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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

DELTA: An Open-Source Framework to Simplify Machine Learning with Satellite Imagery

DELTA (Deep Earth Learning, Tools, and Analysis) is an open-source framework developed at NASA to simplify running and training machine learning (ML) models on satellite imagery. Users new to machine learning can run existing ML models on satellite imagery with minimal setup and configuration. For experienced ML users, DELTA helps simplify data engineering, preprocessing steps, and reduces the need for boilerplate code that needs written to make satellite imagery datasets palatable for machine learning. This lets data scientists focus on model development while DELTA handles the imagery manipulation. This presentation will demonstrate DELTA’s functionality and share some examples from an active project using it for flood mapping using imagery from multiple satellite sources.

deep learning↗
NASA NTRS2021

Simons Observatory HoloSim-ML: Machine Learning Applied to the Efficient Analysis of Radio Holography Measurements of Complex Optical Systems

Near-field radio holography is a common method for measuring and aligning mirror surfaces for millimeter andsub-millimeter telescopes. In instruments with more than a single mirror, degeneracies arise in the holographymeasurement, requiring multiple measurements and new fitting methods. We present HoloSim-ML, a Pythoncode for beam simulation and analysis of radio holography data from complex optical systems. This code usesmachine learning to efficiently determine the position of hundreds of mirror adjusters on multiple mirrors with fewmicrometer accuracy. We apply this approach to the example of the Simons Observatory 6 m telescope.

Grace E Chesmore↗
NASA NTRSDate not supplied

Analyzing Natural Language Context in Human-Machine Teaming using Supervised Machine Learning

Building a foundation for trustworthiness and trust verification in multi-asset teaming is the research challenge of Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR). The Design Reference Mission (DRM) for ATTRACTOR is a search and rescue mission objective governed by a multi-member team consisting of human and machine operators. A crucial component to the effort is the communication between humans and autonomous agents throughout both planning and execution stages of the mission. Intuitive communication methods and modalities are posited as critical enablers for certifying trust and trustworthiness. This paper reports on the data collection and analysis conducted in support of the Human Informed Natural-language GANs Evaluation (HINGE)project to attain explainable and trusted communication between human-machine assets. Two identically curated image description datasets were acquired for HINGE, both consisting of two unique input modalities (typed vs. verbal) and retrieved in two distinct contexts (general vs. specific). The gathered datasets were assessed and compared using Parts-of-Speech (POS)features, sentence similarity metrics, and linguistic analysis. Then, the datasets were modeled and tested separately and in combination with one another using machine learning algorithms. The comparison and testing results reveal a superior dataset, by which a preferred context and input is understood, for generating image representations of missing persons using a Generative Adversarial Network (GAN).

Bryan A Barrows↗
DOE OSTI2025

Open Specy 1.0: Automated (Hyper)spectroscopy for Microplastics

Microplastic spectral analysis is one of the most time-consuming processes in studying microplastic pollution, often requiring days per sample. Researchers are transitioning to automated batch and hyperspectral image analysis techniques to enhance efficiency. Open Specy, initially aimed at manual single-spectrum analysis, has now integrated automated methods. This updated version, Open Specy 1.0, introduces several new features, including two algorithms for automated processing (smoothing and particle compression), an extensive library containing over 40,000 open-source Raman and FTIR spectra, and two machine learning classifiers (logistic regression and k medoids) developed from this library. Furthermore, it includes a revamped user interface, an R package, and a benchmark data set for testing future advancements in automated techniques. Researchers evaluated various configurations for hyperspectral smoothing, particle identification, compression, and splitting, to achieve combined recovery rates between 50 and 150% particle counts, identities, and sizes with a coefficient of variation (CV) of less than 40% (the accredited standard). Mean absorbance times the standard deviation provided a consistent particle identification. Hyperspectral smoothing led to a 96% combined recovery rate and reduced variability (CV = 38%) compared to the 86% recovery (CV = 83%) of nonsmoothed controls. Additionally, compressing spectra for particles was significantly faster (>3x) and showed similar accuracy but with reduced variability than processing each pixel individually. Key challenges persist in automating spectral analysis, particularly in refining particle splitting algorithms, and improving identification routines to minimize false positives and negatives. In conclusion, new methods in sample preparation for better stabilization and dispersion of particles could overcome some of these issues.

13 HYDRO ENERGY↗
DOE OSTI2024

Increasing the Reproducibility and Replicability of Supervised AI/ML in the Earth Systems Science by Leveraging Social Science Methods

Artificial intelligence (AI) and machine learning (ML) pose a challenge for achieving science that is both reproducible and replicable. The challenge is compounded in supervised models that depend on manually labeled training data, as they introduce additional decision-making and processes that require thorough documentation and reporting. We address these limitations by providing an approach to hand labeling training data for supervised ML that integrates quantitative content analysis (QCA)—a method from social science research. The QCA approach provides a rigorous and well-documented hand labeling procedure to improve the replicability and reproducibility of supervised ML applications in Earth systems science (ESS), as well as the ability to evaluate them. Specifically, the approach requires (a) the articulation and documentation of the exact decision-making process used for assigning hand labels in a “codebook” and (b) an empirical evaluation of the reliability” of the hand labelers. In this paper, we outline the contributions of QCA to the field, along with an overview of the general approach. We then provide a case study to further demonstrate how this framework has and can be applied when developing supervised ML models for applications in ESS. With this approach, we provide an actionable path forward for addressing ethical considerations and goals outlined by recent AGU work on ML ethics in ESS.

58 GEOSCIENCES↗
DOE OSTI2024

Machine learning in materials research: Developments over the last decade and challenges for the future

The number of studies that apply machine learning (ML) to materials science has been growing at a rate of approximately 1.67 times per year over the past decade. In this review, I examine this growth in various contexts. First, I present an analysis of the most commonly used tools (software, databases, materials science methods, and ML methods) used within papers that apply ML to materials science. The analysis demonstrates that despite the growth of deep learning techniques, the use of classical machine learning is still dominant as a whole. It also demonstrates how new research can effectively build upon past research, particular in the domain of ML models trained on density functional theory calculation data. Next, I present the progression of best scores as a function of time on the matbench materials science benchmark for formation enthalpy prediction. In particular, a dramatic improvement of 7 times reduction in error is obtained when progressing from feature-based methods that use conventional ML (random forest, support vector regression, etc.) to the use of graph neural network techniques. Finally, I provide views on future challenges and opportunities, focusing on data size and complexity, extrapolation, interpretation, access, and relevance.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

DELTA: An Open-Source Framework to Simplify Deep Learning with Satellite Imagery

DELTA (Deep Earth Learning, Tools, and Analysis) is an open-source framework developed at NASA for deep learning on satellite imagery based on tensorflow. It helps simplify data engineering and preprocessing steps and reduces the need for a lot of the boilerplate code that needs written to make datasets palatable for machine learning. This lets data scientists focus on model development while DELTA handles the grunt work. This presentation will demonstrate DELTA’s functionality and share some examples from an active project using it for flood mapping.

Michael von Pohle↗
DOE OSTI2025

I/O in Machine Learning Applications on HPC Systems: A 360-degree Survey

Growing interest in Artificial Intelligence (AI) has resulted in a surge in demand for faster methods of Machine Learning (ML) model training and inference. This demand for speed has prompted the use of high performance computing (HPC) systems that excel in managing distributed workloads. Because data is the main fuel for AI applications, the performance of the storage and I/O subsystem of HPC systems is critical. In the past, HPC applications accessed large portions of data written by simulations or experiments or ingested data for visualizations or analysis tasks. ML workloads perform small reads spread across a large number of random files. This shift of I/O access patterns poses several challenges to modern parallel storage systems. In this paper, we survey I/O in ML applications on HPC systems, and target literature within a 6-year time window from 2019 to 2024. We define the scope of the survey, provide an overview of the common phases of ML, review available profilers and benchmarks, examine the I/O patterns encountered during offline data preparation, training, and inference, and explore I/O optimizations utilized in modern ML frameworks and proposed in recent literature. Lastly, we seek to expose research gaps that could spawn further R&D.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Enabling Space Biological Knowledge Discovery Through Image and Video Data Sharing

Increased biomedical risks associated with deep space crewed missions (cis-Lunar, Mars transit/surface) require development of health countermeasures, novel ecosystem support, risk modeling, and fundamental space biological knowledge discovery. Molecular-omics, physiological-phenotypic-behavioral, and environmental-radiation telemetry data from space biological and health studies are needed for reuse by scientists to address these tasks. The data as well as space-relevant biospecimens are being made more findable, accessible, interoperable, and reusable through NASA’s Open Science Data Repository (OSDR). This new OSDR umbrella grouping includes NASA GeneLab, the NASA Ames Life Sciences Data Archive (ALSDA), and the NASA Biological Institutional Scientific Collection. The OSDR system design appropriately handles metadata and processed-tabular results from ALSDA studies collected from space experiments. But raw and processed ALSDA bioimage and video datasets require an expansion of OSDR’s data architecture to handle ingestion, curation, and egress. The academic-industry bioimaging field saw a scientific renaissance in the past several years through leveraging open-source software, international collaborations, machine learning, and other open science/programming approaches. As crewed missions and more biological experiments are on the deep space horizon, OSDR is embracing data stewardship through listening to feedback from subject matter experts and designing an expanded architecture which is appropriate for NASA’s goals to enable analysis and reuse of bioimaging and video data for the public science community.Discovery Through Image and Video Data Sharing

space biology↗
NASA NTRSDate not supplied

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

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

Dragonfly↗
DOE OSTI2026

Assessing Metal Ion Assignment Accuracy in Protein Data Bank Models via Elemental Spectroscopy

Accurate representation of metal ions in macromolecular structures is critical for chemical interpretation, computational modeling, and machine-learning methods that rely on Protein Data Bank (PDB) entries. However, the elemental identity of metals modeled in crystallographic structures is often inferred indirectly and rarely validated experimentally. Here, we combine Particle Induced X-ray Emission (PIXE) and X-ray Fluorescence Spectroscopy (XRFS) to determine the elemental composition of protein samples used to generate 70 deposited metalloprotein crystal structures. By analyzing the original protein material employed for crystallization, but before the addition of crystallization buffer solutions, we assess whether the modeled metal ions in deposited structures are consistent with experimentally detectable elemental content. We find that in a majority of cases, the metals modeled in the corresponding PDB entries are inconsistent with the metals present in the protein samples before crystallization, or that additional metals are present but not represented in the structural models. Spectroscopic results were integrated with automated crystallographic validation metrics, including real-space Z-difference (RSZD) analysis and systematic rerefinement, to evaluate atomic-number mismatch at metal sites. PIXE and XRFS show strong agreement for dominant elemental signals and provide complementary, scalable approaches for identifying suspect metal assignments. This work does not address physiological or functional metalation but instead highlights a widespread data integrity issue in deposited macromolecular structures, PDB-wide. These results establish an experimentally corroborated link between elemental identity and crystallographic validation metrics, enabling the large-scale detection of chemically inconsistent annotations in structural databases used for computational modeling and machine learning.

Crystallization↗
DOE OSTI2026

Feedback, physics, and forecasts: The emerging paradigm of machine learning-driven battery research

Machine learning (ML) is reshaping how we understand, predict, and optimize electrochemical systems. In batteries, ML accelerates discovery across chemistry, design, and operation by transforming massive experimental and simulated datasets into predictive, interpretable models. This review consolidates a decade of progress in ML-driven battery innovation, from early-cycle feature extraction to operando image analysis and physics-informed modeling. We categorize approaches by data domain and physical fidelity, emphasizing interpretable ML for diagnostics, reinforcement learning for control, and multi-objective optimization for lifetime extension strategies. Additionally, we demonstrate how integrated models accelerate discovery, reduce testing time, and guide sustainable design. Economic analyses furthermore illustrate how these advances can lower cost per cycle and improve circularity. Together, these developments chart a path toward self-optimizing, sustainable battery technologies.

artificial intelligence↗
DOE OSTI2025

Computational tools and data integration to accelerate vaccine development: challenges, opportunities, and future directions

The development of effective vaccines is crucial for combating current and emerging pathogens. Despite significant advances in the field of vaccine development there remain numerous challenges including the lack of standardized data reporting and curation practices, making it difficult to determine correlates of protection from experimental and clinical studies. Significant gaps in data and knowledge integration can hinder vaccine development which relies on a comprehensive understanding of the interplay between pathogens and the host immune system. In this review, we explore the current landscape of vaccine development, highlighting the computational challenges, limitations, and opportunities associated with integrating diverse data types for leveraging artificial intelligence (AI) and machine learning (ML) techniques in vaccine design. We discuss the role of natural language processing, semantic integration, and causal inference in extracting valuable insights from published literature and unstructured data sources, as well as the computational modeling of immune responses. Furthermore, we highlight specific challenges associated with uncertainty quantification in vaccine development and emphasize the importance of establishing standardized data formats and ontologies to facilitate the integration and analysis of heterogeneous data. Through data harmonization and integration, the development of safe and effective vaccines can be accelerated to improve public health outcomes. Looking to the future, we highlight the need for collaborative efforts among researchers, data scientists, and public health experts to realize the full potential of AI-assisted vaccine design and streamline the vaccine development process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Evaluating Acoustic vs. AI-Based Satellite Leak Detection in Aging US Water Infrastructure: A Cost and Energy Savings Analysis

The aging water distribution system in the United States, constructed mainly during the 1970s with some pipes dating back 125 years, is experiencing significant deterioration leading to substantial water losses. Along with the potential for water loss savings, improvements in the distribution system by using leak detection technologies can create net energy and cost savings. In this work, a new framework has been presented to calculate the economic level of leakage within water supply and distribution systems for two primary leak detection technologies (acoustic vs. satellite). In this work, a new framework is presented to calculate the economic level of leakage (ELL) within water supply and distribution systems to support smart infrastructure in smart cities. A case study focused using water audit data from Atlanta, Georgia, compared the costs of two leak mitigation technologies: conventional acoustic leak detection and artificial intelligence–assisted satellite leak detection technology, which employs machine learning algorithms to identify potential leak signatures from satellite imagery. The ELL results revealed that conducting one survey would be optimum for an acoustic survey, whereas the method suggested that it would be expensive to utilize satellite-based leak detection technology. However, results for cumulative financial analysis over a 3-year period for both technologies revealed both to be economically favorable with conventional acoustic leak detection technology generating higher net economic benefits of USD 2.4 million, surpassing satellite detection by 50%. A broader national analysis was conducted to explore the potential benefits of US water infrastructure mirroring the exemplary conditions of Germany and The Netherlands. Achieving similar infrastructure leakage index (ILI) values could result in annual cost savings of $\$4$–$\$4.8$ billion and primary energy savings of 1.6–1.9 TWh. These results demonstrate the value of combining economic modeling with advanced leak detection technologies to support sustainable, cost-efficient water infrastructure strategies in urban environments, contributing to more sustainable smart living outcomes.

acoustic leak detection↗
DOE OSTI2024

Exploring Li-Ion Transport Properties of Li 3 TiCl 6 : A Machine Learning Molecular Dynamics Study

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li 3 TiCl 6 cathode at six different temperatures, ranging from 25°C to 100°C. In this work, deep neural network method and data generated by ab − initio molecular dynamics (AIMD) simulations were deployed to build a high-fidelity MLFF. Radial distribution functions, Li-ion mean square displacements (MSD), diffusion coefficients, ionic conductivity, activation energy, and crystallographic direction-dependent migration barriers were calculated and compared with corresponding AIMD and experimental data to benchmark the accuracy of the MLFF. From MSD analysis, we captured both the self and distinct parts of Li-ion dynamics. The latter reveals that the Li-ions are involved in anti-correlation motion that was rarely reported for solid-state materials. Similarly, the self and distinct parts of Li-ion dynamics were used to determine Haven’s ratio to describe the Li-ion transport mechanism in Li 3 TiCl 6 . Obtained trajectory from molecular dynamics infers that the Li-ion transportation is mainly through interstitial hopping which was confirmed by intra- and inter-layer Li-ion displacement with respect to simulation time. Ionic conductivity (1.06 mS/cm) and activation energy (0.29eV) calculated by our simulation are highly comparable with that of experimental values. Overall, the combination of machine-learning methods and AIMD simulations explains the intricate electrochemical properties of the Li 3 TiCl 6 cathode with remarkably reduced computational time. Thus, our work strongly suggests that the deep neural network-based MLFF could be a promising method for large-scale complex materials.

Selvaraj, Selva Chandrasekaran (ORCID:000000029023↗
DOE OSTI2024

Pathway-based analyses of gene expression profiles at low doses of ionizing radiation

Radiation exposure poses a significant threat to human health. Emerging research indicates that even low-dose radiation once believed to be safe, may have harmful effects. This perception has spurred a growing interest in investigating the potential risks associated with low-dose radiation exposure across various scenarios. To comprehensively explore the health consequences of low-dose radiation, our study employs a robust statistical framework that examines whether specific groups of genes, belonging to known pathways, exhibit coordinated expression patterns that align with the radiation levels. Notably, our findings reveal the existence of intricate yet consistent signatures that reflect the molecular response to radiation exposure, distinguishing between low-dose and high-dose radiation. Moreover, we leverage a pathway-constrained variational autoencoder to capture the nonlinear interactions within gene expression data. By comparing these two analytical approaches, our study aims to gain valuable insights into the impact of low-dose radiation on gene expression patterns, identify pathways that are differentially affected, and harness the potential of machine learning to uncover hidden activity within biological networks. This comparative analysis contributes to a deeper understanding of the molecular consequences of low-dose radiation exposure.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
NASA NTRS2011

Sparse Solutions for Single Class SVMs: A Bi-Criterion Approach

In this paper we propose an innovative learning algorithm - a variation of One-class nu Support Vector Machines (SVMs) learning algorithm to produce sparser solutions with much reduced computational complexities. The proposed technique returns an approximate solution, nearly as good as the solution set obtained by the classical approach, by minimizing the original risk function along with a regularization term. We introduce a bi-criterion optimization that helps guide the search towards the optimal set in much reduced time. The outcome of the proposed learning technique was compared with the benchmark one-class Support Vector machines algorithm which more often leads to solutions with redundant support vectors. Through out the analysis, the problem size for both optimization routines was kept consistent. We have tested the proposed algorithm on a variety of data sources under different conditions to demonstrate the effectiveness. In all cases the proposed algorithm closely preserves the accuracy of standard one-class nu SVMs while reducing both training time and test time by several factors.

Das, Santanu↗
NASA NTRS2025

Gaussian Process for Flight Delay Prediction: Learning a Stochastic Process

This paper presents a machine-learning approach to predict flight delays. Whereas neural networks are extensively studied for predictive capabilities, they involve non-intuitive design and extensive analysis, particularly in training and optimization processes. Instead, the proposed framework employs Gaussian Processes as a supervised learning technique for flight delay prediction. This data-driven approach trains the model using prior information, specifically the mean and covariance tied to existing data. The proposed Gaussian Process Regression (GPR) model employs the day of flight as a pivotal feature for delay forecasting. We analyze flights from various routes and gauge the accuracy of the presented learning technique by comparing the predicted delays with the actual ones. Given the inherent challenges in precisely forecasting delays, we predict the delays with a 95 % confidence interval. Also, an error propagation analysis in the prediction horizon is carried out to determine the optimal time frame for prediction. The proposed method for flight delay prediction is important as airlines can strategize flight operations and issue timely advisories.

stochastic↗