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DOE OSTI2020

Accelerating massively parallel hemodynamic models of coarctation of the aorta using neural networks

Comorbidities such as anemia or hypertension and physiological factors related to exertion can influence a patient’s hemodynamics and increase the severity of many cardiovascular diseases. Observing and quantifying associations between these factors and hemodynamics can be difficult due to the multitude of co-existing conditions and blood flow parameters in real patient data. Machine learning-driven, physics-based simulations provide a means to understand how potentially correlated conditions may affect a particular patient. Here, we use a combination of machine learning and massively parallel computing to predict the effects of physiological factors on hemodynamics in patients with coarctation of the aorta. We first validated blood flow simulations against in vitro measurements in 3D-printed phantoms representing the patient’s vasculature. We then investigated the effects of varying the degree of stenosis, blood flow rate, and viscosity on two diagnostic metrics – pressure gradient across the stenosis (ΔP) and wall shear stress (WSS) - by performing the largest simulation study to date of coarctation of the aorta (over 70 million compute hours). Using machine learning models trained on data from the simulations and validated on two independent datasets, we developed a framework to identify the minimal training set required to build a predictive model on a per-patient basis. We then used this model to accurately predict ΔP (mean absolute error within 1.18 mmHg) and WSS (mean absolute error within 0.99 Pa) for patients with this disease.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Genetic program activity delineates risk, relapse, and therapy responsiveness in multiple myeloma

Despite recent advancements in the treatment of multiple myeloma (MM), nearly all patients ultimately relapse and many become refractory to multiple lines of therapies. Therefore, we not only need the ability to predict which patients are at high risk for disease progression but also a means to understand the mechanisms underlying their risk. Here, we report a transcriptional regulatory network (TRN) for MM inferred from cross-sectional multi-omics data from 881 patients that predicts how 124 chromosomal abnormalities and somatic mutations causally perturb 392 transcription regulators of 8549 genes to manifest in distinct clinical phenotypes and outcomes. We identified 141 genetic programs whose activity profiles stratify patients into 25 distinct transcriptional states and proved to be more predictive of outcomes than did mutations. The coherence of these programs and accuracy of our network-based risk prediction was validated in two independent datasets. We observed subtype-specific vulnerabilities to interventions with existing drugs and revealed plausible mechanisms for relapse, including the establishment of an immunosuppressive microenvironment. Investigation of the t(4;14) clinical subtype using the TRN revealed that 16% of these patients exhibit an extreme-risk combination of genetic programs (median progression-free survival of 5 months) that create a distinct phenotype with targetable genes and pathways.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations

Continuum-scale material deformation models, such as crystal plasticity (CP), can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e. mesoscale) models. The procedure to generate and extract the relevant information is however typically complex and ad hoc, involving decision and intervention by domain experts, leading to long development times. In this study, we develop a principled approach for calibration of continuum-scale models using lower scale information by representing a CP flow rule as a Gaussian process model. This representation allows for efficient parameter space exploration, guided by the uncertainty embedded in the model through a process known as Bayesian optimization (BO). We demonstrate a semi-autonomous BO loop which instantiates discrete dislocation dynamics simulations whose initial conditions are automatically chosen to optimize the uncertainty of a model CP flow rule. Our self-guided computational pipeline efficiently generated a dataset and corresponding model whose error, uncertainty, and physical feature sensitivities were validated with comparison to an independent dataset four times larger, demonstrating a valuable and efficient active learning implementation readily transferable to similar material systems.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Photovoltaic (PV) System Levelized Cost of Energy (LCOE) Evaluation with Grid Support Function Valuation and Service Lifetime Estimation

Photovoltaic (PV) systems play a critical role in renewable energy resource grid integration, and levelized cost of energy (LCOE) is commonly used to evaluate PV system feasibility in modern power grids. In this work, a revised PV system LCOE calculation model is derived to quantify the potential of LCOE reduction. Particularly, the grid support functions are valuated to offset the investment and operation costs of PV systems, which thereby reduces the LCOE. Meanwhile, PV system service lifetime is also estimated with the derived PV inverter reliability model, considering the critical components (i.e., semiconductor devices and capacitors). The case studies with field datasets are conducted to validate the effectiveness of the developed LCOE calculation model.

Zhao, Shijia↗

DOE OSTI2023

Burst Pressure Solutions of Thin and Thick-Walled Cylindrical Vessels

Pressure vessels (PVs) are widely used in the energy industry. Accurate burst pressure is critical to structural design and safe operation for both thin and thick-walled PVs. The traditional strength theories utilized a single-parameter material property, such as the yield stress or the ultimate tensile stress (UTS) to develop failure models for determining the yield or ultimate pressure carrying capacity in the PV design. The UTS-based Barlow formula is a typical burst pressure model developed from the Tresca strength theory that provides the basis for developing regulation rules and failure models for different industry design codes, such as ASME BPVC, ASME B31.3, and ASME B31G, among others. In order to reduce the conservatism of the Tresca strength model, ASME BPVC recently adapted failure models developed from the von Mises strength theory for the PV design and analysis. It has been commonly accepted that the burst pressure of pipelines depends on the UTS and strain hardening exponent, n, of the pipeline steel. An average shear stress yield theory was thus developed, and the Zhu-Leis solution of burst pressure was obtained as a function of UTS and n for thin-walled line pipes. Experiments showed that the Zhu-Leis solution provides an accurate, reliable prediction of burst pressure for defect-free thin-walled pipes. In order to extend the Zhu–Leis solution to thick-walled cylindrical PVs, this paper defined three new flow stresses, modified the traditional strength theories, and obtained three new burst pressure solutions that are valid for both thin and thick-walled cylindrical vessels. The proposed flow stresses are able to describe the tensile strength and the plastic flow response of PVs for a strain hardening steel. The associated strength theories were then developed in terms of the Tresca, von Mises, and Zhu-Leis yield criteria. From these new strength theories, three burst pressure solutions were obtained for thick-walled cylinders, where the von Mises solution is an upper bound prediction, the Tresca solution is a lower bound prediction, and the Zhu-Leis solution is an intermediate prediction of burst pressure for thick-walled cylinders. Lastly, the proposed burst pressure solutions were evaluated and validated by two large datasets of full-scale burst tests for thick-walled tubes and for thin-walled pipes.

42 ENGINEERING↗

DOE OSTI2024

Structure-aware annotation of leucine-rich repeat domains

Protein domain annotation is typically done by predictive models such as HMMs trained on sequence motifs. However, sequence-based annotation methods are prone to error, particularly in calling domain boundaries and motifs within them. These methods are limited by a lack of structural information accessible to the model. With the advent of deep learning-based protein structure prediction, existing sequenced-based domain annotation methods can be improved by taking into account the geometry of protein structures. We develop dimensionality reduction methods to annotate repeat units of the Leucine Rich Repeat solenoid domain. The methods are able to correct mistakes made by existing machine learning-based annotation tools and enable the automated detection of hairpin loops and structural anomalies in the solenoid. The methods are applied to 127 predicted structures of LRR-containing intracellular innate immune proteins in the model plant Arabidopsis thaliana and validated against a benchmark dataset of 172 manually-annotated LRR domains.

Xu, Boyan↗

DOE OSTI2025

Best Practices for Nuclear Experiment Data Preservation at Idaho National Laboratory: A Guide for Researchers and Reactor Operators

Preserving experimental data is essential for supporting advancements in nuclear science and ensuring the longevity of Idaho National Laboratory's contributions to reactor technology and safety. This report provides a comprehensive guide to best practices for experimental data management and preservation, focusing on standardized data formats, redundancy in storage, metadata documentation, and alignment with international standards. By following these recommendations, experimentalists and reactor operators can enhance the accessibility, reproducibility, and utility of critical datasets for regulatory review, validation computational methods, and future research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Triboelectric Nanogenerator Repeatability and Reproducibility Study

The development of triboelectric nanogenerators (TENGs) has largely focused on optimizing output performance, often at the expense of other critical research considerations such as the development of reliable technical procedures. In particular, the reliability of reported results—specifically repeatability and reproducibility—remains underexplored and is frequently limited to brief discussion within available literature. Without rigorous validation through repeatability and reproducibility studies, the credibility and broader applicability of reported findings remain uncertain. This study addresses this gap by systematically evaluating the repeatability and reproducibility of TENG performance data. Five polymer materials—Kapton, polyethylene (PE), polyethylene terephthalate (PET), polytetrafluoroethylene (PTFE), and polyvinylidene fluoride (PVDF)—were investigated across all pairwise combinations of 25 total combinations for the reproducibility study and three selected pairs of the 25 samples were selected for the repeatability study. For each TENG pairing, we analyzed the methodology, experimental procedures, and resulting performance data to quantify consistency and reliability. The objective of this work is to assess the validity of the collected dataset and determine whether the observed performance trends are consistent for use in future TENG design and optimization studies. Establishing reliable and reproducible data is essential for advancing the development of high-output TENG systems and ensuring their dependable implementation in practical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Prognostic analysis of high-flow nasal cannula therapy and non-invasive ventilation in mild to moderate hypoxemia patients and construction of a machine learning model for 48-h intubation prediction—a retrospective analysis of the MIMIC database

Background This study aims to investigate the clinical outcome between high-flow nasal cannula (HFNC) and non-invasive ventilation (NIV) therapy in mild to moderate hypoxemic patients on the first ICU day and to develop a predictive model of 48-h intubation. Methods The study included adult patients from the MIMIC III and IV databases who first initiated HFNC or NIV therapy due to mild to moderate hypoxemia (100 < PaO2/FiO2 ≤ 300). The 48-h and 30-day intubation rates were compared using cross-sectional and survival analysis. Nine machine learning and six ensemble algorithms were deployed to construct the 48-h intubation predictive models, of which the optimal model was determined by its prediction accuracy. The top 10 risk and protective factors were identified using the Shapley interpretation algorithm. Result A total of 123,042 patients were screened, of which, 673 were from the MIMIC IV database for ventilation therapy comparison (HFNC n = 363, NIV n = 310) and 48-h intubation predictive model construction (training dataset n = 471, internal validation set n = 202) and 408 were from the MIMIC III database for external validation. The NIV group had a lower intubation rate (23.1% vs. 16.1%, p = 0.001), ICU 28-day mortality (18.5% vs. 11.6%, p = 0.014), and in-hospital mortality (19.6% vs. 11.9%, p = 0.007) compared to the HFNC group. Survival analysis showed that the total and 48-h intubation rates were not significantly different. The ensemble AdaBoost decision tree model (internal and external validation set AUROC 0.878, 0.726) had the best predictive accuracy performance. The model Shapley algorithm showed Sequential Organ Failure Assessment (SOFA), acute physiology scores (APSIII), the minimum and maximum lactate value as risk factors for early failure and age, the maximum PaCO 2 and PH value, Glasgow Coma Scale (GCS), the minimum PaO 2 /FiO 2 ratio, and PaO 2 value as protective factors. Conclusion NIV was associated with lower intubation rate and ICU 28-day and in-hospital mortality. Further survival analysis reinforced that the effect of NIV on the intubation rate might partly be attributed to the other impact factors. The ensemble AdaBoost decision tree model may assist clinicians in making clinical decisions, and early organ function support to improve patients’ SOFA, APSIII, GCS, PaCO 2 , PaO 2 , PH, PaO 2 /FiO 2 ratio, and lactate values can reduce the early failure rate and improve patient prognosis.

Fu, Wei↗

DOE OSTI2024

MTS-VAE

This repository accompanies the work "Design of diverse, functional mitochondrial targeting sequences across eukaryotic organisms using variational autoencoder". It includes the datasets for model training, validation, and downstream analysis.

Mitochondria↗

NASA NTRS2006

Measurements of Unsteady Wake Interference Between Tandem Cylinders

A multi-phase, experimental study in the Basic Aerodynamics Research Tunnel at the NASA Langley Research Center has provided new insight into the unsteady flow interaction around cylinders in tandem arrangement. Phase 1 of the study characterized the mean and unsteady near-field flow around two cylinders of equal diameter using 2-D Particle Image Velocimetry (PIV) and hot-wire anemometry. These measurements were performed at a Reynolds number of 1.66 x 10(exp 5), based on cylinder diameter, and spacing-to-diameter ratios, L/D, of 1.435 and 3.7. The current phase, Phase 2, augments this dataset by characterizing the surface flow on the same configurations using steady and unsteady pressure measurements and surface flow visualization. Transition strips were applied to the front cylinder during both phases to produce a turbulent boundary layer upstream of the flow separation. For these flow conditions and L/D ratios, surface pressures on both the front and rear cylinders show the effects of L/D on flow symmetry, pressure recovery, and the location of flow separation and attachment. Mean streamlines and instantaneous vorticity obtained from the PIV data are used to explain the flow structure in the gap and near-wake regions and its relationship to the unsteady surface pressures. The combination of off-body and surface measurements provides a comprehensive dataset to develop and validate computational techniques for predicting the unsteady flow field at higher Reynolds numbers.

Jenkins, Luther N.↗

NASA NTRS2013

The HyMeX Special Observation Period in Central Italy: Precipitation Measurements, Retrieval Techniques and Preliminary Results

The Mediterranean area concentrates the major natural risks related to the water cycle, including heavy precipitation and flash-flooding during the fall season. The capability to predict such high-impact events remains weak because of the contribution of very fine-scale processes and their non-linear interactions with the larger scale processes. These societal and science issues motivate the HyMeX (Hydrological cycle in the Mediterranean Experiment, http://www.hymex.orgl) experimental programme. HyMeX aims at a better quantification and understanding of the water cycle in the Mediterranean with emphasis on intense events. The observation strategy of HyMEX is organized in a long-term (4 years) Enhanced Observation Periods (EOP) and short-term (2 months) Special Observation Periods (SOP). HyMEX has identified 3 main Mediterranean target areas: North-West (NW), Adriatic (A) and South-East (SE). Within each target area several hydrometeorological sites for heavy rainfall and flash flooding have been set up. The hydrometeorological sire in Central Italy (CI) is interested by both western and eastern fronts coming from the Atlantic Ocean and Siberia, respectively. Orographic precipitations play an important role due to the central Apennine range, which reaches nearly 3000 m (Gran Sasso peak). Moreover, convective systems commonly develop in CI during late summer and beginning of autumn, often causing localized hailstorms with cluster organized cells. Western fronts may heavily hit the Tiber basin crossing large urban areas (Rome), whereas eastern fronts can cause flash floods along the Adriatic coastline. Two major basins are involved within Cl region: Tiber basin (1000 km long) and its tributary Aniene and the Aterno-Pescara basin (300 km long). The first HyMeX SOP1.1 was carried out from Sept. till Nov. 2012 in the NW target area The Italian SOP1.1 was coordinated by the Centre of Excellence CETEMPS, University of L'Aquila, a city located in the CI heart. The CI area was covered by a uniquely dense meteorological instrumentation thanks to a synergy between Italian institutions and NASA-GSFC. The following RADARs were operated: a Doppler single-polarization C-band radar located at Mt Midia; the Polar 55C Doppler dual-polarization C-band radar located in Rome; a Doppler C-hand polarimetric radar located at Il Monte (Abnazo); a polarimetric X-band mini-radar in L' Aquila; a polarimetric X-hand portable mini-radar in Rome; a single-polarization X-band mini-radar in Rome. DISDROMETERs were also deployed: 4 Parsivel optical disdrometers in Rome (at Sapienza, CNR-ISAC and CNR-INSEAN); 1 2D-video disdrometer in Rome; 3 Parsivels optical disdrometer respectively in L'Aquila (Abnazo), Avezzano (Abruzzo) and Pescara (Abnazo). Other INSTRUMENTS were available: 1 K-band vertically-pointing micro rain-radar (MRR), 2 Pludix X-band disdrometers, 1 VLF lightning sensor, 1 microwave radiometer at 23-31 GHz in Rome (at Sapienza); the raingauge network with more than 200 stations in Central Italy. Three overpasses in CI were also performed by the Falcon 20 aircraft equipped with the 950Hz cloud radar RASTA Analysis of the SOP1.1 main events in CI will be described by focusing on the raindrop size distribution statistics and its geographical variability. Intercomparison of rainfall estimates from disdrometers, raingauges and radars will be illustrated with the aim to provide a quality-controlled and physically consistent rainfall dataset for meteorological modeling validation and assimilation purposes.

Gatlin, Patrick↗

NASA NTRS2014

The Benefits of Sample Return: Connecting Apollo Soils and Diviner Lunar Radiometer Remote Sensing Data

The Diviner Lunar Radiometer, onboard NASA's Lunar Reconnaissance Orbiter, has produced the first global, high resolution, thermal infrared observations of an airless body. The Moon, which is the most accessible member of this most abundant class of solar system objects, is also the only body for which we have extraterrestrial samples with known spatial context. Here we present the results of a comprehensive study to reproduce an accurate simulated lunar environment, evaluate the most appropriate sample and measurement conditions, collect thermal infrared spectra of a representative suite of Apollo soils, and correlate them with Diviner observations of the lunar surface. We find that analyses of Diviner observations of individual sampling stations and SLE measurements of returned Apollo soils show good agreement, while comparisons to thermal infrared reflectance under terrestrial conditions do not agree well, which underscores the need for SLE measurements and validates the Diviner compositional dataset. Future work includes measurement of additional soils in SLE and cross comparisons with measurements in JPL Simulated Airless Body Emission Laboratory (SABEL).

Greenhagen, B. T.↗

NASA NTRSDate not supplied

TPSAS-NF1676L-29044-DND

In Langley NASA, Clouds and the Earth’s Radiant Energy System (CERES) and Moderate Resolution Imaging Spectroradiometer (MODIS) are merged with Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP) on the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO) and CloudSat Cloud Profiling Radar (CPR). The CERES merged product (C3M) matches up to three CALIPSO footprints with each MODIS pixel along its ground track. It then assigns the nearest CloudSat footprint to each of those MODIS pixels. The cloud properties from MODIS, retrieved using the CERES algorithms, are included in C3M with the matched CALIPSO and CloudSat products along with radiances from 18 MODIS channels. The dataset is used to validate the CERES retrieved MODIS cloud properties and the computed TOA and surface flux difference using MODIS or CALIOP/CloudSAT retrieved clouds. This information is then used to tune the computed fluxes to match the CERES observed TOA flux. The capability of viewing C3M product on browsers will be available on CERES ordering tool web site in the future, https://ceres.larc.nasa.gov

David R Doelling↗

NASA NTRS2020

Alaska Transportation & Infrastructure - Identifying Permafrost Subsidence Using NASA Earth Observations to Pinpoint Road & Infrastructure Vulnerability in Fairbanks, Alaska

A rapidly warming Arctic has compromised the structural integrity of critical infrastructure through accelerated permafrost thaw and thermokarst development underlying these areas. Infrastructure, including roads, bridges, and airports across the state of Alaska are particularly at risk, as permafrost underlies ~85% of the state. However, monitoring the impacts of permafrost thaw on infrastructure is largely limited to in situ observations and frequently identified after the damage is evident. In order to assist transportation and infrastructure decision-makers in Alaska, this project identified and quantified areas of surface subsidence near critical infrastructure. Seasonal interferograms were created using Sentinel-1 C-band Synthetic Aperture Radar (SAR) and L-band Uninhabited Aerial Vehicle SAR (UAVSAR) data to identify areas experiencing surface deformation. Additionally, Light Detection and Ranging (LiDAR) datasets were used to validate select interferograms created between 2017 and 2019. Validation of subsidence detection across platforms was performed over a 7x8 sq. kilometer field site for 2017. UAVSAR and Sentinel-1 seasonal deformation returns produced consistent spatial deformation patterns with residual root mean squared errors of 13 and 21 millimeters, respectively. These results suggest that both UAVSAR and Sentinel-1 platforms are capable of detecting surface subsidence. The higher resolution of UAVSAR is better able to resolve localized subsidence features of less than 80 meters, but is limited by temporal resolution.In conjunction, UAVSAR and Sentinel-1 can provide complementary spatial and temporal resolutions for subsidence analysis in the absence of in situ data.

Patrick Saylor↗

NASA NTRS2020

Alaska Transportation & Infrastructure Identifying Permafrost Subsidence Using NASA Earth Observations to Pinpoint Road and Infrastructure Vulnerability in Fairbanks, Alaska

A rapidly warming Arctic has compromised the structural integrity of critical infrastructure through accelerated permafrost thaw and thermokarst development underlying these areas. Infrastructure, including roads, bridges, and airports across the state of Alaska are particularly at risk, as permafrost underlies ~85% of the state. However, monitoring the impacts of permafrost thaw on infrastructure is largely limited to in situ observations and frequently identified after the damage is evident. In order to assist transportation and infrastructure decision-makers in Alaska, this project identified and quantified areas of surface subsidence near critical infrastructure. Seasonal interferograms were created using Sentinel-1 C-band Synthetic Aperture Radar (SAR) and L-band Uninhabited Aerial Vehicle SAR (UAVSAR) data to identify areas experiencing surface deformation. Additionally, Light Detection and Ranging (LiDAR) datasets were used to validate select interferograms created between 2017 and 2019. Validation of subsidence detection across platforms was performed over a 7x8 sq. kilometer field site for 2017. The strongest relationship in spatial deformation is observed between Sentinel-1 and UAVSAR with a residual root mean square error of 20 mm. These results suggest that both UAVSAR and Sentinel-1 platforms are capable of detecting surface subsidence. The higher resolution of UAVSAR is better able to resolve localized subsidence features of less than 80 meters, but is limited by temporal resolution. In conjunction, UAVSAR and Sentinel-1 can provide complementary spatial and temporal resolutions for subsidence analysis in the absence of in situ data.

DEVELOP Tech Paper↗

NASA NTRS2023

Fan Noise Predictions of the NASA Source Diagnostic Test Using Unsteady Simulations with LAVA Part I: Near-Field Aerodynamics and Turbulence

A sliding mesh technique within the Launch, Ascent, and Vehicle Aerodynamics (LAVA) computational framework is validated using the experimental dataset collected as part of the NASA Source Diagnostic Test (SDT) campaign. Two modeling approaches are explored: the unsteady Reynolds-Averaged Navier Stokes (URANS) with Spalart-Allmaras (SA) turbulence model closure, and a hybrid Reynolds-Averaged Navier Stokes/Large Eddy Simulation (RANS/LES) paradigm employing a Zonal Detached Eddy Simulation (ZDES) closure with enhanced shielding protection. Fan stage performance metrics, aerodynamic quantities and turbulent flow structures are analyzed in this work. Initial studies focusing on grid and time-step sensitivity are presented. Sensitivity to different variants of the SA turbulence model is analyzed, supporting the use of the baseline SA model in the production runs. Two conditions are analyzed in detail using URANS and hybrid RANS/LES (HRLES). Mean flow quantities are well-captured by both methods in the low-speed (approach) regime. While URANS misses all the upstream-propagating noise in the inlet due to the rotor-locked tones being evanescent in nature at subsonic fan tip speeds, HRLES captures this broadband component in its pressure field. At the high-speed (sideline) condition, URANS shows better agreement with the SDT data than HRLES in the interstage flow-field. In this regime, URANS captures the tonal content propagating through the inlet, since the tones are now cut-on. Both methods are suitable to capture fan stage performance metrics and mean flow quantities, but only HRLES is able to resolve the fine turbulent structures responsible for broadband noise. The results support the use of the sliding mesh technique implemented in this work for future turbomachinery applications within the LAVA solver framework.

AATT↗

NASA NTRS2023

Fan Noise Predictions of the NASA Source Diagnostic Test Using Unsteady Simulations with LAVA Part I: Near-Field Aerodynamics and Turbulence

AATT↗