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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modular flow in JT gravity and entanglement wedge reconstruction

It has been shown in recent works that JT gravity with matter with two boundaries has a type II ∞ algebra on each side. As the bulk spacetime between the two boundaries fluctuates in quantum nature, we can only define the entanglement wedge for each side in a pure algebraic sense. As we take the semiclassical limit, we will have a fixed long wormhole spacetime for a generic partially entangled thermal state (PETS), which is prepared by inserting heavy operators on the Euclidean path integral. Under this limit, with appropriate assumptions of the matter theory, geometric notions of the causal wedge and entanglement wedge emerge in this background. In particular, the causal wedge is manifestly nested in the entanglement wedge. Different PETS are orthogonal to each other, and thus the Hilbert space has a direct sum structure over sub-Hilbert spaces labeled by different Euclidean geometries. The full algebra for both sides is decomposed accordingly. From the algebra viewpoint, the causal wedge is dual to an emergent type III 1 subalgebra, which is generated by boundary light operators. To reconstruct the entanglement wedge, we consider the modular flow in a generic PETS for each boundary. We show that the modular flow acts locally and is the boost transformation around the global RT surface in the semiclassical limit. It follows that we can extend the causal wedge algebra to a larger type III 1 algebra corresponding to the entanglement wedge. Within each sub-Hilbert space, the original type II ∞ reduces to type III 1 .

2D Gravity↗
DOE OSTI2026

Morphology-Based Building Use-Type Modeling: Learnability-First Schema Discovery

This technical memorandum documents an update to the building use-type classification workflow, used in LandScan Mosaic, that replaces a fixed, semantically defined class schema with a learnability-first schema discovery procedure. Historically, the target label schema was specified a priori (e.g., predicting a chosen set of use-type codes), and model training and evaluation were performed within that fixed label space. In the updated workflow, the pipeline first evaluates which non-residential distinctions are learnable under spatial generalization and then collapses ambiguous classes into data-driven groupings before finalizing the schema used for production training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Separable physics-informed DeepONet: Breaking the curse of dimensionality in physics-informed machine learning

The deep operator network (DeepONet) has shown remarkable potential in solving partial differential equations (PDEs) by mapping between infinite-dimensional function spaces using labeled datasets. However, in scenarios lacking labeled data, the physics-informed DeepONet (PI-DeepONet) approach, which utilizes the residual loss of the governing PDE to optimize the network parameters, faces significant computational challenges, particularly due to the curse of dimensionality. This limitation has hindered its application to high-dimensional problems, making even standard 3D spatial with 1D temporal problems computationally prohibitive. Additionally, the computational requirement increases exponentially with the discretization density of the domain. Here, to address these challenges and enhance scalability for high-dimensional PDEs, we introduce the Separable physics-informed DeepONet (Sep-PI-DeepONet). This framework employs a factorization technique, utilizing sub-networks for individual one-dimensional coordinates, thereby reducing the number of forward passes and the size of the Jacobian matrix required for gradient computations. By incorporating forward-mode automatic differentiation (AD), we further optimize computational efficiency, achieving linear scaling of computational cost with discretization density and dimensionality, making our approach highly suitable for high-dimensional PDEs. We demonstrate the effectiveness of Sep-PI-DeepONet through three benchmark PDE models: the viscous Burgers’ equation, Biot’s consolidation theory, and a parameterized heat equation. Our framework maintains accuracy comparable to the conventional PI-DeepONet while reducing training time by two orders of magnitude. Notably, for the heat equation solved as a 4D problem, the conventional PI-DeepONet was computationally infeasible (estimated 289.35 h), while the Sep-PI-DeepONet completed training in just 2.5 h. These results underscore the potential of Sep-PI-DeepONet in efficiently solving complex, high-dimensional PDEs, marking a significant advancement in physics-informed machine learning.

Neural operator↗
DOE OSTI2022

Automated Shift Detection in Sensor-Based PV Power and Irradiance Time Series: Preprint

PV power and irradiance sensor-based measurements are prone to error, resulting in issues such as abrupt time series data shifts. These shifts, which are usually unintentional, may be caused by software or hardware configuration changes on a PV system, and do not reflect an actual change in overall system performance. Locating these shifts and segmenting the associated time series aids in more accurate future PV analysis. In this research, an offline changepoint detection (CPD) algorithm that automatically detects these abrupt data shifts in sensor-based time series is introduced. Data shift periods in 101 daily PV power and irradiance time series were labeled manually by two solar experts. These data streams represent sensor-based measurements, and display a variety of data shift behaviors. A changepoint detection algorithm was tuned using the 101 labeled data streams, with each model configuration's ability to detect labeled changepoints benchmarked using metrics such as F1-score, recall, and Rand Index. Best performing models on seasonality-corrected data streams include the Pruned Exact Linear (PELT) method, the Binary Segmentation method, and the Bottom-Up method, all scoring an average F1-score of 0.76 or greater at detecting labeled changepoints within a 30-day window for the labeled data sets. To promote further research in this space, we are releasing the labeled data shift sets on U.S. Department of Energy's (DOE) DuraMAT Data Hub, and the associated algorithm in the Python PVAnalytics package.

changepoint detection↗
DOE OSTI2022

Automated Shift Detection in Sensor-Based PV Power and Irradiance Time Series

PV power and irradiance sensor-based measurements are prone to error, resulting in issues such as abrupt time series data shifts. These shifts, which are usually unintentional, may be caused by software or hardware configuration changes on a PV system, and do not reflect an actual change in overall system performance. Locating these shifts and segmenting the associated time series aids in more accurate future PV analysis. In this research, an offline changepoint detection (CPD) algorithm that automatically detects these abrupt data shifts in sensor-based time series is introduced. Data shift periods in 101 daily PV power and irradiance time series were labeled manually by two solar experts. These data streams represent sensor-based measurements, and display a variety of data shift behaviors. A changepoint detection algorithm was tuned using the 101 labeled data streams, with each model configuration's ability to detect labeled changepoints benchmarked using metrics such as F1-score, recall, and Rand Index. Best performing models on seasonality-corrected data streams include the Pruned Exact Linear (PELT) method, the Binary Segmentation method, and the Bottom-Up method, all scoring an average F1-score of 0.76 or greater at detecting labeled changepoints within a 30-day window for the labeled data sets. To promote further research in this space, we are releasing the labeled data shift sets on U.S. Department of Energy's (DOE) DuraMAT Data Hub, and the associated algorithm in the Python PVAnalytics package.

changepoint detection↗
DOE OSTI2022

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space and separate downstream parts map the latent space to predictions of basin class labels and potential energies. Here, the resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Müller Brown model, a 5D three-well model, the alanine dipeptide in vacuum, and an Au(110) surface reconstruction unit reaction. It enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified and data-efficient framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Predicting U 3 O 8 powder processing conditions: An AI/ML approach analyzing deep learning embeddings of SEM micrographs

High-resolution SEM images of uranium-oxide powders encode micro- and nanoscale clues to their synthesis route and calcination temperature. We trained a ResNet-50 model on 11 commercial-scale U₃O₈ classes, ammonium diuranate (ADU) or uranyl peroxide (H₂O₂) precursors calcined at temperatures ranging from 400 to 750 °C and added a 256-D projection head before the classifier to analyze the learned representation. The best of eight seeds reached 92.4 % accuracy on reserved testing data, but our focus is the structure of the embedding space rather than the accuracy and labels. We quantify class relatedness in the original 256-D space using centroid similarity and distributional distances, and we use Uniform Manifold Approximation Projection (UMAP) for visualization. ‘Unknown’ images from different preparation methods, SEM operators, and from the literature localized near the expected classes under a nearest-centroid analysis without retraining, as well as clustered in similar UMAP space. In conclusion, this embedding-centered workflow complements black-box classification by providing quantitative, similarity-based comparisons of U₃O₈ morphologies and reduces storage space by up to 98 % for image data used in millisecond vector search comparisons.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Semi-Supervised Learning Method for the Identification of Bad Exposures in Large Imaging Surveys

As the data volume of astronomical imaging surveys rapidly increases, traditional methods for image anomaly detection, such as visual inspection by human experts, are becoming impractical. We introduce a machine-learning-based approach to detect poor-quality exposures in large imaging surveys, with a focus on the DECam Legacy Survey (DECaLS) in regions of low extinction (i.e., E ( B − V ) < 0.04 ). Our semi-supervised pipeline integrates a vision transformer (ViT), trained via self-supervised learning (SSL), with a k-Nearest Neighbor (kNN) classifier. We train and validate our pipeline using a small set of labeled exposures observed by surveys with the Dark Energy Camera (DECam). A clustering-space analysis of where our pipeline places images labeled in good and bad categories suggests that our approach can efficiently and accurately determine the quality of exposures. Applied to new imaging being reduced for DECaLS Data Release 11, our pipeline identifies 780 problematic exposures, which we subsequently verify through visual inspection. Being highly efficient and adaptable, our method offers a scalable solution for quality control in other large imaging surveys.

Luo, Yufeng (ORCID:0000000246230683)↗
DOE OSTI2022

The stellar parameters and elemental abundances from low-resolution spectra – I. 1.2 million giants from LAMOST DR8

As a typical data-driven method, deep learning becomes a natural choice for analysing astronomical data. In this study, we built a deep convolutional neural network (NN) to estimate basic stellar parameters $T\rm {_{eff}}$, log g , metallicity ([M/H] and [Fe/H]) and [α/M] along with nine individual elemental abundances ([C/Fe], [N/Fe], [O/Fe], [Mg/Fe], [Al/Fe], [Si/Fe], [Ca/Fe], [Mn/Fe], and [Ni/Fe]). The NN is trained using common stars between the APOGEE survey and the LAMOST survey. We used low-resolution spectra from LAMOST survey as input, and measurements from APOGEE as labels. For stellar spectra with the signal-to-noise ratio in g band larger than 10 in the test set, the mean absolute error (MAE) is 29 K for $T\rm {_{eff}}$, 0.07 dex for log g , 0.03 dex for both [Fe/H] and [M/H], and 0.02 dex for [α/M]. The MAE of most elements is between 0.02 and 0.04 dex. The trained NN was applied to 1210 145 giants, including sub-giants, from LAMOST DR8 within the range of stellar parameters 3500 K < $T\rm {_{eff}}$ < 5500 K, 0.0 dex < log g < 4.0 dex, −2.5 dex < [Fe/H] < 0.5 dex. The distribution of our results in the chemical spaces is highly consistent with APOGEE labels and stellar parameters show consistency with external high-resolution measurements from GALAH. The results in this study allow us to further studies based on LAMOST data and deepen our understanding of the accretion and evolution history of the Milky Way. The electronic version of the value added catalog is available at http://www.lamost.org/dr8/v1.1/doc/vac.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Comparative Assessment of U-Net-Based Deep Learning Models for Segmenting Microfractures and Pore Spaces in Digital Rocks

Segmentation of high-resolution X-ray microcomputed tomography (µCT) images is crucial in digital rock physics (DRP), affecting the characterization and analysis of microscale phenomena in the porous media. The complexity of geological structures and nonideal scanning conditions pose significant challenges to conventional image segmentation approaches. Motivated by the recent increasing popularity of deep learning (DL) techniques in image processing, this work undertakes a comparative study of DL models, specifically U-Net and its variants, for segmenting multiple targets with distinguished features in digital rocks, including discrete fracture networks (DFNs), pore spaces, and solid rock. Particularly, DFNs have a smaller volumetric fraction over others, bringing in a substantial challenge of imbalanced segmentation. The primary focus is to evaluate the architecture and feature enhancement strategies of various DL models, including U-Net, attention U-Net, residual U-Net, U-Net++, and residual U-Net++. The models were designed as 2.5D, utilizing a central 2D image and its two adjacent upper and lower 2D images as input to provide a pseudo-3D context. In addition, because the ground truth of segmentation was unknown for real-world digital rocks, we created a benchmark data set following the inverse operations of segmentation. The data synthesis started from the label images (i.e., solid rock, pore spaces, and DFNs), followed by simulating partial volume blurring, adding random background noise, and introducing ring artifacts to mimic real raw X-ray µCT images. The data set, which included various rock types (i.e., sandstone and artificial data), scanning resolution, and magnitudes of noise and artifacts, was divided into training and testing data sets with a 90% and 10% ratio, respectively. Moreover, in addition to the conventional pixel-wise evaluation metrics, the physics-based metric of the lattice-Boltzmann method (LBM) simulated permeability provided more comprehensive assessments. The results demonstrated that the residual connections, nested architectures, and redesigned skip connections contribute to the model performance and give the residual U-Net++ the highest accuracy. The improvements were mainly on the boundaries and small targets, especially the DFNs, which dominate the interconnectivity and therefore affect the permeability greatly. This study also rigorously evaluated the efficiency and generalization of each model, demonstrating that the sophisticated architectures achieved excellent practicability and maintained robust performance on completely unseen data, ensuring their suitability for diverse and challenging DRP applications.

58 GEOSCIENCES↗
DOE OSTI2025

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions

Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.

Hansson, Frederik G↗
DOE OSTI2022

CoSHA: Code for Stellar Properties Heuristic Assignment—for the MaStar Stellar Library

We introduce CoSHA: a Code for Stellar properties Heuristic Assignment. In order to estimate the stellar properties, CoSHA implements a Gradient Tree Boosting algorithm to label each star across the parameter space (T eff , $\mathrm{log}g$, [Fe/H], and [α/Fe]). We use CoSHA to estimate the stellar atmospheric parameters of 22,000 unique stars in the MaNGA Stellar Library (MaStar). To quantify the reliability of our approach, we run internal tests, using both the Göttingen Stellar Library (a theoretical library) and the first data release of MaStar, and external tests, by comparing the resulting distributions in the parameter space with the APOGEE estimates of the same properties. In summary, our parameter estimates span the ranges T eff = [2900, 12,000] K, $\mathrm{log}g=[-0.5,5.6]$, [Fe/H] = [-3.74, 0.81], and αM = [-0.22, 1.17]. We report internal (external) uncertainties of the properties of ${\sigma }_{{T}_{\mathrm{eff}}}\sim 43(240)$ K, ${\sigma }_{\mathrm{log}g}\sim 0.2(0.4)$, σ [Fe/H] ~ 0.16(0.24), and σ [α/Fe] ~ 0.09(0.08). These uncertainties are comparable to those of other methods with similar objectives. Despite the fact that CoSHA is not aware of the spatial distributions of these physical properties in the Milky Way, we are able to recover the main trends known in the literature. The catalog of physical properties for MaStar can be accessed online.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Monomer-dimer tensor-network basis for qubit-regularized lattice gauge theories

Traditional SU⁡(𝑁) lattice gauge theories (LGTs) can be formulated using an orthonormal basis constructed from the irreducible representations (irreps) 𝑉 𝜆 of the SU⁡(𝑁) gauge symmetry. On a lattice, the elements of this basis are tensor networks comprising dimer tensors on the links labeled by a set of irreps {𝜆 ℓ } and monomer tensors on sites labeled by {𝜆 𝑠 }. These tensors naturally define a local site Hilbert space, ℋ$^𝑔_𝑠$, on which gauge transformations act. Gauss’s law introduces an additional index 𝛼 𝑠 =1,2,…,𝒟⁡(ℋ$^𝑔_𝑠$) that labels an orthonormal basis of the gauge-invariant subspace of ℋ$^𝑔_𝑠$. This monomer-dimer tensor-network (MDTN) basis, |{𝜆 𝑠 },{𝜆 ℓ },{𝛼 𝑠 }⟩, of the physical Hilbert space enables the construction of new qubit-regularized SU⁡(𝑁) gauge theories that are free of sign problems while preserving key features of traditional LGTs. Here, we investigate finite-temperature confinement-deconfinement transitions in a simple qubit-regularized SU(2) and SU(3) gauge theory in 𝑑 =2 and 𝑑 =3 spatial dimensions, formulated using the MDTN basis, and show that they reproduce the universal results of traditional LGTs at these transitions. Additionally, in 𝑑 =1, we demonstrate using a plaquette chain that the string tension at zero temperature can be continuously tuned to zero by adjusting a model parameter that plays the role of the gauge coupling in traditional LGTs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Nuclear data for space exploration

Understanding the harmful effects of galactic cosmic rays (GCRs) on space exploration requires a substantial amount of nuclear data. Specifically, the interaction of energetic GCR charged particles with spacecraft materials generates secondary radiations that, through energy deposition, can harm astronauts and electronic systems. By identifying the gaps in our knowledge of the relevant nuclear data—such as interaction cross sections—and identifying ways to fill those gaps—with measurements, compilations, evaluations, dissemination, reaction modeling, sensitivity studies, and uncertainty quantification—the safety and viability of space exploration can be improved. This work surveys the state of the art in this interdisciplinary field and identifies promising collaborative research topics that have significant potential to advance our understanding of the effects of the space radiation environment on space exploration.

42 ENGINEERING↗
DOE OSTI2025

Frictionless knowledge injection for few-shot learning

Cutting-edge machine learning methods often require large volumes of curated training data, precluding their use in national security problems with rare events in massive datasets. We present a method for incorporating abstract knowledge into models tailored for sparse data. A subject matter expert defines salient concepts using data examples, which are encoded in the model’s embedding space. Models are then trained to respect these concepts. This method enables knowledge injection, yielding effective models with limited labeled data and the ability to assess model sensitivity for subject matter expertise across the nonproliferation mission space, as demonstrated with Raman spectra analysis.

Stomps, Jordan [ORNL] (ORCID:0000000178114479)↗
DOE OSTI2024

High-Dimensional Bayesian Optimization via Semi-Supervised Learning with Optimized Unlabeled Data Sampling

We introduce a novel semi-supervised learning approach, named Teacher-Student Bayesian Optimization (TSBO ), integrating the teacher-student paradigm into BO to minimize expensive labeled data queries for the first time. TSBO incorporates a teacher model, an unlabeled data sampler, and a student model. The student is trained on unlabeled data locations generated by the sampler, with pseudo labels predicted by the teacher. The interplay between these three components implements a unique selective regularization to the teacher in the form of student feedback. This scheme enables the teacher to predict high-quality pseudo labels, enhancing the generalization of the GP surrogate model in the search space. To fully exploit TSBO , we propose two optimized unlabeled data samplers to construct effective student feedback that well aligns with the objective of Bayesian optimization. Furthermore, we quantify and leverage the uncertainty of the teacher-student model for the provision of reliable feedback to the teacher in the presence of risky pseudo-label predictions. TSBO demonstrates significantly improved sample-efficiency in several global optimization tasks under tight labeled data budgets. The implementation is available at https://github.com/reminiscenty/TSBO-Official.

Yin, Yuxuan↗
DOE OSTI2022

Machine learning-assisted upscaling analysis of reservoir rock core properties based on micro-computed tomography imagery

Optimum solutions for geologic modeling and reservoir simulation in industries such as oil and gas recovery and carbon capture and storage require accurate characterization of reservoir properties, which are often heterogeneous. In this study, high-quality micro-computed tomography (CT) images (1.475-μm/pixel resolution) of a sandstone core acquired from the Bell Creek oil field, USA, were used to provide nondestructive analysis of pore- and core-scale heterogeneity across measurement scales of 94–566 μm. In addition to characterizing the as-received sample, the core sample was flooded with brine to evaluate the capacity of the core sample to receive injected fluids. The micro-CT images were systematically segmented into pore spaces and grains via machine learning (ML) steps including image preprocessing, label creation using a traditional ML method based on limited manual image annotation, and finally U-Net segmentation. The segmented image stacks were reconstructed into digital cubes of various scales of voxel lengths. The 3D porosity values were calculated for all the digital cubes, and the fractal dimensions of the cubes were estimated using a box-counting method. The results showed that smaller cubes had greater heterogeneity and that the porosity values could be accurately estimated by fractal dimension and voxel lengths using ML models. For the core sample with brine flooding, the ratio of pores filled by brine to the total pore space was related to the porosity and could also be accurately estimated by porosity, fractal dimension, and voxel lengths using ML models. In conclusion, the results of this study demonstrate that the concept of fractal dimension can be a useful vector to perform upscaling analysis of sandstone rock heterogeneity from the pore to core scale and that fractal dimensions can be used to estimate porosity values and pore space-filling capacity across those scales.

58 GEOSCIENCES↗