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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

deeplenstronomy: A dataset simulation package for strong gravitational lensing

Automated searches for strong gravitational lensing in optical imaging survey datasets often employ machine learning and deep learning approaches. These techniques require more example systems to train the algorithms than have presently been discovered, which creates a need for simulated images as training dataset supplements. This work introduces and summarizes deeplenstronomy, an open-source Python package that enables efficient, large-scale, and reproducible simulation of images of astronomical systems. A full suite of unit tests, documentation, and example notebooks are available at https://deepskies.github.io/deeplenstronomy/ .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

A neural network for cloud masking in WorldView satellite imagery

This repository includes the cloud detection algorithm used in the manuscript 'Topography controls variability in circumpolar permafrost thaw pond expansion' by Abolt et al. It also includes a demonstration of the algorithm's use at a survey area in northern Alaska and a demonstration of training the algorithm. This dataset includes .pt place-text, .py python, .tif image, .ipynb Jupyter notebook, and .txt text files.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic) was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Machine Learning Assisted Synthesis of Metal–Organic Nanocapsules

Herein, we report machine learning algorithms by training data sets from a set of both successful and failed experiments for studying the crystallization propensity of metal–organic nanocapsules (MONCs). Among a variety of studied machine learning algorithms, XGBoost affords the highest prediction accuracy of >90%. The derived chemical feature scores that determine importance of reaction parameters from the XGBoost model assist to identify synthesis parameters for successfully synthesizing new hierarchical structures of MONCs, showing superior performance to a well-trained chemist. This work demonstrates that the machine learning algorithms can assist the chemists to faster search for the optimal reaction parameters from many experimental variables, whose features are usually hidden in the high-dimensional space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Data for training and testing radiation detection algorithms in an urban environment

The detection, identification, and localization of illicit nuclear materials in urban environments is of utmost importance for national security. Most often, the process of performing these operations consists of a team of trained individuals equipped with radiation detection devices that have built-in algorithms to alert the user to the presence nuclear material and, if possible, to identify the type of nuclear material present. To encourage the development of new detection, radioisotope identification, and source localization algorithms, a dataset consisting of realistic Monte Carlo-simulated radiation detection data from a 2 in. × 4 in. × 16 in. NaI(Tl) scintillation detector moving through a simulated urban environment based on Knoxville, Tennessee, was developed and made public in the form of a Topcoder competition. The methodology used to create this dataset has been verified using experimental data collected at the Fort Indiantown Gap National Guard facility. Realistic signals from special nuclear material and industrial and medical sources are included in the data for developing and testing algorithms in a dynamic real-world background.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Resource frugal optimizer for quantum machine learning

Quantum-enhanced data science, also known as quantum machine learning (QML), is of growing interest as an application of near-term quantum computers. Variational QML algorithms have the potential to solve practical problems on real hardware, particularly when involving quantum data. However, training these algorithms can be challenging and calls for tailored optimization procedures. Specifically, QML applications can require a large shot-count overhead due to the large datasets involved. In this work, we advocate for simultaneous random sampling over both the dataset as well as the measurement operators that define the loss function. We consider a highly general loss function that encompasses many QML applications, and we show how to construct an unbiased estimator of its gradient. This allows us to propose a shot-frugal gradient descent optimizer called Refoqus (REsource Frugal Optimizer for QUantum Stochastic gradient descent). Our numerics indicate that Refoqus can save several orders of magnitude in shot cost, even relative to optimizers that sample over measurement operators alone.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Power System Waveform Datasets for Machine Learning

The desire for increased visibility across the electricity grid will necessarily increase the deployment of sensing and measurement devices and associated data management needs to unprecedented levels. For the existing sensing and measurement infrastructure, there remains a great amount of “value” yet to be extracted through advanced data management and analytics. Availability of more data will not, by itself, lead to changes in grid visibility, security, and resiliency. To create the predictive and prescriptive environment required to enable new markets and transactions for customer revenue and a reliable grid, the data must be collected, organized, evaluated, and analyzed using sophisticated algorithms to provide actionable information allowing operators and customers to reliably manage an increasingly complex grid. Progress in artificial intelligence (AI) has been largely driven by large, publicly available datasets that can be used to train AI algorithms such as MNIST, a database of handwritten images of digits, and ImageNet, an image database of everyday objects. These types of publicly available databases of real-world training datasets have been largely credited for advancement of image processing, computer vision, and deep learning algorithms that these use cases deploy. However, in the power systems industry to date, there are few databases with proper event labeling, and data access to a publicly available collection of power system event waveforms that will allow users to interact with grid signature data. Publicly available datasets of power system event waveforms, such as the DOE/EPRI dataset, often lack critical metadata or contain limited examples of each event type, and data formats vary widely across these datasets.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Accelerating iterative ptychography with an integrated neural network

Electron ptychography is a powerful and versatile tool for high-resolution and dose-efficient imaging. Iterative reconstruction algorithms are powerful but also computationally expensive due to their relative complexity and the many hyperparameters that must be optimised. Gradient descent-based iterative ptychography is a popular method, but it may converge slowly when reconstructing low spatial frequencies. Here, in this work, we present a method for accelerating a gradient descent-based iterative reconstruction algorithm by training a neural network (NN) that is applied in the reconstruction loop. The NN works in Fourier space and selectively boosts low spatial frequencies, thus enabling faster convergence in a manner similar to accelerated gradient descent algorithms. We discuss the difficulties that arise when incorporating a NN into an iterative reconstruction algorithm and show how they can be overcome with iterative training. We apply our method to simulated and experimental data of gold nanoparticles on amorphous carbon and show that we can significantly speed up ptychographic reconstruction of the nanoparticles.

4DSTEM↗
DOE OSTI2022

Creating ground truth for nanocrystal morphology: a fully automated pipeline for unbiased transmission electron microscopy analysis

Control over colloidal nanocrystal morphology (size, size distribution, and shape) is important for tailoring the functionality of individual nanocrystals and their ensemble behavior. Despite this, traditional methods to quantify nanocrystal morphology are laborious. New developments in automated morphology classification will accelerate these analyses but the assessment of machine learning models is limited by human accuracy for ground truth, causing even unsupervised machine learning models to have inherent bias. Herein, we introduce synthetic image rendering to solve the ground truth problem of nanocrystal morphology classification. By simulating 2D images of nanocrystal shapes via a function of high-dimensional parameter space, we trained a convolutional neural network to link unique morphologies to their simulated parameters, defining nanocrystal morphology quantitatively rather than qualitatively. An automated pipeline then processes, quantitatively defines, and classifies nanocrystal morphology from experimental transmission electron microscopy (TEM) images. Using improved computer vision techniques, 42,650 nanocrystals were identified, assessed, and labeled with quantitative parameters, offering a 600-fold improvement in efficiency over best-practice manual measurements. Further, a classification algorithm was trained with a prediction accuracy of 99.5%, which can successfully analyze a range of concave, convex, and irregular nanocrystal shapes. The resulting pipeline was applied to differentiating two syntheses of nominally cuboidal CsPbBr 3 nanocrystals and uniquely classifying binary nickel sulfide nanocrystal phase based on morphology. This pipeline provides a simple, efficient, and unbiased method to quantify nanocrystal morphology and represents a practical route to construct large datasets with an absolute ground truth for training unbiased morphology-based machine learning algorithms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Integrating Reanalysis and Satellite Cloud Information to Estimate Surface Downward Long-Wave Radiation

The estimation of downward long-wave radiation (DLR) at the surface is very important for the understanding of the Earth’s radiative budget with implications in surface–atmosphere exchanges, climate variability, and global warming. Theoretical radiative transfer and observationally based studies identify the crucial role of clouds in modulating the temporal and spatial variability of DLR. In this study, a new machine learning algorithm that uses multivariate adaptive regression splines (MARS) and the combination of near-surface meteorological data with satellite cloud information is proposed. The new algorithm is compared with the current operational formulation used by the European Organization for the Exploitation of Meteorological Satellites (EUMETSAT) Satellite Application Facility on Land Surface Analysis (LSA-SAF). Both algorithms use near-surface temperature and dewpoint temperature along with total column water vapor from the latest European Centre for Medium-range Weather Forecasts (ECMWF) reanalysis ERA5 and satellite cloud information from the Meteosat Second Generation. The algorithms are trained and validated using both ECMWF-ERA5 and DLR acquired from 23 ground stations as part of the Baseline Surface Radiation Network (BSRN) and the Atmospheric Radiation Measurement (ARM) user facility. Results show that the MARS algorithm generally improves DLR estimation in comparison with other model estimates, particularly when trained with observations. When considering all the validation data, root mean square errors (RMSEs) of 18.76, 23.55, and 22.08 W·m –2 are obtained for MARS, operational LSA-SAF, and ERA5, respectively. The added value of using the satellite cloud information is accessed by comparing with estimates driven by ERA5 total cloud cover, showing an increase of 17% of the RMSE. The consistency of MARS estimate is also tested against an independent dataset of 52 ground stations (from FLUXNET2015), further supporting the good performance of the proposed model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Extraction of mechanical properties of materials through deep learning from instrumented indentation

Instrumented indentation has been developed and widely utilized as one of the most versatile and practical means of extracting mechanical properties of materials. This method is particularly desirable for those applications where it is difficult to experimentally determine the mechanical properties using stress–strain data obtained from coupon specimens. Such applications include material processing and manufacturing of small and large engineering components and structures involving the following: three-dimensional (3D) printing, thin-film and multilayered structures, and integrated manufacturing of materials for coupled mechanical and functional properties. Here, we utilize the latest developments in neural networks, including a multifidelity approach whereby deep-learning algorithms are trained to extract elastoplastic properties of metals and alloys from instrumented indentation results using multiple datasets for desired levels of improved accuracy. We have established algorithms for solving inverse problems by recourse to single, dual, and multiple indentation and demonstrate that these algorithms significantly outperform traditional brute force computations and function-fitting methods. Moreover, we present several multifidelity approaches specifically for solving the inverse indentation problem which 1) significantly reduce the number of high-fidelity datasets required to achieve a given level of accuracy, 2) utilize known physical and scaling laws to improve training efficiency and accuracy, and 3) integrate simulation and experimental data for training disparate datasets to learn and minimize systematic errors. The predictive capabilities and advantages of these multifidelity methods have been assessed by direct comparisons with experimental results for indentation for different commercial alloys, including two wrought aluminum alloys and several 3D printed titanium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Extraction of mechanical properties of materials through deep learning from instrumented indentation

Instrumented indentation has been developed and widely utilized as one of the most versatile and practical means of extracting mechanical properties of materials. This method is particularly desirable for those applications where it is difficult to experimentally determine the mechanical properties using stress–strain data obtained from coupon specimens. Such applications include material processing and manufacturing of small and large engineering components and structures involving the following: three dimensional (3D) printing, thin-film and multilayered structures, and integrated manufacturing of materials for coupled mechanical and functional properties. Here, we utilize the latest developments in neural networks, including a multifidelity approach whereby deep-learning algorithms are trained to extract elastoplastic properties of metals an d alloys from instrumented indentation results using multiple datasets for desired levels of improved accuracy. We have established algorithms for solving inverse problems by recourse to single, dual, and multiple indentation and demonstrate that these algorithms significantly outperform traditional brute force computations and function-fitting methods. Moreover, we present several multifidelity approaches specifically for solving the inverse indentation problem which 1) significantly reduce the number of high-fidelity datasets required to achieve a given level of accuracy, 2) utilize known physical and scaling laws to improve training efficiency and accuracy, and 3) integrate simulation and experimental data for training disparate datasets to learn and minimize systematic errors. The predictive capabilities and advantages of these multifidelity methods have been assessed by direct comparisons with experimental results for indentation for different commercial alloys, including two wrought aluminum alloys and several 3D printed titanium alloys.

3D printed materials, stress-strain behavior, mult↗
DOE OSTI2022

Prediction and compression of lattice QCD data using machine learning algorithms on quantum annealer

We present regression and compression algorithms for lattice QCD data utilizing the efficient binary optimization ability of quantum annealers. In the regression algorithm, we encode the correlation between the input and output variables into a sparse coding machine learning algorithm. The trained correlation pattern is used to predict lattice QCD observables of unseen lattice configurations from other observables measured on the lattice. In the compression algorithm, we define a mapping from lattice QCD data of floating-point numbers to the binary coefficients that closely reconstruct the input data from a set of basis vectors. Since the reconstruction is not exact, the mapping defines a lossy compression, but, a reasonably small number of binary coefficients are able to reconstruct the input vector of lattice QCD data with the reconstruction error much smaller than the statistical fluctuation. In both applications, we use D-Wave quantum annealers to solve the NP-hard binary optimization problems of the machine learning algorithms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A computational pipeline to generate a synthetic dataset of metal ion sorption to oxides for AI/ML exploration

The charged mineral/electrolyte interfaces are ubiquitous in the surface and subsurface–including the surroundings of the geological disposal sites for radioactive waste. Therefore, understanding how ions interact with charged surfaces is critically important for predicting radionuclide mobility in the case of waste leakage. At present, the Surface Complexation Models (SCMs) are the most successful thermodynamic frameworks to describe ion retention by mineral surfaces. SCMs are interfacial speciation models that account for the effect of the electric field generated by charged surfaces on sorption equilibria. These models have been successfully used to analyze and interpret a broad range of experimental observations including potentiometric and electrokinetic titrations or spectroscopy. Unfortunately, many of the current procedures to solve and fit SCM to experimental data are not optimal, which leads to a non-transferable or non-unique description of interfacial electrostatics and consequently of the strength and extent of ion retention by mineral surfaces. Recent developments in Artificial Intelligence (AI) offer a new avenue to replace SCM solvers and fitting algorithms with trained AI surrogates. Unfortunately, there is a lack of a standardized dataset covering a wide range of SCM parameter values available for AI exploration and training–a gap filled by this study. Here, we described the computational pipeline to generate synthetic SCM data and discussed approaches to transform this dataset into AI-learnable input. First, we used this pipeline to generate a synthetic dataset of electrostatic properties for a broad range of the prototypical oxide/electrolyte interfaces. The next step is to extend this dataset to include complex radionuclide sorption and complexation, and finally, to provide trained AI architectures able to infer SCMs parameter values rapidly from experimental data. Here, we illustrated the AI-surrogate development using the ensemble learning algorithms, such as Random Forest and Gradient Boosting. These surrogate models allow a rapid prediction of the SCM model parameters, do not rely on an initial guess, and guarantee convergence in all cases.

Li, Chunhui↗
DOE OSTI2021

Climatology of Linear Mesoscale Convective System Morphology in the United States based on Random Forests Method

This study uses machine learning methods, specifically the random forest (RF), on a radar-based mesoscale convective system (MCS) tracking dataset to classify the five types of linear MCS morphology in the contiguous United States during the period 2004-2016. The algorithm is trained using radar- and satellite-derived spatial and morphological parameters, and reanalysis environmental information from 5-26yr manually identified nonlinear and five linear MCS modes. The algorithm is then used to automate the classification of linear MCSs over 8 years with high accuracy, providing a systematic, long-term climatology of linear MCSs. Results reveal that nearly 40% of MCSs are classified as linear MCSs, in which half of the linear events belong to the type of system having a leading convective line. The occurrence of linear MCSs shows large annual and seasonal variations. On average, 113 linear MCSs occur annually during the warm season (through March to October), with most of these events clustered from May through August in the central eastern Great Plains. MCS characteristics, including duration, propagation speed, orientation, and system cloud size, have large variability among the different linear modes. The systems having a trailing convective line and the systems having a back-building area of convection typically move more slowly and have higher precipitation rate, and thus have higher potential in producing extreme rainfall and flash flooding. Analysis of the environmental conditions associated with linear MCSs show that the storm-relative flow is of most importance in determining the organization mode of linear MCSs.

Cui, Wenjun↗
DOE OSTI2023

Domain Adaptation for Measurements of Strong Gravitational Lenses

Upcoming surveys are predicted to discover galaxy-scale strong lenses on the order of 10\textsuperscript{5}, making deep learning methods necessary in lensing data analysis. Currently, there is insufficient real lensing data to train deep learning algorithms, but the alternative of training only on simulated data results in poor performance on real data. Domain Adaptation may be able to bridge the gap between simulated and real datasets. We utilize domain adaptation for the estimation of Einstein radius ($\Theta_E$) in simulated galaxy-scale gravitational lensing images with different levels of observational realism. We evaluate two domain adaptation techniques - Domain Adversarial Neural Networks (DANN) and Maximum Mean Discrepancy (MMD). We train on a source domain of simulated lenses and apply it to a target domain of lenses simulated to emulate noise conditions in the Dark Energy Survey (DES). We show that both domain adaptation techniques can significantly improve the model performance on the more complex target domain dataset. This work is the first application of domain adaptation for a regression task in strong lensing imaging analysis. Our results show the potential of using domain adaptation to perform analysis of future survey data with a deep neural network trained on simulated data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Domain Adaptation for Measurements of Strong Gravitational Lenses

Upcoming surveys are predicted to discover galaxy-scale strong lenses on the order of $10^5$, making deep learning methods necessary in lensing data analysis. Currently, there is insufficient real lensing data to train deep learning algorithms, but the alternative of training only on simulated data results in poor performance on real data. Domain Adaptation may be able to bridge the gap between simulated and real datasets. We utilize domain adaptation for the estimation of Einstein radius ($\Theta_E$) in simulated galaxy-scale gravitational lensing images with different levels of observational realism. We evaluate two domain adaptation techniques - Domain Adversarial Neural Networks (DANN) and Maximum Mean Discrepancy (MMD). We train on a source domain of simulated lenses and apply it to a target domain of lenses simulated to emulate noise conditions in the Dark Energy Survey (DES). We show that both domain adaptation techniques can significantly improve the model performance on the more complex target domain dataset. This work is the first application of domain adaptation for a regression task in strong lensing imaging analysis. Our results show the potential of using domain adaptation to perform analysis of future survey data with a deep neural network trained on simulated data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

A Deep Neural Network for Simultaneous Estimation of b Jet Energy and Resolution

We describe a method to obtain point and dispersion estimates for the energies of jets arising from b quarks produced in proton–proton collisions at an energy of $\sqrt{s}=13\,\text {TeV} $ at the CERN LHC. The algorithm is trained on a large sample of simulated b jets and validated on data recorded by the CMS detector in 2017 corresponding to an integrated luminosity of 41 $\,\text {fb}^{-1}$. A multivariate regression algorithm based on a deep feed-forward neural network employs jet composition and shape information, and the properties of reconstructed secondary vertices associated with the jet. The results of the algorithm are used to improve the sensitivity of analyses that make use of b jets in the final state, such as the observation of Higgs boson decay to $\hbox {b}\bar{\hbox {b}}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

First Impressions: Early-time Classification of Supernovae Using Host-galaxy Information and Shallow Learning

Substantial effort has been devoted to the characterization of transient phenomena from photometric information. Automated approaches to this problem have taken advantage of complete phase coverage of an event, limiting their use for triggering rapid follow-up of ongoing phenomena. In this work, we introduce a neural network with a single recurrent layer designed explicitly for early photometric classification of supernovae (SNe). Our algorithm leverages transfer learning to account for model misspecification, host-galaxy photometry to solve the data-scarcity problem soon after discovery, and a custom weighted loss to prioritize accurate early classification. We first train our algorithm using state-of-the-art transient and host-galaxy simulations, then adapt its weights and validate it on the spectroscopically confirmed SNe Ia, SNe II, and SNe Ib/c from the Zwicky Transient Facility Bright Transient Survey. On observed data, our method achieves an overall accuracy of 82% ± 2% within 3 days of an event’s discovery, and an accuracy of 87% ± 5% within 30 days of discovery. At both early and late phases, our method achieves comparable or superior results to the leading classification algorithms with a simpler network architecture. These results help pave the way for rapid photometric and spectroscopic follow-up of scientifically valuable transients discovered in massive synoptic surveys.

79 ASTRONOMY AND ASTROPHYSICS↗