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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
DOE OSTI2021

A priori examination of reduced chemistry models derived from canonical stirred reactors using three-dimensional direct numerical simulation datasets

Data-driven approaches to construct reduced chemical kinetic models, that rely heavily on thermo-chemical datasets with full chemical kinetics, have been gaining popularity. Datasets from direct numerical simulations (DNS) under three-dimensional (3-D) realistic turbulent flow conditions are desirable but limited to carefully designed parametric conditions due to the computational cost. Constructing datasets from a large ensemble of zero-dimensional stirred reactors like perfectly stirred reactor (PSR) and partially stirred reactor (PaSR) is a computationally efficient solution to consider the turbulence-chemistry interactions and cover a broad range of parametric conditions. In this paper, we derive reduced chemistry models from solutions of a large number of PSR and PaSR reactors using autoencoder (AE) neural networks and principal component analysis (PCA), and conduct a priori examination of the reduced models in three temporally evolving 3-D DNS jet flames featuring local extinction and re-ignition. The results show that the reduced models derived from PaSR datasets, i.e., AE-PaSR and PCA-PaSR, generally show significant improvement over the ones derived from PSR datasets. Among all the reduced models, AE-PaSR shows the best agreement with DNS results on the reconstruction accuracy and the representation of temporally evolving local extinction and re-ignition events.

Zhang, Pei↗
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↗
DOE OSTI2025

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗
DOE OSTI2025

Uncovering Structure–Conductivity Relationships in Anion Exchange Membranes (AEMs) Using Interpretable Machine Learning

Anion exchange membranes (AEMs) play a vital role in the performance of water electrolyzers and fuel cells, yet their discovery and optimization remain challenging due to the complexity of structure–property relationships. In this study, we introduce a machine learning framework that leverages conditional graph neural networks (cGNNs) and descriptor-based models and a hybrid graph neural network (HGARE) to predict and interpret ionic conductivity. The descriptor-based pipeline employs principal component analysis (PCA), ablation, and SHAP analysis to identify factors governing anion conductivity, revealing electronic, topological, and compositional descriptors as key contributors. Beyond prediction, dimensionality reduction and clustering are performed by employing t-SNE and KMeans as well as SOM, which reveal distinct membranes clusters, some of which were enriched with high anion conductivity. Among graph-based approaches, the graph convolutional (GCN) achieved strong predictive performance, while the Hybrid Graph Autoencoder-Regressor Ensemble (HGARE) achieved the highest accuracy. Additionally, atom-level saliency maps from GCN provide spatial explanations for conductive behavior, revealing the importance of polarizable and flexible regions. This work contributes to the accelerated and data-driven design of high-performance AEMs.

Naghshnejad, Pegah [Department of Chemical Enginee↗
DOE OSTI2024

Advancing the Limits of InSAR to Detect Crustal Displacement from Low-Magnitude Earthquakes through Deep Learning

Detecting surface deformation associated with low-magnitude (M w ≤ 5) seismicity using interferometric synthetic aperture radar (InSAR) is challenging due to the subtlety of the signal and the often challenging imaging environments. However, low-magnitude earthquakes are potential precursors to larger seismic events, and thus characterizing the crustal displacement associated with them is crucial for regional seismic hazard assessment. We combine InSAR time-series techniques with a Deep Learning (DL) autoencoder denoiser to detect the magnitude and extent of crustal deformation from the M w = 3.4 Gallina, New Mexico earthquake that occurred on 30 July 2020. Although InSAR alone cannot detect event-related deformation from such a low-magnitude seismic event, application of the DL method reveals maximum displacements as small as (±2.5 mm) in the vicinity of both the fault and earthquake epicenter without prior knowledge of the fault system. This finding improves small-scale displacement discernment with InSAR by an order of magnitude relative to previous studies. We additionally estimate best-fitting fault parameters associated with the observed deformation. The application of the DL technique unlocks the potential for low-magnitude earthquake studies, providing new insights into local fault geometries and potential risks from higher-magnitude earthquakes. This technique also permits low-magnitude event monitoring in areas where seismic networks are sparse, allowing for the possibility of global fault deformation monitoring.

58 GEOSCIENCES↗
DOE OSTI2020

Physics-guided Deep Learning for Power System State Estimation

In the past decade, dramatic progress has been made in the field of machine learning. This paper explores the possibility of applying deep learning in power system state estimation. Traditionally, physics-based models are used including weighted least square (WLS) or weighted least absolute value (WLAV). These models typically consider a single snapshot of the system without capturing temporal correlations of system states. In this paper, a physics-guided deep learning (PGDL) method is proposed. Specifically, inspired by autoencoders, deep neural networks (DNNs) are used to learn the temporal correlations. The estimated system states from DNNs are then checked against physics laws by running through a set of power flow equations. Hence, the proposed PGDL is both data-driven and physics-guided. The accuracy and robustness of the proposed PGDL method are compared with traditional methods in standard IEEE cases. Simulations show promising results and the applicability is further discussed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Deep Generative Modeling of Periodic Variable Stars Using Physical Parameters

The ability to generate physically plausible ensembles of variable sources is critical to the optimization of time domain survey cadences and the training of classification models on data sets with few to no labels. Traditional data augmentation techniques expand training sets by reenvisioning observed exemplars, seeking to simulate observations of specific training sources under different (exogenous) conditions. Unlike fully theory-driven models, these approaches do not typically allow principled interpolation nor extrapolation. Moreover, the principal drawback of theory-driven models lies in the prohibitive computational cost of simulating source observables from ab initio parameters. In this work, we propose a computationally tractable machine learning approach to generate realistic light curves of periodic variables capable of integrating physical parameters and variability classes as inputs. Our deep generative model, inspired by the transparent latent space generative adversarial networks, uses a variational autoencoder (VAE) architecture with temporal convolutional network layers, trained using the OGLE-III optical light curves and physical characteristics (e.g., effective temperature and absolute magnitude) from Gaia DR2. A test using the temperature–shape relationship of RR Lyrae demonstrates the efficacy of our generative “physics-enhanced latent space VAE” (PELS-VAE) model. Such deep generative models, serving as nonlinear nonparametric emulators, present a novel tool for astronomers to create synthetic time series over arbitrary cadences.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Detecting Anomalous Images in Astronomical Datasets

Abstract Environmental and instrumental conditions can cause anomalies in astronomical images, which can potentially bias all kinds of measurements if not excluded. Detection of the anomalous images is usually done by human eyes, which is slow and sometimes not accurate. This is an important issue in weak lensing studies, particularly in the era of large-scale galaxy surveys, in which image qualities are crucial for the success of galaxy shape measurements. In this work we present two automatic methods for detecting anomalous images in astronomical data sets. The anomalous features can be divided into two types: one is associated with the source images, and the other appears on the background. Our first method, called the entropy method, utilizes the randomness of the orientation distribution of the source shapes and the background gradients to quantify the likelihood of an exposure being anomalous. Our second method involves training a neural network (autoencoder) to detect anomalies. We evaluate the effectiveness of the entropy method on the Canada–France–Hawaii Telescope Lensing Survey (CFHTLenS) and Dark Energy Camera Legacy Survey (DECaLS DR3) data. In CFHTLenS, with 1171 exposures, the entropy method outperforms human inspection by detecting 12 of the 13 anomalous exposures found during human inspection and uncovering 10 new ones. In DECaLS DR3, with 17112 exposures, the entropy method detects a significant number of anomalous exposures while keeping a low false-positive rate. We find that although the neural network performs relatively well in detecting source anomalies, its current performance is not as good as the entropy method.

Astronomy & Astrophysics↗
DOE OSTI2022

A Machine Learning Framework to Predict Images of Edge-on Protoplanetary Disks

The physical structure and properties of protoplanetary disks are typically derived from spatially resolved disk images. Edge-on disks in particular provide an important view point on the vertical structure and degree of settling of disks. Such analyses rely on radiative transfer (RT) calculations that are generally computationally intensive due to the high optical depth of disks. Here we present a machine learning framework that has the potential to dramatically speed up the forward modeling process by approximating the results of RT calculations. This framework, trained on an initial set of RT calculations, utilizes an autoencoder neural network to enable the generation of synthetic scattered light images of edge-on disks directly from a set of physical parameters. We demonstrate that this framework generates synthetic images 2–3 orders of magnitude faster than using RT calculations. These machine learning-generated images appear to approximate the RT images well, in particular preserving their size and shape. We also find a strong correlation between the latent space representations of the generated disk images and several of their associated physical parameters. Finally, we discuss potential changes to the framework, such as methods to further improve the image quality, extending the framework to multiple wavelengths, and inverting the process to infer physical parameters from observed images. Overall, these new tools have the potential to enable a more efficient and uniform analysis of edge-on disk properties and the initial conditions of planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

HYPHY: Deep Generative Conditional Posterior Mapping of Hydrodynamical Physics

Generating large-volume hydrodynamical simulations for cosmological observables is a computationally demanding task necessary for next-generation observations. In this work, we construct a novel fully convolutional variational autoencoder (VAE) to synthesize hydrodynamic fields conditioned on dark matter fields from N -body simulations. After training the model on a single hydrodynamical simulation, we are able to probabilistically map new dark-matter-only simulations to corresponding full hydrodynamical outputs. By sampling over the latent space of our VAE, we can generate posterior samples and study the variance of the mapping. We find that our reconstructed field provides an accurate representation of the target hydrodynamical fields as well as reasonable variance estimates. This approach has promise for the rapid generation of mocks as well as for implementation in a full inverse model of observed data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

On Neural Architectures for Astronomical Time-series Classification with Application to Variable Stars

Despite the utility of neural networks (NNs) for astronomical time-series classification, the proliferation of learning architectures applied to diverse data sets has thus far hampered a direct intercomparison of different approaches. Here we perform the first comprehensive study of variants of NN-based learning and inference for astronomical time series, aiming to provide the community with an overview on relative performance and, hopefully, a set of best-in-class choices for practical implementations. In both supervised and self-supervised contexts, we study the effects of different time-series-compatible layer choices, namely the dilated temporal convolutional neural network (dTCNs), long-short term memory NNs, gated recurrent units and temporal convolutional NNs (tCNNs). Additionally, we also study the efficacy and performance of encoder-decoder (i.e., autoencoder) networks compared to direct classification networks, different pathways to include auxiliary (non-time-series) metadata, and different approaches to incorporate multi-passband data (i.e., multiple time series per source). Performance—applied to a sample of 17,604 variable stars (VSs) from the MAssive Compact Halo Objects (MACHO) survey across 10 imbalanced classes—is measured in training convergence time, classification accuracy, reconstruction error, and generated latent variables. We find that networks with recurrent NNs generally outperform dTCNs and, in many scenarios, yield to similar accuracy as tCNNs. In learning time and memory requirements, convolution-based layers perform better. We conclude by discussing the advantages and limitations of deep architectures for VS classification, with a particular eye toward next-generation surveys such as the Legacy Survey of Space and Time, the Roman Space Telescope, and Zwicky Transient Facility.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Real-time Anomaly Detection for Liquid Argon Time Projection Chambers

We present a real-time anomaly detection framework for liquid argon time projection chambers (LArTPCs), targeting applications in particle physics experiments such as the Short Baseline Near Detector (SBND) or the future Deep Underground Neutrino Experiment (DUNE). These experiments employ detectors that generate and stream high-resolution but sparse images of neutrino and other particle interactions. Our approach utilizes anomaly detection with autoencoders, compressed through knowledge distillation (KD), to enable the detection of anomalous signals in the data through efficient inference on resource-constrained hardware. The framework is targeted for deployment on computing platforms equipped with field-programmable gate arrays (FPGAs), GPUs, or CPUs, allowing low-latency selection of relevant activity directly from the raw detector data stream. We demonstrate that our approach is suitable for the detection and localization of anomalously "high-multiplicity" activity, and outline promising applications for LArTPC online data filtering and triggering.

FOS: Physical sciences↗
DOE OSTI2023

Gating interactions steer loop conformational changes in the active site of the L1 metallo-β-lactamase

β-Lactam antibiotics are the most important and widely used antibacterial agents across the world. However, the widespread dissemination of β-lactamases among pathogenic bacteria limits the efficacy of β-lactam antibiotics. This has created a major public health crisis. The use of β-lactamase inhibitors has proven useful in restoring the activity of β-lactam antibiotics, yet, effective clinically approved inhibitors against class B metallo-β-lactamases are not available. L1, a class B3 enzyme expressed by Stenotrophomonas maltophilia , is a significant contributor to the β-lactam resistance displayed by this opportunistic pathogen. Structurally, L1 is a tetramer with two elongated loops, α3-β7 and β12-α5, present around the active site of each monomer. Residues in these two loops influence substrate/inhibitor binding. To study how the conformational changes of the elongated loops affect the active site in each monomer, enhanced sampling molecular dynamics simulations were performed, Markov State Models were built, and convolutional variational autoencoder-based deep learning was applied. The key identified residues (D150a, H151, P225, Y227, and R236) were mutated and the activity of the generated L1 variants was evaluated in cell-based experiments. The results demonstrate that there are extremely significant gating interactions between α3-β7 and β12-α5 loops. Taken together, the gating interactions with the conformational changes of the key residues play an important role in the structural remodeling of the active site. These observations offer insights into the potential for novel drug development exploiting these gating interactions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2020

A Path Towards Quantum Advantage in Training Deep Generative Models with Quantum Annealing

A class of quantum-classical hybrid machine-learning algorithms can be obtained by integrating classical deep generative models with quantum probability distributions as 'priors' over their latent variables. We introduce a hybrid implementation of variational autoencoders (QVAE) and also present a technique to hybridize flow-based invertible generative models. We demonstrate the use of D-Wave quantum annealers as physical simulators of quantum Boltzmann machines (QBM) to perform quantum-assisted training of QVAE. Latent-space QBM develop slowly mixing modes, opening a path to obtain quantum advantage in generative modeling with available quantum devices.

Vinci, Walter↗
NASA NTRSDate not supplied

Use of Design of Experiments and Rule-Based Inference in Determining Neural Network Architectures for Loss of Control Detection

In this work, we describe methods for selecting the neural network architectures and input spaces to implement belief state inference on generic commercial transport aircraft. First, we highlight a case study on the planning, execution, and analysis of a set of experiments to determine the configurations of a conditional variational autoencoder (CVAE). We present a structured method that can be used in a number of aerospace applications, to optimize the structure and training parameters of the CVAE for belief state inference, using Design of Experiments (DOE) statistical methodologies. The motivation for this specific DOE was to identify the appropriate hyperparameters for measuring the CVAE reconstruction probability and latent space, such that the measurements can be used to infer qualitative state changes for the aircraft. We demonstrate that this process yields information about a trained neural network’s utility for this specific application, along with a quantifiable range of certainty. We execute 84 experiments using loss-of-control flight maneuver data from a NASA T-2 aircraft, demonstrating that this empirical process allows us to construct cheap and simple models with specific attributes amenable to belief state inference in aerospace applications. While theoretically, we could create a single CVAE with an input space the size of all measurable flight variables and environmental dynamics, it becomes intractable to use such a neural network in an in-situ intelligent multi-agent system. Using the recommendations from our case study, we introduce a technical approach for feasibly describing the belief space by (1) identifying significant statistical relationships among flight variables using rule induction, (2) using a set of rules that cover all features to define the input space of multiple CVAEs, and (3) forming a belief space based on the joint probability density of their collective latent spaces. This results in a series of relatively small matrix multiplications that can be performed in real time, as opposed to large matrix computations in a single CVAE. We demonstrate the application of this approach on the T-2 flight loss-of control experiments, using the architecture and hyperparameter recommendations from the case study. We compare the utilities of an individual CVAE trained on all flight variables and multiple CVAEs defined on subsets of flight variables for detecting qualitative changes in flight. We demonstrate that the use of multiple CVAEs with smaller input spaces permits the CVAE to capture more granular relationships in the latent space, permitting better state space characterization and loss-of-control detection.

Design of experiments↗
NASA NTRSDate not supplied

Use of Design of Experiments in Determining Neural Network Architectures for Loss of Control Detection

Abstract—We describe empirical methods for selecting a neural network architecture to implement belief state inference on generic commercial transport aircraft. We highlight a case study on the planning, execution, and analysis of a set of experiments to determine the configurations of a conditional variational autoencoder (CVAE). Our main contribution is the application of a structured method that can be used for machine learning in many aerospace applications. This method optimizes the structure and training parameters of a neural network for belief state inference, using Design of Experiments (DOE) statistical methodologies. The motivation for this specific DOE analysis was to identify the appropriate hyperparameters for measuring the CVAE reconstruction probability and latent space, such that the measurements can be used to infer qualitative state changes for the aircraft. We demonstrate that this process yields information about a trained neural network’s utility for this specific application, along with a quantifiable range of certainty. We execute 84 experiments using loss-of-control flight maneuver data from the NASA T-2 aircraft, demonstrating that this empirical process allows us to construct cheap and simple models with specific attributes amenable to belief state inference in aerospace applications.

neural networks↗
NASA NTRSDate not supplied

Predicting the Seawater Chemistry of an Ocean World Using Machine Learning on Isotopic Measurements of Volatile CO2

Introduction: Given the long time intervals required for data transmission to and from ocean worlds targets, low bandwidth for data transmission, time required for data processing and analysis, and potentially extreme radiation environments (e.g., Europa), it is clear that ocean worlds missions will need more autonomous flight instruments and software in order to achieve established science goals. Protracted time intervals for data analysis (e.g., Europa Lander) strongly motivates the development of rapid, consistent and streamlined methods for interpreting data from flight mass spectrometers to e.g., determine how mass spectra from a plume or surface liquid/ice relates to the surface/subsurface. Since mass spectrometry also has the potential to correctly identify biosignatures[1], it is imperative that such methods for interpreting data are consistent and accurate. We used 848 isotope ratio mass spectra from laboratory analyses of CO2 that interacted with ocean worlds-relevant seawaters as a ‘training’ dataset for ‘unsupervised’ machine learning. In unsupervised learning, characteristics of the data are not labeled or linked, and any similarities found only result from the neural network. CO2 isotopologues analyzed for this dataset mimic the remote measurements of CO2 by a flight mass spectrometer, and are detailed in Theiling [2]. From this dataset, we used measured features of the spectra, such as retention time, intensity, and (isotopologue) mass ratios as inputs for our autoencoder neural network. Our neural network was trained to find similarities in these and other spectral features for seawaters of a particular composition and amount of initial CO2. Successful training then created an output of these similarities for various seawaters, which included MgSO4, Na2SO4, NaCl, MgCl2, KCl, and NaHCO3, and combinations of these salts. We then applied dimensionality reduction techniques such as Principal Component Analysis (PCA), T-Distributed Stochastic Neighbor Embedding (TSNE), and Uniform Manifold Approximation and Projection (UMAP) to demonstrate latent data features as a two-dimensional projection in a unitless, high-dimensional space. In this projection, a data point represents the combined effect of spectral features such as intensity, retention time, and isotope ratio. Our initial UMAP demonstrates data clustering (organization of the data by the neural network) based on the amount of CO2 that had initially interacted with each seawater. Further training using more ‘supervised’ learning techniques demonstrate strong clustering of preliminary data based on initial CO2 concentration, seawater chemical composition, and ionic strength (salinity). Our preliminary work therefore suggests that machine learning has the potential to identify compositional variants of an ocean world seawater based on mass spectra from volatile CO2 measurements. Acknowledgments: This work was funded through a Strategic Task Group at NASA Goddard Space Flight Center. The training dataset was collected through funding from the Oklahoma Space Grant Consortium. References: [1] Pappalardo, R. et al. (2013) Astrobiology, 13, 740–773. [2] Theiling (2020) Icarus, 114216.

Europa↗