{ms} for standard PF. The MLPF algorithm is also validated on Run~3 collision data, representing the first data-validated ML-based reconstruction pipeline at any LHC experiment. We then extend MLPF toward future electron--positron colliders and introduce the first full-simulation cross-detector transfer learning workflow for PF reconstruction. The model is pre-trained on simulated events from the Compact Linear Collider detector (CLICdet) and fine-tuned on the CLIC-like detector (CLD) proposed for the Future Circular Collider (FCC). This approach achieves up to a 40\% improvement in jet energy resolution over rule-based reconstruction while reducing the required training dataset size by an order of magnitude, demonstrating the potential of AI to accelerate detector development and optimization. This dissertation also demonstrates how modern AI techniques enhance the sensitivity of LHC physics analyses. A CMS search for highly Lorentz-boosted Higgs bosons decaying to \textrm{W} boson pairs is presented, focusing on the single-lepton final state. A dedicated fine-tuning strategy for \ParT yields an approximately 70\% increase in expected sensitivity relative to the baseline model. The analysis uses proton--proton collision data at a center-of-mass energy of \ensuremath{\sqrt{s}=13\TeV} collected by CMS between 2016 and 2018, corresponding to an integrated luminosity of 138\ensuremath{\ \mathrm{fb}^{-1}}. The expected significance of the search is $1.86\sigma$, with an observed signal strength of $-0.19^{+0.48}_{-0.46}$. Finally, explainable AI techniques are applied to the MLPF and \ParticleNet algorithms using layerwise relevance propagation, showing that both models base their predictions on physically meaningful features consistent with our physics intuition. Together, these results demonstrate how advanced AI methods can enhance reconstruction, analysis sensitivity, and interpretability, shaping the next era of experimental parti cle physics.

Mokhtar, Farouk [UC, San Diego]↗
DOE OSTI2024

Recent Progress on Surface Water Quality Models Utilizing Machine Learning Techniques

Surface waterbodies are heavily exposed to pollutants caused by natural disasters and human activities. Empowering sensor technologies in water quality monitoring, sufficient measurements have become available to develop machine learning (ML) models. Numerous ML models have quickly been adopted to predict water quality indicators in various surface waterbodies. This paper reviews 78 recent articles from 2022 to October 2024, categorizing water quality models utilizing ML into three groups: Point-to-Point (P2P), which estimates the current target value based on other measurements at the same time point; Sequence-to-Point (S2P), which utilizes previous time series data to predict the target value at one time point ahead; and Sequence-to-Sequence (S2S), which uses previous time series data to forecast sequential target values in the future. The ML models used in each group are classified and compared according to water quality indicators, data availability, and model performance. Widely used strategies for improving performance, including feature engineering, hyperparameter tuning, and transfer learning, are recognized and described to enhance model effectiveness. The interpretability limitations of ML applications are discussed. This review provides a perspective on emerging ML for surface water quality models.

machine learning (ML)↗
DOE OSTI2025

River Dissolved Oxygen Prediction Using Machine Learning Models and Wireless Sensor Measurements

Simultaneous flooding&heat and droughts&heat events can potentially destabilize hydro-meteorological conditions to deteriorate the water quality of Neches River. Machine learning (ML) models utilizing wireless sensor measurements have been applied to predict water quality and optimize various water management strategies. This study aims to develop ML models to predict dissolved oxygen (DO) prediction under various hydro-meteorological conditions and enhance water management decision-making. Wireless sensor measurements of DO, water temperature, sample depth, conductivity, turbidity, and pH, along with discharge from the United States Geological Survey stations, are collected for model inputs at the Pine Island Bayou C749 station (PIB-C749) and Neches River Saltwater Barrier (SWB). Multilayer perceptron neural networks, recurrent neural networks, long short-term memory (LSTM), and bidirectional LSTM (BiLSTM) with and without attention mechanism (AT) are tested to determine the best model, which is applied the rolling forecast method to predict 14-day DO. Traditional and recurrent transfer learning (TL and RTL) methods are adopted to overcome insufficient data at the SWB. The input feature importance analysis using the integrated gradients (IG) algorithm is applied to determine dominant inputs. The results show LSTM-based models are capable handling long sequential data. AT-BiLSTM and RTL-LSTM demonstrate the best performance at the PIB-C749 (RMSE=0.054) and the SWB (RMSE=0.028), respectively. TL and RTL methods significantly improve model performance at the SWB. DO, temperature, and pH show higher importance, consistent with hydrodynamics and water chemistry. Both best models are applied to predict 14-day DO and demonstrate reasonable performance for decision-making. Hydro-meteorological conditions of 2017 flood and 2012 drought events are simulated and reveal that possible hypoxia occurs after flooding due to increasing temperature and turbidity, and DO concentration decreases significantly under heat and drought conditions. In conclusion, LSTM-based models utilizing wireless sensor data can be a timely and effective approach to make appropriate decisions on water resource management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Active Learning of Microgrid Frequency Dynamics Using Neural Ordinary Differential Equations

Accurate frequency modelling of inverter‐based resource (IBR)‐dominated power systems is crucial for ensuring stable, reliable and resilient operations, particularly given their inherent low‐inertia characteristics and fast dynamics that traditional swing equation‐based models inadequately capture. This paper explores neural ordinary differential equations (Neural ODEs) as a computationally efficient, data‐driven framework for modelling power system frequency dynamics, specifically within microgrids integrating high penetrations of distributed energy resources (DERs). The developed neural ODEs framework incorporates a neural network architecture designed to capture input dynamics. By actively perturbing the system with a known signal, the Python‐based neural ODEs framework was trained using measured system states and inputs, without the need for detailed system information. The framework, tested on a model of the Cordova, AK, microgrid, achieved a goodness of fit ranging from 60% to 99% across different state variables and maintained a mean square error in the 10 -6 p.u. range under square and step excitation signals. The proposed approach demonstrated robustness to measurement noise and initial condition variations while maintaining low computational complexity suitable for real‐time power system control applications. Furthermore, transfer learning enabled the neural ODEs model to adapt to the following changes in system topology or generator dispatch, highlighting its effectiveness for dynamic microgrids with frequently evolving configurations and diverse DERs.

Aryal, Tara [South Dakota State Univ., Brookings, ↗
NASA NTRS2018

Enriching the Twitter Stream Increasing Data Mining Yield and Quality Using Machine Learning

Social media data streams are important sources of real-time and historical global information for science applications. At the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), we are exploring the Twitter data stream for its potential in augmenting the validation program of NASA Earth science missions, specifically the Global Precipitation Measurement (GPM) mission. We have implemented a tweet processing infrastructure that outputs classified precipitation tweets. Inputs are "passive" tweets, along with a smaller number of tweets from "active" participants, i.e., those knowingly contributing to our effort. The "active" tweets, presumably of higher quality, enrich the Twitter stream. "Active" sources include data scraped from other social media (e.g., public Facebook posts) and data from existing crowdsourcing programs (e.g., mPING reports). In addition, there is likely relevant precipitation information in images and documents that are the end points of links often included in tweets. Information derived from these "active" sources could then be tweeted into the Twitter stream, thus enriching its quality. The objective of our current work is to mine these tweet­ linked images and documents, using neural networks, to increase the information content and quality related to precipitation. For images, we classified them as either precipitation-related or not. For training and validation, we used images obtained via the Google custom search API. We created two models: (1) by training a simple Convolutional Neural Network and (2) by using transfer learning principles to adapt a pre-trained object recognition model. For documents, both those linked to tweets and the tweet contents, we trained Hierarchical Attention Networks to determine precipitation occurrence, type, and intensity. For training and validation, we used a keyword-filtered tweet data set labelled with ground truth data from Dark Sky (an API to retrieve weather-related labels) and the National Severe Storms Laboratory's Multi­ Radar/Multi-Sensor (MRMS) system. Our results demonstrated the efficacy of our machine learning approaches for enriching the Twitter stream, to derive information potentially useful for validation of earth science satellite data.

Albayrak, Arif↗
DOE OSTI2025

You Only Look Once v5 and Multi-Template Matching for Small-Crack Defect Detection on Metal Surfaces

This paper compares the performance of Deep Learning (DL) and multi-template matching (MTM) models for detecting small defects. DL models extract distinguishing features of objects but require a large dataset of images. In contrast, alternative computer vision techniques like MTM need a relatively small dataset. The lack of large datasets for small metal-surface defects has inhibited the adoption of automation in small-defect detection in remanufacturing settings. This motivated this preliminary study to compare template-based approaches, like MTM, with feature-based approaches, such as DL models, for small-defect detection on an initial laboratory and remanufacturing industry dataset. This study used You Only Look Once v5 (YOLOv5) as the DL model and compared its performance against the MTM model for small-crack detection. The findings of our preliminary investigation are as follows: (i) YOLOv5 demonstrated higher performance than MTM in detecting small cracks; (ii) an extra-large variant of YOLOv5 outperformed a small-size variant; (iii) the size and object variety of the data are crucial in achieving robust pre-trained weights for use in transfer learning; and (iv) enhanced image resolution contributes to precise object detection.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Domain Shift Analysis in Chest Radiographs Classification in a Veterans Healthcare Administration Population

This study aims to assess the impact of domain shift on chest X-ray classification accuracy and to analyze the influence of ground truth label quality and demographic factors such as age group, sex, and study year. We used a DenseNet121 model pre-trained MIMIC-CXR dataset for deep learning-based multi-label classification using ground truth labels from radiology reports extracted using the CheXpert and CheXbert Labeler. We compared the performance of the 14 chest X-ray labels on the MIMIC-CXR and Veterans Healthcare Administration chest X-ray dataset (VA-CXR). The validation of ground truth and the assessment of multi-label classification performance across various NLP extraction tools revealed that the VA-CXR dataset exhibited lower disagreement rates than the MIMIC-CXR datasets. Additionally, there were notable differences in AUC scores between models utilizing CheXpert and CheXbert. When evaluating multi-label classification performance across different datasets, minimal domain shift was observed in the unseen VA dataset, except for the label “Enlarged Cardiomediastinum.” The subgroup with the most significant variations in multi-label classification performance was study year. These findings underscore the importance of considering domain shift in chest X-ray classification tasks, paying particular attention to the temporality of the exam. Our study reveals the significant impact of domain shift and demographic factors on chest X-ray classification, emphasizing the need for improved transfer learning and robust model development. Addressing these challenges is crucial for advancing medical imaging research and improving patient care.

chest X-ray image classification↗
DOE OSTI2025

Reduced-order modeling for efficient cross section library development in high-temperature gas reactor pebble-bed depletion analysis

Accurate modeling of running-in and equilibrium conditions in pebble-bed reactors (PBRs) requires precise microscopic multigroup neutron cross sections. In Griffin, deterministic neutronics calculations rely on multivariate interpolation over large cross section libraries, resulting in significant memory usage and performance bottlenecks. This work, together with a companion paper on Griffin integration, explores reduced-order models (ROMs) to replace interpolation with lightweight surrogates. Several ROM techniques are benchmarked, with deep neural networks (DNNs) demonstrating superior memory efficiency, scalability, and predictive accuracy. A total of 295 DNNs were trained to build a comprehensive isotope library, integrated into Griffin through a custom LibTorch interface for depletion analysis. Initial results demonstrate that DNN-based ROMs drastically reduce memory demands while preserving accuracy, enabling finer tabulations and additional state variables without overhead. In conclusion, the framework also supports online cross section generation and real-time DNN updates through transfer learning, improving fidelity by capturing self-shielding and evolving nuclide compositions during burnup.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Predicting the heat release variability of Li-ion cells under thermal runaway with few or no calorimetry data

Accurate measurement of the variability of thermal runaway behavior of lithium-ion cells is critical for designing safe battery systems. However, experimentally determining such variability is challenging, expensive, and time-consuming. Here, we utilize a transfer learning approach to accurately estimate the variability of heat output during thermal runaway using only ejected mass measurements and cell metadata, leveraging 139 calorimetry measurements on commercial lithium-ion cells available from the open-access Battery Failure Databank. We show that the distribution of heat output, including outliers, can be predicted accurately and with high confidence for new cell types using just 0 to 5 calorimetry measurements by leveraging behaviors learned from the Battery Failure Databank. Fractional heat ejection from the positive vent, cell body, and negative vent are also accurately predicted. We demonstrate that by using low cost and fast measurements, we can predict the variability in thermal behaviors of cells, thus accelerating critical safety characterization efforts.

25 ENERGY STORAGE↗
DOE OSTI2024

Enhancing high-fidelity neural network potentials through low-fidelity sampling

The efficacy of neural network potentials (NNPs) critically depends on the quality of the configurational datasets used for training. Prior research using empirical potentials has shown that well-selected liquid–solid transitional configurations of a metallic system can be translated to other metallic systems. This study demonstrates that such validated configurations can be relabeled using density functional theory (DFT) calculations, thereby enhancing the development of high-fidelity NNPs. Training strategies and sampling approaches are efficiently assessed using empirical potentials and subsequently relabeled via DFT in a highly parallelized fashion for high-fidelity NNP training. Our results reveal that relying solely on energy and force for NNP training is inadequate to prevent overfitting, highlighting the necessity of incorporating stress terms into the loss functions. To optimize training involving force and stress terms, we propose employing transfer learning to fine-tune the weights, ensuring that the potential surface is smooth for these quantities composed of energy derivatives. This approach markedly improves the accuracy of elastic constants derived from simulations in both empirical potential-based NNPs and relabeled DFT-based NNPs. Overall, this study offers significant insights into leveraging empirical potentials to expedite the development of reliable and robust NNPs at the DFT level.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Hiperclust

This software leverages transfer learning to analyze atom probe tomography (APT) data. It is trained on synthetic data and then applies this knowledge to predict the optimal number of clusters for a given APT dataset. Initially, the software used preliminary clustering to estimate the general structure of the data. Based on this, it provides suggestions for key parameters like minimum cluster size and minimum number of points. These parameters are critical for algorithms like HDBSCAN, ensuring accurate cluster formation without the need for trial-and-error testing. The software runs on High-Performance computing (HPC) systems, enabling fast, scalable analysis of large APT datasets, ultimately saving time and improving the reliability of clustering outcomes.

Tang, Yalei [Idaho National Laboratory (INL), Idah↗
DOE OSTI2026

HydraGNN_GFM_FineTuning4Materials v1.0

This repository enables fine-tuning of the HydraGNN Predictive GFM 2026 — an open-source ensemble of pre-trained graph foundation models for atomistic materials modeling, developed at Oak Ridge National Laboratory. The GFM 2026 is freely available and downloadable via Globus from the OLCF Data Constellation (DOI: 10.13139/OLCF/2562660). Starting from these pre-trained weights, this repository provides a complete transfer learning pipeline for adapting the GFM ensemble to domain-specific molecular and materials property prediction tasks. It includes: 1) Utilities for ensemble fine-tuning with task-specific output heads 2) Example pipelines for eight widely-used materials and molecular datasets 3) Tools for model adaptation and head configuration 4) Data preprocessing utilities for each supported dataset 5) Benchmarking and evaluation scripts

Ungerboeck, Linda↗