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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantifying Drivers of Methane Hydrobiogeochemistry in a Tidal River Floodplain System

The influence of coastal ecosystems on global greenhouse gas (GHG) budgets and their response to increasing inundation and salinization remains poorly constrained. In this study, we have integrated an uncertainty quantification (UQ) and ensemble machine learning (ML) framework to identify and rank the most influential processes, properties, and conditions controlling methane behavior in a freshwater floodplain responding to recently restored seawater inundation. Our unique multivariate, multiyear, and multi-site dataset comprises tidal creek and floodplain porewater observations encompassing water level, salinity, pH, temperature, dissolved oxygen (DO), dissolved organic carbon (DOC), total dissolved nitrogen (TDN), partial pressure of carbon dioxide (pCO 2 ), nitrous oxide (pN 2 O), methane (pCH 4 ), and the stable isotopic composition of methane (δ 13 CH 4 ). Additionally, we incorporated topographical data, soil porosity, hydraulic conductivity, and water retention parameters for UQ analysis using a previously developed 3D variably saturated flow and transport floodplain model for a physical mechanistic understanding of factors influencing groundwater levels and salinity and, therefore, CH 4 . Principal component analysis revealed that groundwater level and salinity are the most significant predictors of overall biogeochemical variability. The ensemble ML models and UQ analyses identified DO, water level, salinity, and temperature as the most influential factors for porewater methane levels and indicated that approximately 80% of the total variability in hourly water levels and around 60% of the total variability in hourly salinity can be explained by permeability, creek water level, and two van Genuchten water retention function parameters: the air-entry suction parameter α and the pore size distribution parameter m. These findings provide insights on the physicochemical factors in methane behavior in coastal ecosystems and their representation in local- to global-scale Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Accurate Fe–He machine learning potential for studying He effects in BCC-Fe

Nanostructured Ferritic Alloys (NFAs) containing oxide nanoparticles are prospective advanced structural materials in future fusion reactors. Lacking fusion neutron sources with an adequate flux, modeling is critical to understand radiation damage in the NFAs, including helium effects. Machine learning interatomic potentials (MLPs) have been demonstrated to be capable of describing atomic interactions in chemically complex systems with comparable accuracy to density functional theory (DFT) but with much less computational costs. Hence, MLPs are chosen to study He bubble accumulation in chemically complex NFAs. As a preliminary step, we develop a Fe–He potential, based on ~10,000 atomic configurations. The developed MLP accurately predicts the bulk properties of BCC-Fe compared to DFT, including the lattice constant (2.832 Å), elastic constants (c 11 = 271 GPa, c 12 = 141, c 44 = 93), and phonon frequencies (maximum error < 3.5%). The MLP predicts He binding energies in He n V bubbles and He n clusters with a mean absolute error (MAE) of only ~70 meV, which is ~3 to ~5 times smaller than the MAE of binding energies estimated using empirical potentials. The MLP also accurately predicts the migration barrier of interstitial He (64 meV). Furthermore, the MLP correctly predicts the maximum number of He atoms (critical size) at which a He n V bubble (He n cluster) can kick-out a self-interstitial atom (SIA), forming a bigger He n V 2 bubble (He n V bubble). Subsequently, we use the MLP to perform molecular dynamics simulations to investigate the effect of temperature on the critical size of He n V bubbles and He n clusters. We find that the critical size decreases with increasing temperature — indicating that smaller bubbles and clusters can kick-out an SIA at higher temperatures, thereby escalating the He bubble growth. We report the current Fe–He MLP can be further developed to include all chemical interactions in NFAs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A novel methodology for gamma-ray spectra dataset procurement over varying standoff distances and source activities

The adoption of machine learning approaches for gamma-ray spectroscopy has received considerable attention in the literature. Many studies have investigated the deployment of various algorithm architectures to a specific task. However, little attention has been afforded to the development of the datasets leveraged to train the models. Such training datasets typically span a set of environmental or detector parameters to encompass a problem space of interest to a user. Variations in these measurement parameters will also induce fluctuations in the detector response, including expected pile-up and ground scatter effects. Fundamental to this work is the understanding that 1) the underlying spectral shape varies as the measurement parameters change and 2) the statistical uncertainties associated with two spectra impact their level of similarity. While previous studies attribute some arbitrary discretization to the measurement parameters for the generation of their synthetic training data, this work introduces a principled methodology for efficient spectral-based discretization of a problem space. A signal-to-noise ratio (SNR) respective spectral comparison measure and a Gaussian Process Regression (GPR) model are used to predict the spectral similarity across a range of measurement parameters. This innovative approach effectively showcased its capability by dividing a problem space, ranging from 5 cm to 100 cm standoff distances and 5 μCi–100 μCi of 137 Cs, into three unique combinations of measurement parameters. The findings from this work will aid in creating more robust datasets, which incorporate many possible measurement scenarios, reduce the number of required experimental test set measurements, and possibly enable experimental training data collection for gamma-ray spectroscopy.

data science↗
DOE OSTI2023

Video frame prediction of microbial growth with a recurrent neural network

The recent explosion of interest and advances in machine learning technologies has opened the door to new analytical capabilities in microbiology. Using experimental data such as images or videos, machine learning, in particular deep learning with neural networks, can be harnessed to provide insights and predictions for microbial populations. This paper presents such an application in which a Recurrent Neural Network (RNN) was used to perform prediction of microbial growth for a population of two Pseudomonas aeruginosa mutants. The RNN was trained on videos that were acquired previously using fluorescence microscopy and microfluidics. Of the 20 frames that make up each video, 10 were used as inputs to the network which outputs a prediction for the next 10 frames of the video. The accuracy of the network was evaluated by comparing the predicted frames to the original frames, as well as population curves and the number and size of individual colonies extracted from these frames. Overall, the growth predictions are found to be accurate in metrics such as image comparison, colony size, and total population. Yet, limitations exist due to the scarcity of available and comparable data in the literature, indicating a need for more studies. Both the successes and challenges of our approach are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2024

Artificial Intelligence Workshop Report

The 4th NASA Science Mission Directorate (SMD) Artificial Intelligence (AI) Workshop, held during March 25-27, 2024, in Huntsville, AL, highlighted the significant potential of AI and machine learning (ML) in scientific research and processes. The workshop, supported by the NASA Office of Chief Science Data Officer (OCSDO), emphasized the critical role of foundation models (FMs) and large language models (LLMs) in advancing scientific disciplines. The event brought together domain scientists, computer scientists, AI experts, program managers, program scientists, and industry partners to address key challenges and explore opportunities in applying these advanced technologies.

Manil Maskey↗
DOE OSTI2023

Protein remote homology detection and structural alignment using deep learning

Exploiting sequence–structure–function relationships in biotechnology requires improved methods for aligning proteins that have low sequence similarity to previously annotated proteins. We develop two deep learning methods to address this gap, TM-Vec and DeepBLAST. TM-Vec allows searching for structure–structure similarities in large sequence databases. It is trained to accurately predict TM-scores as a metric of structural similarity directly from sequence pairs without the need for intermediate computation or solution of structures. Once structurally similar proteins have been identified, DeepBLAST can structurally align proteins using only sequence information by identifying structurally homologous regions between proteins. It outperforms traditional sequence alignment methods and performs similarly to structure-based alignment methods. We show the merits of TM-Vec and DeepBLAST on a variety of datasets, including better identification of remotely homologous proteins compared with state-of-the-art sequence alignment and structure prediction methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A data-driven framework for predicting machining stability: employing simulated data, operational modal analysis, and enhanced transfer learning

Chatter, a self-excited vibration phenomenon, presents a significant challenge in machining operations, particularly in high-speed milling, where it can degrade tool life, reduce material removal efficiency, and compromise workpiece quality. Addressing this challenge requires a reliable predictive model that can accommodate the complex dynamics of various machining scenarios. This study introduces a novel, data-driven approach to predicting machining stability, leveraging over 140,000 simulated datasets and employing advanced techniques such as operational modal analysis (OMA), enhanced transfer learning (TL), and receptance coupling substructure analysis (RCSA). By integrating these methodologies, the framework effectively classifies and predicts chatter across diverse operational modes, achieving robust and accurate outcomes. Our model utilizes a Random Forest (RF) classifier trained with the comprehensive dataset, which demonstrates substantial improvements in both predictive accuracy and robustness. Specifically, the RF model achieved an accuracy rate of 85%, an area under the curve (AUC) of 0.90, and an F1 score of 0.88, underscoring its capability to adapt to varying machining configurations. These results highlight the framework’s potential to enhance operational efficiency and machining quality by providing reliable chatter predictions across a broad range of machining parameters. In conclusion, this research thus offers a significant advancement in predictive maintenance for machining processes, enabling more stable and efficient manufacturing operations.

42 ENGINEERING↗
DOE OSTI2025

C-C Coupling Mechanism on Cu(100) A Molecular Dynamics Study at 298K

The electrochemical reduction of carbon dioxide (CO2) into valuable fuels such as C1 (syngas, methane) and C2 (ethylene, ethanol) products is a key strategy for achieving a carbon-neutral economy. Computational studies of C-C coupling, a critical step in CO2 reduction, are essential for designing more efficient catalysts. However, simulating these processes under realistic electrochemical conditions, including temperature and solvent effects, is computationally demanding. In this work, we develop a machine learning-based atomistic potential to study CO2 reduction on Cu(100) surfaces, accounting for temperature and explicit water solvent effects. We compute thermodynamic free energies of the possible C-C coupling pathways, CO*+CO*→OCCO*, CO*+CHO*→OCCHO*, CO*+COH*→OCCOH*, CHO*+COH*→OHCCOH*, COH*-COH*→HOCCOH*, and CHO*-CHO*→OHCCHO*. Our results quantify the thermodynamic tendencies of these reactions and reveal that, in addition to the well-established CO* + CO* → OCCO* pathway, CHO* is a critical intermediate in the formation of C2 products on Cu(100). Furthermore, we demonstrate that the machine learning approach offers a cost-efficient framework for studying CO2 reduction on diverse catalysts under realistic electrochemical conditions.

machine learning↗
DOE OSTI2020

DDxNet: a deep learning model for automatic interpretation of electronic health records, electrocardiograms and electroencephalograms

Effective patient care mandates rapid, yet accurate, diagnosis. With the abundance of non-invasive diagnostic measurements and electronic health records (EHR), manual interpretation for differential diagnosis has become time-consuming and challenging. This has led to wide-spread adoption of AI-powered tools, in pursuit of improving accuracy and efficiency of this process. While the unique challenges presented by each modality and clinical task demand customized tools, the cumbersome process of making problem-specific choices has triggered the critical need for a generic solution to enable rapid development of models in practice. In this spirit, we develop DDxNet, a deep architecture for time-varying clinical data, which we demonstrate to be well-suited for diagnostic tasks involving different modalities (ECG/EEG/EHR), required level of characterization (abnormality detection/phenotyping) and data fidelity (single-lead ECG/22-channel EEG). Using multiple benchmark problems, we show that DDxNet produces high-fidelity predictive models, and sometimes even provides significant performance gains over problem-specific solutions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

SSTDR and FDR Detection of Un-Energized and Energized Cable Anomalies Including Thermal Degradation Using Machine Learning

Historically, cables are initially qualified for nuclear power plant use for 40 years. As plants extend their operating license to 60 and 80 years, continued use of these cables must shift to a performance-based approach since it is cost prohibitive to completely replace cables that are likely still capable of performing their design function. A variety of cable tests are available and are commonly applied during outages when the cables can be taken out of service. Frequency domain reflectometry (FDR) is one of these test methods that is being more broadly accepted and used because it not only detects anomalies along the cable with a low-voltage signal that does not stress the cable insulation, but the technique also locates the anomalies. This supports follow-up local inspection and local repair or partial replacement of a damaged cable segment. Currently, FDR testing is only applied to cables that are taken out of service since the test instrument would be damaged by operational voltages. A related technology that has found some acceptance in the aircraft and rail industry is spread spectrum time domain reflectometry (SSTDR). This technology has been implemented with a custom commercial instrument by LiveWire Innovation that is designed to operate on live cables up to 1000 volts and with a bandwidth of 48 MHz. Initial evaluation by the Pacific Northwest National Laboratory (PNNL) of the Live Wire system indicated that a broader bandwidth (BW) SSTDR may be better for many kinds of flaws. This led PNNL to develop an SSTDR laboratory instrument suitable for tests up to 500 MHz bandwidth. Testing on energized cables is also desirable for online monitoring systems so an inductive clamshell coupler was developed that allows energized cables to be tested up to at least 5 kV and likely higher voltage levels. Dielectric spectroscopy and tan delta testing plus various laboratory destructive tests were included in this data acquisition campaign directed to feed a machine learning (ML) study. With these kinds of developments, online energized cable tests may be possible with industrial adoption of such hardware advances but it will be completely impractical to have highly skilled data analysts continually examine these complex signals for indications of damage or compromised conditions. If online testing is to be implemented in new test hardware, it must be accompanied by software that can interpret the signals and alert plant operators of changing or degraded conditions. The thermally aged, shielded cable investigated here was separately treated for ML analysis. Visual analysis of electrical data showed generally increasing peaks where the cable entered and exited the oven. These peaks were not exactly aligned with expected locations, but these differences were attributed to velocity of propagation calibration errors. Only supervised ML was applied to the thermally aged data as this data was only available shortly before the committed publication date of this report. The supervised ML was structured to divide the 0 to 70-day responses as ‘normal’ from 0 to 35 days or ‘anomalous’ from 36 to 70 days, based on cable tensile elongation at break (EAB) insulation characterization. Using 80% of the data for training and 20% for testing, the supervised ML predicted normal versus anomalous was 70% accurate. Important conclusions include: • Accuracy to predict the presence of cable damage is improved from the 2023 effort by more training data. Weighted accuracies for comparisons among the instruments ranged from 67 to 89 % for unsupervised ML and 71 to 99% for supervised ML. • Based on the synthetic data tests, the unsupervised models are more generalizable to unseen anomalies. The Multi-Layer Perceptron classifier (MLP) model reported as high as 99.7% accuracy on the test data, but this dropped to 58.3% when tested on the synthetic data. In contrast, the unsupervised Pointwise model only achieved 89.7% accuracy on the experimental data but reported 78.3% accuracy on the synthetic data. • The best anomaly indicators are higher frequency (400 MHz BW) FDR data. Other tests may be interesting but for this study, this was the best predicter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Machine‐Learning Spectral Indicators of Topology

Abstract Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental determination of materials’ topology often poses significant technical challenges. X‐ray absorption spectroscopy (XAS) is a widely used materials characterization technique sensitive to atoms’ local symmetry and chemical bonding, which are intimately linked to band topology by the theory of topological quantum chemistry (TQC). Moreover, as a local structural probe, XAS is known to have high quantitative agreement between experiment and calculation, suggesting that insights from computational spectra can effectively inform experiments. In this work, computed X‐ray absorption near‐edge structure (XANES) spectra of more than 10 000 inorganic materials to train a neural network (NN) classifier that predicts topological class directly from XANES signatures, achieving F 1 scores of 89% and 93% for topological and trivial classes, respectively is leveraged. Given the simplicity of the XAS setup and its compatibility with multimodal sample environments, the proposed machine‐learning‐augmented XAS topological indicator has the potential to discover broader categories of topological materials, such as non‐cleavable compounds and amorphous materials, and may further inform field‐driven phenomena in situ, such as magnetic field‐driven topological phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

FlowDash Geothermal Energy Enhancer: Where is Next Geothermal Resource? Machine Learning + Multiple Datasets => Geothermal Exploration Indication?

This is the presentation delivered at the 2025 GEODE Datathon competition. GEODE is a consortium of experts that addresses technology and knowledge gaps in geothermal energy, leveraging technology and best practices from the oil and gas industry. NETL team was awarded the 1st place in the engineering track. 2025 GEODE Datathon had a total of 42 teams from top universities and several major industrial companies. This awarded work is founded on a robust idea and innovative approach that uses machine learning coupled to multiple datasets to visualize geothermal “sweet” spots/indications in Great Basin based on the data provided from the GEODE Datathon. The use case also leveraged other datasets and demonstrated insightful and valuable indications for geothermal exploration.

Geothermal energy, Machine learning, Multiple Data↗
NASA NTRS2022

Supporting Responsible Machine Learning in Heliophysics

Over the last decade, Heliophysics researchers have increasingly adopted a variety of machine learning methods such as artificial neural networks, decision trees, and clustering algorithms into their workflow. Adoption of these advanced data science methods had quickly outpaced institutional response, but many professional organizations such as the European Commission, the National Aeronautics and Space Administration (NASA), and the American Geophysical Union have now issued (or will soon issue) standards for artificial intelligence and machine learning that will impact scientific research. These standards add further (necessary) burdens on the individual researcher who must now prepare the public release of data and code in addition to traditional paper writing. Support for these is not reflected in the current state of institutional support, community practices, or governance systems. We examine here some of these principles and how our institutions and community can promote their successful adoption within the Heliophysics discipline.

Machine learning↗
DOE OSTI2021

Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

Abstract The majority of computational catalyst design focuses on the screening of material components and alloy composition to optimize selectivity and activity for a given reaction. However, predicting the metastability of the alloy catalyst surface at realistic operating conditions requires an extensive sampling of possible surface reconstructions and their associated kinetic pathways. We present CatGym, a deep reinforcement learning (DRL) environment for predicting the thermal surface reconstruction pathways and their associated kinetic barriers in crystalline solids under reaction conditions. The DRL agent iteratively changes the positions of atoms in the near-surface region to generate kinetic pathways to accessible local minima involving changes in the surface compositions. We showcase our agent by predicting the surface reconstruction pathways of a ternary Ni 3 Pd 3 Au 2 (111) alloy catalyst. Our results show that the DRL agent can not only explore more diverse surface compositions than the conventional minima hopping method, but also generate the kinetic surface reconstruction pathways. We further demonstrate that the kinetic pathway to a global minimum energy surface composition and its associated transition state predicted by our agent is in good agreement with the minimum energy path predicted by nudged elastic band calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preparing for the next pandemic via transfer learning from existing diseases with hierarchical multi-modal BERT: a study on COVID-19 outcome prediction

Abstract Developing prediction models for emerging infectious diseases from relatively small numbers of cases is a critical need for improving pandemic preparedness. Using COVID-19 as an exemplar, we propose a transfer learning methodology for developing predictive models from multi-modal electronic healthcare records by leveraging information from more prevalent diseases with shared clinical characteristics. Our novel hierarchical, multi-modal model ( $${\textsc {TransMED}}$$ T R A N S MED ) integrates baseline risk factors from the natural language processing of clinical notes at admission, time-series measurements of biomarkers obtained from laboratory tests, and discrete diagnostic, procedure and drug codes. We demonstrate the alignment of $${\textsc {TransMED}}$$ T R A N S MED ’s predictions with well-established clinical knowledge about COVID-19 through univariate and multivariate risk factor driven sub-cohort analysis. $${\textsc {TransMED}}$$ T R A N S MED ’s superior performance over state-of-the-art methods shows that leveraging patient data across modalities and transferring prior knowledge from similar disorders is critical for accurate prediction of patient outcomes, and this approach may serve as an important tool in the early response to future pandemics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Machine Learning Algorithms for Automated NIF Capsule Mandrel Selection

Small shells, approximately 2 mm in diameter, made from Poly(α-methylstyrene) (PAMS) are used as mandrels in the production of glow discharge polymer capsules located at the center of inertial confinement fusion experiments. The visual inspection process of microscope images of these shell mandrels, including detection of micron-sized defects on the shell surface as well as the handling and sorting, is a very labor-intensive, repetitive, and highly subjective process that stands to benefit greatly from automation. As part of an effort to decrease the number of labor hours spent in capsule handling, inspection, and metrology, the development of robotic systems was presented in a paper by Carlson et al., “Automation in Target Fabrication” [Fusion Sci. Technol., Vol. 70, p. 274 (2016)]. The current work expands the automated image acquisition systems developed previously and adds the use of convolutional neural networks to select capsules best suited for use in the downstream production process. Through the use of these machine learning algorithms, the selection process becomes robust, repeatable, and operator independent. Finally, as an added benefit the system developed as part of this work is able to provide defect statistics on entire shell batches and feed this information upstream to the production team.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Self-Supervised Cloud Classification

Abstract Low-level marine clouds play a pivotal role in Earth’s weather and climate through their interactions with radiation, heat and moisture transport, and the hydrological cycle. These interactions depend on a range of dynamical and microphysical processes that result in a broad diversity of cloud types and spatial structures, and a comprehensive understanding of cloud morphology is critical for continued improvement of our atmospheric modeling and prediction capabilities moving forward. Deep learning has recently accelerated our ability to study clouds using satellite remote sensing, and machine learning classifiers have enabled detailed studies of cloud morphology. A major limitation of deep learning approaches to this problem, however, is the large number of hand-labeled samples that are required for training. This work applies a recently developed self-supervised learning scheme to train a deep convolutional neural network (CNN) to map marine cloud imagery to vector embeddings that capture information about mesoscale cloud morphology and can be used for satellite image classification. The model is evaluated against existing cloud classification datasets and several use cases are demonstrated, including training cloud classifiers with very few labeled samples, interrogation of the CNN’s learned internal feature representations, cross-instrument application, and resilience against sensor calibration drift and changing scene brightness. The self-supervised approach learns meaningful internal representations of cloud structures and achieves comparable classification accuracy to supervised deep learning methods without the expense of creating large hand-annotated training datasets. Significance Statement Marine clouds heavily influence Earth’s weather and climate, and improved understanding of marine clouds is required to improve our atmospheric modeling capabilities and physical understanding of the atmosphere. Recently, deep learning has emerged as a powerful research tool that can be used to identify and study specific marine cloud types in the vast number of images collected by Earth-observing satellites. While powerful, these approaches require hand-labeling of training data, which is prohibitively time intensive. This study evaluates a recently developed self-supervised deep learning method that does not require human-labeled training data for processing images of clouds. We show that the trained algorithm performs competitively with algorithms trained on hand-labeled data for image classification tasks. We also discuss potential downstream uses and demonstrate some exciting features of the approach including application to multiple satellite instruments, resilience against changing image brightness, and its learned internal representations of cloud types. The self-supervised technique removes one of the major hurdles for applying deep learning to very large atmospheric datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Active and machine learning-based approaches to rapidly enhance microbial chemical production

In order to make renewable fuels and chemicals from microbes, new methods are required to engineer microbes more intelligently. Computational approaches, to engineer strains for enhanced chemical production typically rely on detailed mechanistic models (e.g., kinetic/stoichiometric models of metabolism)—requiring many experimental datasets for their parameterization—while experimental methods may require screening large mutant libraries to explore the design space for the few mutants with desired behaviors. To address these limitations, we developed an active and machine learning approach (ActiveOpt) to intelligently guide experiments to arrive at an optimal phenotype with minimal measured datasets. In this study, ActiveOpt was applied to two separate case studies to evaluate its potential to increase valine yields and neurosporene productivity in Escherichia coli. In both the cases, ActiveOpt identified the best performing strain in fewer experiments than the case studies used. This work demonstrates that machine and active learning approaches have the potential to greatly facilitate metabolic engineering efforts to rapidly achieve its objectives.

60 APPLIED LIFE SCIENCES↗