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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Coupling flux balance analysis with reactive transport modeling through machine learning for rapid and stable simulation of microbial metabolic switching

Integrating genome-scale metabolic networks with reactive transport models (RTMs) provides a detailed description of the dynamic changes in microbial growth and metabolism. Despite promising demonstrations in the past, computational inefficiency has been pointed out as a critical issue to overcome because it requires repeated application of linear programming (LP) to obtain flux balance analysis (FBA) solutions in every time step and spatial grid. To address this challenge, we propose a new simulation method where we train and validate artificial neural networks (ANNs) using randomly sampled FBA solutions and incorporate the resulting surrogate FBA model (represented as algebraic equations) into RTMs as source/sink terms. We demonstrate the efficiency of our method via a case study of Shewanella oneidensis MR-1. During aerobic growth on lactate, S. oneidensis produces metabolic byproducts (such as pyruvate and acetate), which are subsequently consumed as alternative carbon sources when the preferred nutrients are depleted. To effectively simulate these complex dynamics, we used a cybernetic approach that models metabolic switches as the outcome of dynamic competition among multiple growth options. In both zero-dimensional batch and one-dimensional column configurations, the ANN-based surrogate models achieved substantial reduction of computational time by several orders of magnitude compared to the original LP-based FBA models. Moreover, the ANN models produced robust solutions without any special measures to prevent numerical instability. These developments significantly promote our ability to utilize genome-scale networks in complex, multi-physics, and multi-dimensional ecosystem modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Data Assimilation with Machine Learning Surrogate Models: A Case Study with FourCastNet

Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate the Fourier Forecasting Neural Network (FourCastNet), a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 global reanalysis data from the European Centre for Medium-Range Weather Forecasts (ECMWF). Here, our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.

Data assimilation↗
NASA NTRSDate not supplied

Combining Earth System Modeling and Machine Learning to Investigate Volcanic Sulfate Deposition in Polar Ice Cores

Volcanic eruptions emit large amounts of sulfur dioxide (SO2), water, and other chemicals into the atmosphere, both in the troposphere and the stratosphere. Most of the SO2 is converted to sulfate aerosol, which is eventually deposited following long-range transport. The deposits from large eruptions are potentially detectable in ice cores, but there are many cases in which sulfate layers have not been linked to their source volcanoes. As volcanoes can act as significant shocks to the global climate system, we are interested in locating these eruptions in order to increase understanding of the volcanic record. To narrow down the search, we performed 140 simulations of volcanic eruptions using the GISS ModelE Earth system model. We varied the latitude, longitude, Julian day, plume top, plume bottom, and injected SO2 and H2O amounts using a Latin hypercube sampling approach, and analyzed correlations between these parameters and sulfate depositions at ice core sites in Antarctica and Greenland. Using machine learning and parameter estimation, we generated probability distributions and maximum likelihood estimates for the parameters given sulfate deposition data, which can predict latitude with some skill. We find that the volcano latitude and SO2 content are best correlated with sulfate depositions at each pole, while longitude, Julian day, and H2O have small or insignificant effects. Plume altitude and thickness are important because they determine how much of the SO2 is injected into the stratosphere, which has implications for sulfur transport and lifetimes.

Earth system models↗
NASA NTRSDate not supplied

A Machine Learning Approach to Predict Martensitic Transition Temperatures for Shape Memory Alloys

Shape memory alloys (SMAs) are a unique class of materials with several remarkable properties including shape recovery, superelasticity, etc. Especially important for many NASA applications is the ability to tune the martensitic phase transition temperature by varying the alloy composition. Nickel-titanium (NiTi) based alloys are the most widely studied of this class, with compositions involving ternary, quaternary, or higher additions being considered. Over the past several years, a significant database of SMA properties has been assembled by NASA researchers. Such a database is ideal for data science-based approaches including machine learning. We present results from a developed machine learning model capable of accurately predicting the transition temperature of SMAs across a wide range of compositions. Our model has the added benefit of interpretability and even provides confidence intervals for our predictions. This model will make rapid screening and design of new SMA materials possible. Predictions from the machine learning model can be validated by empirical and/or atomistic scale modeling.

Shreyas Honrao↗
DOE OSTI2025

Improving vertical detail in simulated temperature and humidity data using machine learning

Atmospheric models used for weather forecasting and climate predictions discretise the atmosphere onto a vertical grid. There are however atmospheric phenomena that occur on scales smaller than the thickness of those model layers. The formation of low-level clouds due to temperature inversions is an example. This leads to atmospheric models underestimating, or even missing, these clouds and their radiative effects. Using radiosonde observations as training data, a machine learning model is used to improve the vertical detail of modelled profiles of temperature and specific humidity. In addition, a physics-informed machine learning model is developed and compared to the traditional approach; showing improvements in the cloud fraction profiles calculated from its predictions. The vertically enhanced profiles also improve the representation of layers of convective inhibition and anomalous refractivity gradients. This work facilitates targeted improvements to the representation of certain atmospheric processes without the burden of increased memory and computational cost from increasing vertical resolution throughout the whole model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Data Assimilation with Machine Learning Surrogate Models: A Case Study with FourCastNet

Modern data-driven surrogate models for weather forecasting provide accurate short-term predictions but inaccurate and nonphysical long-term forecasts. This paper investigates online weather prediction using machine learning surrogates supplemented with partial and noisy observations. We empirically demonstrate and theoretically justify that, despite the long-time instability of the surrogates and the sparsity of the observations, filtering estimates can remain accurate in the long-time horizon. As a case study, we integrate FourCastNet, a weather surrogate model, within a variational data assimilation framework using partial, noisy ERA5 data. Our results show that filtering estimates remain accurate over a year-long assimilation window and provide effective initial conditions for forecasting tasks, including extreme event prediction.

Adrian, Melissa [Univ. of Chicago, IL (United Stat↗
NASA NTRS2019

Machine Learning Prototype App For Recognition of Fruits

As the incidence of obesity and associated negative health consequences is rising, it becomes crucial to monitor the dietary choices of individuals. Unfortunately, traditional methods to collect this information involve collecting food frequency questionnaires from individuals using paper. Electronic food trackers have been developed to collect food data, but they require participants to manually label and describe the content of their meals, and which may be difficult for researchers to interpret in a standardized fashion. Machine learning, however, provides an easy and efficient method for both participants and researchers to label food items with standardized descriptions. This project aims to create a prototype phone application that can identify and label photos of apples. This is done by making a machine learning model through Turicreate, a python module, which is then implemented into an iOS app through Xcode and Swift. The modules used in Swift include CoreML and AVFoundation. This machine learning application will be incorporated with a MealLogger phone app that is also under development. The MealLogger app will be used to keep track of participants' calorie intake and other personal details throughout the sleep study. The machine learning model will present several potential identities of the foods found in the photo, and the user will only need to select the correct option. This will be a user-friendly method for participants to easily log their food consumption without the hard work of manually inputting each and every description. Some limitations to this project include the wide variety of food, including those within different cultures. To deal with this, the model will include the most generic food categories, which the participant may select, and produce a drop-down menu of more specific dishes under that specified category, with the option of self-input. Additional questionnaires may be implemented according to the food type selected This will allow the process to be quick and easy, but also specific for the purpose of analysis. The release of the application will require a much longer process, but the machine learning prototype presents a first step toward an application that may change data analysis for researchers interested in collecting food intake from individuals living in the real world.

Food tracker↗
DOE OSTI2025

Discovering nuclear models from symbolic machine learning

Numerous phenomenological nuclear models have been proposed to describe specific observables within different regions of the nuclear chart. However, developing a unified model that describes the complex behavior of all nuclei remains an open challenge. Here, we explore whether symbolic Machine Learning (ML) can rediscover traditional nuclear physics models or identify alternatives with improved simplicity, fidelity, and predictive power. To address this challenge, we developed a Multi-objective Iterated Symbolic Regression approach that handles symbolic regressions over multiple target observables, accounts for experimental uncertainties and is robust against high-dimensional problems. As a proof of principle, we applied this method to describe the nuclear binding energies and charge radii of light and medium mass nuclei. Our approach identified simple analytical relationships based on the number of protons and neutrons, providing interpretable models with precision comparable to state-of-the-art nuclear models. Additionally, we integrated this ML-discovered model with an existing complementary model to estimate the limits of nuclear stability. These results highlight the potential of symbolic ML to develop accurate nuclear models and guide our description of complex many-body problems.

Nuclear structure↗
DOE OSTI2024

Machine learning mathematical models for incidence estimation during pandemics

Accurate estimates of the incidence of infectious diseases are key for the control of epidemics. However, healthcare systems are often unable to test the population exhaustively, especially when asymptomatic and paucisymptomatic cases are widespread; this leads to significant and systematic under-reporting of the real incidence. Here, we propose a machine learning approach to estimate the incidence of a pandemic in real-time, using reported cases and the overall test rate. In particular, we use Bayesian symbolic regression to automatically learn the closed-form mathematical models that most parsimoniously describe incidence. We develop and validate our models using COVID-19 incidence values for nine different countries, confirming their ability to accurately predict daily incidence. Remarkably, despite the differences in epidemic trajectories and dynamics across countries, we find that a single model for all countries offers a more parsimonious description and is more predictive of actual incidence compared to separate models for each country. Our results show the potential to accurately model incidence in real-time using closed-form mathematical models, providing a valuable tool for public health decision-makers.

Fajardo-Fontiveros, Oscar (ORCID:0000000207058972)↗
DOE OSTI2026

Battery Life Prediction Using Reduced-Order Physics Models and Machine Learning (CRADA Final Report)

Phase 1 (Original CRADA, plus no-cost extension modifications #1-3, 6/1/2017 to 3/13/2021): The Australian Department of Defence (AUDoD) is performing accelerated aging tests of Li-ion batteries to benchmark their reliability and degradation characteristics. Using its previously developed battery lifetime predictive model framework, the National Laboratory of the Rockies (NLR) will develop analytical models based the AUDoD data to predict lifetime of the multiple Li-ion battery chemistries under real-world use scenarios of interest to AUDoD. The NLR model is based on physical degradation mechanisms encountered by Li-ion batteries and has been previously validated. Phase 2 (CRADA modification #4, plus no-cost extension modification #5, 2/22/2021 to 3/30/2025): Train and support Australian Department of Defence personnel to use NLR software for model-based estimation of Li-ion battery lifetime using accelerated battery aging data collected by the Australian Department of Defence. Under separate DOE funding from 2019 to 2021, NLR enhanced its battery life-prediction software using machine learning algorithms to automate portions of the model-fitting process, requiring significantly less labor and expert judgment and also adding uncertainty quantification, increasing statistical rigor. Under Phase 2, NLR will customize NLR Software and provide it to AuDoD. NLR will enhance its NLR Model to capture aging modes of AuDoD's multi-cell modules, including cell-balancing effects. NLR will develop example single-cell and multi-cell models based on one AuDoD battery aging dataset. NLR will train AuDoD personnel on NLR Software. By the conclusion of the project, NLR will have provided AuDoD the training materials, a user manual and software needed to perform their own analysis of additional and/or future battery aging datasets.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Hls4ml Synthesis Testing

HLS4ml (high level synthesis for machine learning) Is a Python package used to translate commonly used open-source machine learning models into HLS. This is useful in machine learning applications on FPGAs. Machine learning algorithms are only as fast as the hardware that they are used on, and some applications require high speed without sacrificing accuracy. In these situations, an FPGA is a good choice since it is faster than a CPU or a GPU, but programming an FPGA is difficult. This is where HLS4ml can be used to simplify the process, as a well-known learning model can be converted to HLS and more easily deployed onto an FPGA. There are many use cases for a machine learning algorithm running on an FPGA. For example, detectors in a particle accelerator cannot keep every event that they detect, and so a computer must decide which events to keep and which to discard. Using an FPGA with a machine learning algorithm would be a good way to keep as many events as possible.

Swanson, Caiden↗
DOE OSTI2024

hls4ml

hls4ml (high level synthesis for machine learning) Is a Python package used to translate commonly used open-source machine learning models into HLS. This is useful in machine learning applications on FPGAs. Machine learning algorithms are only as fast as the hardware that they are used on, and some applications require high speed without sacrificing accuracy. In these situations, an FPGA is a good choice since it is faster than a CPU or a GPU, but programming an FPGA is difficult. This is where hls4ml can be used to simplify the process, as a well-known learning model can be converted to HLS and more easily deployed onto an FPGA. There are many use cases for a machine learning algorithm running on an FPGA. For example, detectors in a particle accelerator cannot keep every event that they detect, and so a computer must decide which events to keep and which to discard. Using an FPGA with a machine learning algorithm would be a good way to keep as many events as possible.

Swanson, Caiden↗
DOE OSTI2024

FEW questions, many answers: using machine learning to assess how students connect food–energy–water (FEW) concepts

There is growing support and interest in postsecondary interdisciplinary environmental education which integrate concepts and disciplines in addition to providing varied perspectives. There is a need to assess student learning in these programs as well as rigorous evaluation of educational practices, especially of complex synthesis concepts. This work tests a text classification machine learning model as a tool to assess student systems thinking capabilities using two questions anchored by the Food-Energy-Water (FEW) Nexus phenomena by answering two questions (1) Can machine learning models be used to identify instructor-determined important concepts in student responses? (2) What do college students know about the interconnections between food, energy and water, and how have students assimilated systems thinking into their constructed responses about FEW? Reported here are a broad range of model performances across 26 text classification models associated with two different assessment items, with model accuracy ranging from 0.755 to 0.992. Expert-like responses were infrequent in our dataset compared to responses providing simpler, incomplete explanations of the systems presented in the question. For those students moving from describing individual effects to multiple effects, their reasoning about the mechanism behind the system indicates advanced systems thinking ability. Specifically, students exhibit higher expertise for explaining changing water usage than discussing tradeoffs for such changing usage. This research represents one of the first attempts to assess the links between foundational, discipline-specific concepts and systems thinking ability. These text classification approaches to scoring student FEW Nexus Constructed Responses (CR) indicate how these approaches can be used, in addition to several future research priorities for interdisciplinary, practice-based education research. Development of further complex question items using machine learning would allow evaluation of the relationship between foundational concept understanding and integration of those concepts as well as more nuanced understanding of student comprehension of complex interdisciplinary concepts.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
NASA NTRSDate not supplied

Enhancing Air Quality Applications in the Hindu Kush-Himalayan Region Using Satellite, Model, and Machine Learning Techniques

Air pollution in the Hindu Kush Himalayan (HKH) region of South Asia is a severe issue, as increases in emissions over the past two decades have degraded air quality (AQ) across the region, which poses major threats to human health, the ecosystem, climate, and agriculture. A diversity of anthropogenic and natural emission sources including transportation, power plants, industries, open biomass burning of crop residue, forest fires, cooking and heating fires, and dust storms contribute to unhealthy AQ and transboundary pollution issues in the region. Further complicating matters is the importance of meteorology and terrain on AQ, especially in the Kathmandu Valley where extreme haze episodes frequently develop from the atmospherically stable weather conditions during the winter monsoon. This study uses state-of-the-art satellite observations and modeling capabilities in conjunction with machine learning techniques to develop a comprehensive toolkit for enhancing AQ monitoring and forecasting in HKH. The toolkit incorporates new generation satellite observations from the TROPOspheric Monitoring Instrument (TROPOMI), Geostationary Environment Monitoring Spectrometer (GEMS), and Advanced Meteorological Imager (AMI), which provide unprecedented resolution on aerosols and trace gases, including nitrogen dioxide, formaldehyde, sulfur dioxide, carbon monoxide, and ozone, and aerosol optical depth. Value-added products, such as level 4 PM2.5 products, are developed from the suite of satellite observations to further improve AQ monitoring capabilities in the region. The satellite products are also used to assimilate a high-resolution chemical transport model tailored for the HKH region, which is providing daily, 54-hour AQ forecasts with horizontal grid spacings of 12- and 4-km. This presentation will provide an overview of the suite of satellite- and model-based products in the AQ toolkit and application and performance of the toolkit for AQ monitoring and forecasting in HKH.

Forecasting↗
NASA NTRSDate not supplied

Enhancing Air Quality Applications in the Hindu Kush-Himalayan Region Using Satellite, Model, and Machine Learning Techniques

Air pollution in the Hindu Kush Himalayan (HKH) region of South Asia is a severe issue, as increases in emissions over the past two decades have degraded air quality (AQ) across the region, which poses major threats to human health, the ecosystem, climate, and agriculture. A diversity of anthropogenic and natural emission sources including transportation, power plants, industries, open biomass burning of crop residue, forest fires, cooking and heating fires, and dust storms contribute to unhealthy AQ and transboundary pollution issues in the region. Further complicating matters is the importance of meteorology and terrain on AQ, especially in the Kathmandu Valley where extreme haze episodes frequently develop from the atmospherically stable weather conditions during the winter monsoon. This study uses state-of-the-art satellite observations and modeling capabilities in conjunction with machine learning techniques to develop a comprehensive toolkit for enhancing AQ monitoring and forecasting in HKH. The toolkit incorporates new generation satellite observations from the TROPOspheric Monitoring Instrument (TROPOMI), Geostationary Environment Monitoring Spectrometer (GEMS), and Advanced Meteorological Imager (AMI), which provide unprecedented resolution on aerosols and trace gases, including nitrogen dioxide (NO 2 ), formaldehyde (CH2O), sulfur dioxide (SO 2 ), carbon monoxide (CO), and ozone (O 3 ), and aerosol optical depth (AOD). Value-added products [e.g., Particulate matter with diameters less than 2.5 micrometers (PM2.5)] are developed from the suite of satellite observations to further improve AQ monitoring capabilities in the region. The satellite products are also used to assimilate a high-resolution chemical transport model tailored for the HKH region, which is providing daily, 54-hour AQ forecasts with horizontal grid spacings of 12- and 4-km. This presentation will provide an overview of the suite of satellite- and model-based products in the AQ toolkit and application and performance of the toolkit for AQ monitoring and forecasting in HKH.

Air Quality↗
DOE OSTI2025

Integrating Crack Detection and Pipe Shape Optimization for Enhanced Sewage System Durability

Crack detection in underground reinforced concrete pipes has been essential in determining the state of stormwater infrastructure. Detection models have been implemented for detecting cracks and other defects in pipes using CCTV footage for stormwater drainage systems. In addition, Finite element models have been used to determine optimum shapes and pipe thickness for different boundary conditions such as header pipes in power plants. The concept of shape optimization emerges as a crucial factor in power plant design and operation, with the potential to maximize performance while minimizing the use of materials. Shape optimization not only enhances efficiency but also contributes to reducing the environmental footprint. This paper discusses the integration of both topics by using the cracks detected in underground pipes as boundary conditions for shape optimization of the pipes. A machine learning model has been developed which uses limited data for training and outlines the location of detected cracks. A shape optimization methodology is proposed in which ANSYS modules are used to analyze fluid flow and then optimize the shape of the pipe. The crack detection model developed has been applied to a crack detected in lab setting and machine learning model used has an accuracy of 98% using a random forest algorithm.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗