Search NASA⌕ Search

SEARCH · Search NASA

Results for “deep generative models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Coupled Deep Learning Model for Estimating Surface NO 2 Levels from Remote Sensing Data: 15-Year Study Over the Contiguous United States

This study proposes a novel two-step deep learning (DL) model for estimating surface NO 2 concentrations using satellite data over the contiguous United States (CONUS) from 2005 to 2019. The first phase of the model uses partial convolutional neural network (PCNN), an advanced DL model that accurately imputes gaps between surface NO 2 stations and creates 5,478 daily-mean NO 2 grids (PCNN-NO 2 ) of the 2005-2019 period over the study area. We then feed the PCNN-NO 2 , along with other predictor variables, into a deep neural network (DNN) to estimate surface NO 2 levels, achieving exceptional performance with a correlation coefficient of 0.975 to 0.978, a mean absolute bias of 0.99 ppb to 1.38 ppb, and a root mean square error of 1.47 ppb to 1.97 ppb. Spatial cross-validation results also indicate strong spatial performance of PCNN-DNN surface NO 2 estimates. In addition to its accurate estimates, the PCNN-DNN model consistently generates estimated NO 2 grids without any missing values, improving the quality of various applications such as emission reduction strategies and public health studies. Between 2005 and 2019, the 5,478 daily estimated NO 2 grids over the CONUS reveal significant reductions in NO 2 levels in fourteen major urban environments: Washington D.C. (-43%), New York (-45%), Los Angeles (-38%), Chicago (-25%), Boston (-43%), Houston (-34%), Dallas (-40%), Philadelphia (-41%), Phoenix (-38%), Detroit (-20%), Denver (-23%), Atlanta (-0.7%), Cincinnati (-38%), and Pittsburgh (-56%). Furthermore, the study shows that the denser urban regions that in-situ stations are installed in, the higher the difference between in-situ observations and regional-mean NO 2 levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Realistic galaxy image simulation via score-based generative models

ABSTRACT We show that a denoising diffusion probabilistic model (DDPM), a class of score-based generative model, can be used to produce realistic mock images that mimic observations of galaxies. Our method is tested with Dark Energy Spectroscopic Instrument (DESI) grz imaging of galaxies from the Photometry and Rotation curve OBservations from Extragalactic Surveys (PROBES) sample and galaxies selected from the Sloan Digital Sky Survey. Subjectively, the generated galaxies are highly realistic when compared with samples from the real data set. We quantify the similarity by borrowing from the deep generative learning literature, using the ‘Fréchet inception distance’ to test for subjective and morphological similarity. We also introduce the ‘synthetic galaxy distance’ metric to compare the emergent physical properties (such as total magnitude, colour, and half-light radius) of a ground truth parent and synthesized child data set. We argue that the DDPM approach produces sharper and more realistic images than other generative methods such as adversarial networks (with the downside of more costly inference), and could be used to produce large samples of synthetic observations tailored to a specific imaging survey. We demonstrate two potential uses of the DDPM: (1) accurate inpainting of occluded data, such as satellite trails, and (2) domain transfer, where new input images can be processed to mimic the properties of the DDPM training set. Here we ‘DESI-fy’ cartoon images as a proof of concept for domain transfer. Finally, we suggest potential applications for score-based approaches that could motivate further research on this topic within the astronomical community.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Enhancing charge ratio sensitivity to hadronization effects via jet selections on resolved SoftDrop splitting

The study of quantum chromodynamics (QCD) at ultrarelativistic energies can be performed in a controlled environment through lepton-hadron deep inelastic scatterings. In such collisions, the high-energy partonic emissions that follow from the ejected hard partons are accurately described by perturbative QCD. However, the lower energy scales at which quarks and gluons experience color confinement, i.e., hadronization mechanism, fall outside the validity regions for perturbative calculations, requiring phenomenological models tuned to data to describe it. As such, hadronization physics cannot be currently derived from first principles alone. Monte Carlo event generators are useful tools to describe these processes as they simulate both the perturbative and the nonperturbative interactions, with model-dependent energy scales that control parton dynamics. This work employs jets—experimental reconstructions of final-state particles likely to have a common partonic origin—to inspect this transition further. Although originally proposed to circumvent hadronization effects, we show that jets can be utilized as probes of nonperturbative phenomena via their substructure. The charge correlation ratio was recently shown to be sensitive to hadronization effects. Our work further improves this sensitivity to nonperturbative scales by introducing a new selection based on the relative placement of the within the clustering tree, defined as the unclustering that resolves the jet’s leading charged particles. Published by the American Physical Society 2025

Apolinário, Liliana (ORCID:0000000335009681)↗
DOE OSTI2025

Towards Exascale Astrophysics of Mergers and Supernovae (TEAMS)

The TEAMS project brought together cutting-edge simulations, theoretical insights, and collaborative efforts to deepen our understanding of some of the universe’s most extreme phenomena—supernovae, neutron star mergers, and the powerful signals they emit. Using one of the largest suites of 3D supernova simulations ever conducted, researchers uncovered new insights into how massive stars explode, how those explosions vary by stellar mass, and what conditions lead to the birth of neutron stars or black holes. They also studied the radiation and gravitational wave signals emitted during these events, revealing how future observations can be used to uncover what happens deep inside collapsing stars. The team developed improved tools for modeling how light and neutrinos behave in such explosive environments, enabling more accurate predictions of what astronomers might observe. Work also explored how the chemical composition and geometry of kilonovae—the visible explosions that follow neutron star mergers—influence their signals and can reveal the origins of heavy elements like gold. These efforts not only advanced scientific knowledge, but also trained a new generation of researchers at the intersection of astrophysics, computational science, and nuclear theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Control Parameter Sensitivity Study for Inverter-Based-Resource Dominated Grids: A Small Signal Stability Approach and Framework

The growing adoption of renewable energy is driving the prevalence of inverter-based resources (IBRs) within power grids. Future power grids will integrate both grid-following IBRs (GFM-IBRs) and grid-forming IBRs (GFL-IBRs) alongside synchronous generators. Therefore, it is crucial to perform stability studies that account for all components and especially control interactions related to IBRs. Extensive research has performed to study the IBR-related stability, however, the sensitivity study of IBRs' control parameters on system stability has not been adequately studied yet, especially from a systematic way. Therefore, this paper conducts a small signal stability analysis for a generic grid with multiple types of resources and develops an analytical framework for assessing the sensitivity of control parameters affecting stability margins. To achieve that, the non-autonomous reduced-order non-linear dynamic model is developed for a generic power system with multiple synchronous generator-based resources (SGBRs), GFM-IBRs, and GFL-IBRs. Based on the analytic model, a systematic framework for parametric sensitivity on systems' asymptotic stability is developed. A parameter sensitivity analysis based on eigenvalue methods is proposed. The impact of the droop controllers of GFM-IBRs, PQ-dispatch and the PLL controller of GFL-IBR on the system asymptotic stability is discussed. This sensitivity study is aiming to provide deep insights on control parameters' impact on system stability, and gives direction for parameter tuning in case of instability.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

A Generic Study of High-Level Radioactive Waste Isolation in Crystalline Rock - 19633

This paper is based on a numerical study aimed at predicting long-term (1 Ma period) placement room performance of a generic site for a Deep Geologic Repository (DGR) of used nuclear fuel in a crystalline rock setting. As part of the study, coupled Thermo-Hydro-Mechanical (THM) processes were analyzed in a sequence of bounding numerical simulations of rare, strong earthquakes, advancing and retreating glacial ice loading, extreme repository-induced effects including used-fuel canister heat generation and repository gas pressure generation, and considering long-term rock strength degradation. The details of the THM modeling approach, and the selection and evaluation of the poro-mechanical parameters used in the analyses are described. The results of these analyses are presented and compared with results of analyses where evolution of pore pressure due to temperature change and pore pressure dissipation were not considered. The sensitivity of the response to a variation of poro-elastic parameters used in the analyses is discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Demystifying the Resilience of Large Language Models: An End-to-End Perspective

Deep neural networks are known to be resilient to random bit-wise faults in their parameters. However, this resilience has primarily been established through evaluations of classification models. The extent to which this claim holds for large-language models remains underexplored. In this work, we conduct an extensive measurement study on the impact of random bitwise faults in commercial-scale language models. We perform an in-depth analysis of the resulting generation outputs. We first expose that these language models are not truly resilient to random bit-flips. While aggregate metrics such as accuracy may suggest resilience, an in-depth inspection of the generated outputs shows significant degradation in text quality. Our analysis also shows that tasks requiring more complex reasoning suffer more from performance and quality degradation. Moreover, we extend our analysis to models with augmented reasoning capabilities, such as Chain-of-Thought or Mixture of Experts architectures, and characterize their failure scenarios under random bit-flips.

Sun, Yu↗
DOE OSTI2022

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

Efficient methods for searching the chemical space of molecular compounds are needed to automate and accelerate the design of new functional molecules such as pharmaceuticals. Given the high cost in both resources and time for experimental efforts, computational approaches play a key role in guiding the selection of promising molecules for further investigation. Here, we construct a workflow to accelerate design by combining approximate quantum chemical methods [i.e. density-functional tight-binding (DFTB)], a graph convolutional neural network (GCNN) surrogate model for chemical property prediction, and a masked language model (MLM) for molecule generation. Property data from the DFTB calculations are used to train the surrogate model; the surrogate model is used to score candidates generated by the MLM. The surrogate reduces computation time by orders of magnitude compared to the DFTB calculations, enabling an increased search of chemical space. Furthermore, the MLM generates a diverse set of chemical modifications based on pre-training from a large compound library. We utilize the workflow to search for near-infrared photoactive molecules by minimizing the predicted HOMO-LUMO gap as the target property. Our results show that the workflow can generate optimized molecules outside of the original training set, which suggests that iterations of the workflow could be useful for searching vast chemical spaces in a wide range of design problems.

Blanchard, Andrew↗
DOE OSTI2021

Geothermal Play-Fairway Analysis of Washington State Prospects: Final Report

The Washington State Geothermal Play-Fairway Analysis overcomes the exploration challenges posed by dense vegetation, glacial deposits, and extreme precipitation. The geothermal play-fairways we target are locations where heat, permeability, and saturated porosity are present in sufficient volume to provide adequate heat exchange at depths accessible by modern drilling technology. The three study areas lie along the Cascade Range magmatic arc and are near Mount Baker, Mount St. Helens, and the Wind River Valley. The seven-year project is divided into three phases. In Phase 1 we build on a previous statewide assessment of geothermal resources and develop an initial modeling approach. The results are a series of favorability, uncertainty, and risk maps for three targeted study areas. Based on these initial results, we collect new geologic and geophysical data to further refine our modeling and reduce exploration uncertainty in Phase 2. We improve the modeling method to handle the new data and update the favorability, uncertainty, and risk maps. We also update the conceptual geothermal resource models. In Phase 3 we validate our modeling approach by drilling two temperature-gradient holes and collecting and analyzing core, image logs, and new geochemistry. Our modeling approach improves on an earlier statewide method through a more-rigorous and detailed assessment of heat and permeability. Permeability potential is assessed through geomechanical modeling of the deformation that can generate and maintain reservoir porosity and permeability. Metrics to inform heat potential include temperature-gradient wells, which are sparse in Washington; proximity of Quaternary volcanic vents and young intrusive rock; spring temperature; and reservoir temperature inferred from geothermometry. We weight the individual components using an expert-guided approach known as the Analytical Hierarchy Process. During Phase 2 we also develop a fluid-filled fracture model, and an infrastructure model that helps to delineate areas which are more favorable for geothermal development based on proximity to transmission lines, elevation, land ownership and use restrictions, and availability of process water. New geologic and geophysical data is collected during Phase 2 in each of our three main study areas. At Mount Baker and north of Mount St. Helens we conduct 1:24,000-scale geologic mapping and lidar analysis to better constrain the location and character of surface faults; detailed mapping in the Wind River Valley was completed just prior to the start of this project. Ages of intrusive rocks are determined with 40 Ar/ 39 Ar geochronology, though all of our samples are Miocene or older. We collect ground based gravity observations (a total of 1,580 new stations) in all of our study areas and ground-based magnetic lines (a total of 93 km) at Mount Baker. These data are combined with existing gravity and aeromagnetic data and used to constrain fault locations and geometry. Two to three cross sections are constructed at each study area using the mapped surface geology and forward-modeling of the gravity and magnetic data; these cross sections form the basis for our updated conceptual models. We collect magnetotelluric surveys at Mount Baker and Mount St. Helens and these data are inverted to form a resistivity model from the surface to about 10 km depth; each model shows conductive zones that can be interpreted as upwelling geothermal fluids. At Mount St. Helens we deploy a passive seismic array and use the newly detected events to refine the location of the Saint Helens seismic zone. We also employ ambient-noise tomography to develop a detailed seismic-velocity model for the study area and use this model to help constrain our cross sections and conceptual model. Based on the new data collected during Phase 2—and our updated models—we develop a campaign of temperature-gradient holes and core analysis to validate our modeling in Phase 3. Drill hole MB76-31 is located near Little Park Creek, 11 km west-southwest of the summit of Mount Baker, and is 1,471 ft deep. About 410 ft of core from the lower portion of the hole—and image logs from ~175 ft below ground surface to the bottom—are collected and analyzed. Water samples are collected and processed for geothermometry. Drill hole MSH17-24 is located along upper Schultz Creek, 16 km north-northeast of Mount St. Helens and has core from 470 ft to the bottom at 1,053 ft. We did not collect image logs due to borehole stability concerns, but water samples are collected and analyzed for geothermometry. Repeat temperature-gradient measurements are made at both sites and thermal conductivity is measured from core samples. At MB76-31, the equilibrated temperature gradient of 64°C/km and calculated heat flow of 141–159 mW/m 2 is more than twice the regional average. Detailed mapping and analysis of the core, coupled with correlation to the image logs, indicates a history of permeability generation consistent with our predictions of high permeability. Because the site has high favorability in the Phase 2 model, we consider the results a positive validation of the modeling. At site MSH17-24, the equilibrated temperature gradient of ~15°C/km and calculated heat flow of 41–43 mW/m 2 are similar to regional. Geochemical analysis of the water samples indicates a meteoric source without any geothermal component. Detailed outcrop-based mapping of fault exposures near the drill site and analysis of image logs from nearby boreholes indicates a history of permeability generation consistent with our predictions. Because the site has low favorability in the Phase 2 model, we consider the results a positive validation of the modeling. Together, the two sites provide a reasonably positive validation of the Phase 2 modeling and should encourage future use of this modeling approach.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Defect characterization and charge transport measurements in high-resolution Ni/n-4H-SiC Schottky barrier radiation detectors fabricated on 250 μ m epitaxial layers

Advances in the growth processes of 4H-SiC epitaxial layers have led to the continued expansion of epilayer thickness, allowing for the detection of more penetrative radioactive particles. In this work, we report the fabrication and characterization of high-resolution Schottky barrier radiation detectors on 250 μm thick n-type 4H-SiC epitaxial layers, the highest reported thickness to date. Several 8 × 8 mm 2 detectors were fabricated from a diced 100 mm diameter 4H-SiC epitaxial wafer grown on a conductive 4H-SiC substrate with a mean micropipe density of 0.11 cm -2 From the Mott–Schottky plots, the effective doping concentration was found to be in the range (0.95–1.85) × 10 14 cm -3 , implying that full depletion could be achieved at ~5.7 kV (0.5 MV/cm at the interface). The current-voltage characteristics demonstrated consistently low leakage current densities of 1–3 nA/cm 2 at a reverse bias of -800 V. This resulted in the pulse-height spectra generated using a 241Am alpha source (5486 keV) manifesting an energy resolution of less than 0.5% full width at half maximum (FWHM) for all the detectors at -200 V. The charge collection efficiencies (CCEs) were measured to be 98–99% with no discernable correlation to the energy resolution. A drift-diffusion model fit to the variation of CCE as a function of bias voltage, revealed a minority carrier diffusion length of ~10 μm. Deep level transient spectroscopy measurements on the best resolution detector revealed that the excellent performance was the result of having ultralow concentrations of the order of 1011 cm-3 lifetime limiting defects—Z 1/2 and EH 6/7 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Where does streamwater come from in low-relief forested watersheds? A dual-isotope approach

The time and geographic sources of streamwater in low-relief watersheds are poorly understood. This is partly due to the difficult combination of low runoff coefficients and often damped streamwater isotopic signals precluding traditional hydrograph separation and convolution integral approaches. Here we present a dual-isotope approach involving 18 O and 2 H of water in a low-angle forested watershed to determine streamwater source components and then build a conceptual model of streamflow generation. We focus on three headwater lowland sub-catchments draining the Savannah River Site in South Carolina, USA. Our results for a 3-year sampling period show that the slopes of the meteoric water lines/evaporation water lines (MWLs/EWLs) of the catchment water sources can be used to extract information on runoff sources in ways not considered before. Our dual-isotope approach was able to identify unique hillslope, riparian and deep groundwater, and streamflow compositions. Thus, the streams showed strong evaporative enrichment compared to the local meteoric water line (δ 2 H = 7.15 · δ 18 O +9.28‰) with slopes of 2.52, 2.84, and 2.86. Based on the unique and unambiguous slopes of the EWLs of the different water cycle components and the isotopic time series of the individual components, we were able to show how the riparian zone controls baseflow in this system and how the riparian zone "resets" the stable isotope composition of the observed streams in our low-angle, forested watersheds. Although this approach is limited in terms of quantifying mixing percentages between different end-members, our dual-isotope approach enabled the extraction of hydrologically useful information in a region with little change in individual isotope time series.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

CT Scans of Cores Metadata, Utqiagvik (Barrow), Alaska, 2015

Individual ice cores were collected from Barrow Environmental Observatory in Barrow, Alaska, throughout 2013 and 2014. Cores were drilled along different transects to sample polygonal features (i.e. the trough, center and rim of high, transitional and low center polygons). Most cores were drilled around 1 meter in depth and a few deep cores were drilled around 3 meters in depth. Three-dimensional images of the frozen cores were constructed using a medical X-ray computed tomography (CT) scanner. TIFF files can be uploaded to ImageJ (an open-source imaging software) to examine soil structure and soil densities within each core.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) 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↗
NASA NTRS1975

Seismically induced modification of lunar surface features

The formation of large impact craters and basins produced not only large volumes of ejecta but also catastrophic seismic waves. Theoretical models, extrapolation of terrestrial explosion data, and extrapolation of lunar impact data suggest surface displacements of 1-10 m at four crater radii from a Copernicus-size impact (4 x 10 to the 30th power ergs). Independent estimates of impact-generated stresses indicate that regions within 4 crater radii of an impact will receive shock waves with pressures exceeding 1 kbar. Greater areas also may receive shock effects as elastic waves following deep ray paths transform into shock waves near the surface. Additional seismic energy will be generated by impacts from secondary ejecta. The resulting large and long-lasting surface movement may contribute to the subdued appearance of the continuous ejecta blanket and secondary craters around large impact craters and to the degradation of small craters outside these zones.

Schultz, P. H.↗
NASA NTRS2016

A Quantum-Assisted Algorithm for Sampling Applications in Machine Learning

An increase in the efficiency of sampling from Boltzmann distributions would have a significant impact in deep learning and other machine learning applications. Recently, quantum annealers have been proposed as a potential candidate to speed up this task, but several limitations still bar these state-of-the-art technologies from being used effectively. One of the main limitations is that, while the device may indeed sample from a Boltzmann-like distribution, quantum dynamical arguments suggests it will do so with an instance-dependent effective temperature, different from the physical temperature of the device. Unless this unknown temperature can be unveiled, it might not be possible to effectively use a quantum annealer for Boltzmann sampling. In this talk, we present a strategy to overcome this challenge with a simple effective-temperature estimation algorithm. We provide a systematic study assessing the impact of the effective temperatures in the learning of a kind of restricted Boltzmann machine embedded on quantum hardware, which can serve as a building block for deep learning architectures. We also provide a comparison to k-step contrastive divergence (CD-k) with k up to 100. Although assuming a suitable fixed effective temperature also allows to outperform one step contrastive divergence (CD-1), only when using an instance-dependent effective temperature we find a performance close to that of CD-100 for the case studied here. We discuss generalizations of the algorithm to other more expressive generative models, beyond restricted Boltzmann machines.

Perdomo-Ortiz, Alejandro↗
DOE OSTI2026

A New Window into the Baryon Cycle at Cosmic Noon with Line Intensity Mapping: Forecasts for auto- and cross-correlations in [CII]-158$μ$m, HI 21 cm, CO$_{J+1\rightarrow J}$, and H$α$ galaxies

Across the peak of cosmic star formation at $z\sim1-2$, inflow, processing, and feedback drive rapid changes in the spatial distribution and chemical composition of baryons in galaxies and surrounding reservoirs; this baryon cycle can be tomographically mapped by line intensity mapping (LIM) of atomic hydrogen, ionized carbon, and carbon monoxide. We present a simulation-based forecasting framework for detecting auto- and cross-power spectra between spectroscopic surveys of four such tracers at $z\sim0.5-1.7$ mapping the same deep field - TIM, EoRSpec/FYST, MeerKAT, & Euclid. We forward-model 3-D distributions for these tracers from magnetohydrodynamic simulations, directly capturing the two-halo, one-halo, and shot statistics without relying on analytical decompositions. We further detail a signal-to-noise formalism, tailored to LIM surveys with highly anisotropic geometries and Fourier-space coverage. We demonstrate that galaxy cross-correlations will be the dominant discovery channel for current-generation surveys. These instruments will detect the auto-spectra for CO and HI 21 cm and the CO $\times$ 21 cm cross-spectrum at modest S/N $\sim 1-10$, while placing upper limits on the [CII]-158$μ$m signals. [CII], CO, and HI LIM will be $\sim3-30\times$ ($0.5-1.5$ dex) more sensitive to cross-correlation with the Euclid survey, however, than their respective auto-correlations, constraining all three models of line emission at high significance (S/N $\sim 10-40$) within this decade. Finally, we formulate a staged instrumental trajectory with planned or reasonable improvements, including the as-proposed SKA-Mid. We forecast advancing the per-$k$-mode sensitivities of each auto-, galaxy-line, and line-line spectrum by several orders of magnitude, enabling new percent- and sub-percent level constraints on cosmology and the redshift evolution of star formation and the baryon cycle.

Agrawal, Shubh [Pennsylvania U., Dept. Math.]↗
DOE OSTI2024

Advanced Cross Section Library Generation using Reduced Order Models

Deterministic neutronics calculations rely on multigroup neutron cross section libraries, which consist of databases of tabulated values, used to calculate the neutron cross sections through multivariate linear interpolation. However, interpolation of the multidimensional cross section data becomes memory inefficient and time consuming as the number of tabulations increases, significantly slowing down the neutronics calculation, especially in the case of microscopic cross section libraries where every isotope (on the order of hundreds) has its own set of specific reactions and cross sections. In order to address this challenge, this work constructs efficient and robust reduced-order models (ROMs) of the multi-group cross sections to support the Griffin simulation of high-temperature gas-cooled reactors (HTGRs). The first part of the study investigates the linearity of the multigroup cross section data across isotopes, reaction types, and energy groups on pre-generated datasets for the purpose of dimensionality reduction. Secondly, a down-selection of ROM techniques is presented on representative classical machine learning (ML) techniques, including variants of linear regression, kernel-based methods, tree-based algorithms, and artificial neural networks. The selection criteria jointly consider the memory efficiency, predictive accuracy, prediction speed, and scalability in comparison to the multidimensional interpolation. Among all the ML techniques, deep neural networks (DNNs) have proven to be the best selection with sufficient accuracy, high robustness, good memory efficiency, great scalability, and superior flexibility. DNNs have been trained for all isotopes in this work and systematic Griffin testing is ongoing to ensure the feasibility of this ROM technique for predicting cross section and reducing memory requirements without a significant sacrifice in computational performance.

42 - ENGINEERING↗
DOE OSTI2024

Reduce-Order Modeling of Multigroup Neutron Cross Sections for High-Temperature Gas-cooled Reactors

Deterministic neutronics calculations rely on multigroup neutron cross section libraries, which usually consists of a database of tabulated values, used to calculate the cross sections through multivariate linear interpolation. However, interpolation of the multidimensional cross section data becomes memory inefficient and time consuming as the number of tabulations increases, significantly slowing down the neutronics calculation, especially in the case of micro cross section libraries where every isotope (on the order of hundreds) has its own set of specific reactions and cross sections. To address this challenge, this work constructs efficient and robust reduced-order models (ROMs) of the multi-group cross sections to support the Griffin simulation of high-temperature gas-cooled reactors (HTGRs). The first part of the study investigates the linearity of the multi-group cross section data across isotopes, reaction types and energy groups on pre-generated datasets for the purpose of dimensionality reduction. Secondly, a down-selection of ROM techniques is presented on representative classical machine learning (ML) techniques, including variants of linear regression, kernel-based methods, tree-based algorithms, and artificial neural networks. The selection criteria jointly consider the memory efficiency, predictive accuracy, prediction speed, and scalability in comparison to the multidimensional interpolation. Among all the ML techniques, deep neural networks (DNNs) have proven to be the best selection with sufficient accuracy, high robustness, good memory efficiency, great scalability, and superior flexibility. DNNs for have been trained for all isotopes in this work and systematic Griffin testing is ongoing at this moment to ensure the feasibility of this ROM technique for cross section predictions.

42 - ENGINEERING↗
DOE OSTI2021

One‐Pot Synthesis of Xanthone by Carbonylative Suzuki Coupling Reaction

Abstract Xanthone derivatives have a dibenzo‐y‐pyrone scaffold which has gained great interest in Medicinal Chemistry due to their diverse biological activities. Usually, its synthesis requires multi‐step synthetic routes using harsh conditions and high catalyst loadings. In this communication, we report for the first time a one‐pot synthesis of the xanthone scaffold based on a carbonylative Suzuki coupling. Iodophenol and (2‐methoxyphenyl)boronic acid were coupled under carbon monoxide, generated from a carbon monoxide surrogate. An experimental data‐based model was built to guide the reaction optimization. The optimized conditions were 1 mol% of a pincer complex as palladium catalyst, 5 equivalents of K 2 CO 3 as base, and DMF:water (7 : 3) as solvent. The robustness of the synthetic method, namely in terms of the reactants scope, was also evaluated. This approach provided the xanthone scaffold in high yields and provided a deep insight into the carbonylative Suzuki couplings.

Loureiro, Daniela R. P.↗