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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 199 records · Page 11

Utilizing ensemble learning for performance and power modeling and improvement of parallel cancer deep learning CANDLE benchmarks

Abstract Machine learning (ML) continues to grow in importance across nearly all domains in modeling to learn from data. Often a tradeoff exists between a model's ability to minimize bias and variance. In this article, we utilize ensemble learning to combine linear, nonlinear, and tree‐/rule‐based ML methods to cope with the bias‐variance tradeoff and result in more accurate models. We use the datasets collected for two parallel cancer deep learning CANDLE benchmarks, NT3 and P1B2, to build performance and power models based on hardware performance counters using single‐object and multiple‐objects ensemble learning to identify the most important counters for improvement on the Cray XC40 Theta at Argonne National Laboratory. Based on the insights from these models, we improve the performance and energy of P1B2 and NT3 by optimizing the deep learning environments TensorFlow, Keras, Horovod, and Python under the huge page size of 8 MB. Experimental results show that ensemble learning not only produces more accurate models but also provides more robust performance counter ranking. We achieve up to 61.15% performance improvement and up to 62.58% energy saving for P1B2 and up to 55.81% performance improvement and up to 52.60% energy saving for NT3 on up to 24,576 cores.

Wu, Xingfu↗

Predicting battery capacity from impedance at varying temperature and state of charge using machine learning

Prediction of battery health from electrochemical impedance spectroscopy (EIS) data can enable rapid measurement of battery state in real-world applications without using additional sensors or time-consuming performance measurements. However, deconvoluting the effect of capacity, state of charge, and temperature on EIS response is complicated analytically. Here, various machine-learning models, such as linear, Gaussian process, random forest, and artificial neural network regression, are utilized to predict capacity from EIS using hundreds of capacity, direct current (DC) resistance, and EIS measurements recorded under varying conditions of health, temperature, and state of charge (SOC). Several feature extraction and selection methods from traditional electrochemical analysis and statistical modeling are explored using machine-learning pipelines. EIS data from just two frequencies can accurately predict capacity, and interrogation shows that the optimal set of frequencies is not usually intuitive. Best results are achieved with an ensemble model, which predicts battery capacity with a mean absolute error of 1.9% on data from unobserved cells.

25 ENERGY STORAGE↗

Field and Model Data Associated with the Manuscript “Drivers of Streamflow Intermittency in Humid Regions: 1. Evaluating Above- and Below-ground Controls of Flow Persistence in a Forested Catchment”

This package contains field data, modeling files, and scripts supporting the investigation of the drivers of streamflow intermittency in a forested catchment. It includes the field data collected from electrical resistivity tomography (ERT) surveys, ground penetrating radar (GPR), continuous self-potential (SP) monitoring, electromagnetic (EM) imaging, groundwater and stilling well. In addition, it contains the data and results of the coupled water- and electrical-flow model developed using the COMSOL Multiphysics and Advanced Terrestrial Simulator (ATS), as well as software files and Jupyter notebooks used to process the data and generate figures in the manuscript submitted for peer review. The data archive is organized in the following directories: 1) Climate Includes hourly precipitation and daily evapotranspiration time series (2024 – 2025) provided as CSV files, alongside a text file detailing dataset units. 2) Coupled_model Contains two subfolders: Synthetic and Field_Application subfolder. Synthetic subfolder contains the ATS XML input script (can be opened using any code editor) for the four synthetic hydrological cases tested (Connected and gaining, Connected and losing, Disconnected and losing, and dry stream). It also includes other experimental cases to test the influence of precipitation and concentration gradient. For each synthetic case, the flow model simulation is executed using the ATS XML scripts and the included Python script (generate_data_set.py) to convert ATS output to COMSOL-ready input. COMSOL Multiphysics template (.mph can be opened with the commercial software COMSOL and requires a license) is executed using the ATS output data to simulate the potential field. It also includes the Synthetic_model_plot.ipynb (can be opened using any code editor) to visualize the SP result and generate manuscript figures. The data subfolder contains mesh files to run both the ATS (.exo and .stl files can be viewed using Paraview; .h5 files can be opened using HDFView software and h5py Python package) and COMSOL models. Field_Application subfolder contains two subfolders: ES_MDA_inversion and Final_Model. ES_MDA_inversion contains the Python script (.py can be opened using any code editor) and SP observation data used to run the Ensemble Smoother with Multiple Data Assimilation (ES-MDA) inversion sequence to get the optimal model parameters. The Final_model subfolder contains the ATS XML input scripts, data files, output data for the two SP sites. The same workflow steps outlined for the Synthetic subfolder apply here. It also contains the Jupyter notebook (Plot_final_calib.ipynb) to visualize the results of the modeled SP, stream-groundwater exchange and moisture content. 3) Discharge Includes the electrical conductivity (EC) time series (provided as CSV files) from salt slug injections. It also includes the Jupyter notebook (Discharge_process.ipynyb) used to estimate discharge. All discharge measurements collated into rating_curve_processed.csv 4) EM Contains the CSV file of the EM data from the DUALEM-42, including spatial coordinates (x, y, z), apparent conductivity, and in-phase measurements at 2 m coil separations for horizontal coplanar (HCP) and perpendicular (PRP) geometries. 5) ERT Contains raw resistivity data (provided as CSV files), spatial location of each of the electrodes (provided as CSV files), and files used for the resistivity inversion (.resipy can be opened with the open-source ResIPy software). 6) GPR Includes GPR field datasets collected at 100 MHz and 250 MHz antenna frequencies, along with the processing/interpretation project file (GPR_process.gpz can be viewed using EKKO_Project 6, a commercial software by Sensors & Software that requires a license). 7) Slug_test Includes the slug test data at all the groundwater wells provided as CSV files, as well as the Jupyter notebook (Slug_test.ipynb) for calculating hydraulic conductivity. 8) SP Contains the SP data collected in field at the two SP sites (one in the perennial reach and the other in the intermittent reach), provided as DAT files. 9) Well_data Contains two subfolders: 1) Raw, which provides unprocessed pressure, electrical conductivity and temperature timeseries downloaded from the loggers in all the groundwater and stilling wells, and 2) Processed, which contains sorted, QA/QC timeseries data for each well. The data archive also contains data_process.ipynb, a Jupyter notebook used for field data analysis and generating figures (plotting well, SP, climate, and discharge data, as well as calculating head gradient at sites with nested groundwater wells). It also includes DTW.ipynb, a Jupyter notebook containing the code for the dynamic time warping (DTW) with sliding window to evaluate SP signal synchronicity.

ATS↗

Optimizing a Small RNAseq Analysis Pipeline for NASA GeneLab Using Open-Source Tools and Libraries

Small RNA sequencing (small RNAseq) is a powerful tool for studying the regulation of gene expression in various organisms. Small RNAseq has been leveraged in space biology research to study how expression of small RNAs, e.g. micro RNAs (miRNAs), small interfering RNAs (siRNAs), and piwi-interacting RNAs (piRNAs), change upon exposure to the space environment. NASA GeneLab currently hosts small RNAseq raw data derived from space-relevant experiments on the Open Science Data Repository (OSDR). To maximize the accessibility of these data to the scientific community, in addition to hosting raw data, which is only interpretable by bioinformaticians, GeneLab plans to process all small RNAseq datasets and make those processed data available to the scientific community via the OSDR. In this study, we present the development of the GeneLab standardized pipeline for processing small RNAseq datasets. Using human, plant, and synthetic small RNAseq datasets, we interrogate various open-source software and publicly available databases to evaluate their accuracy and reproducibility in each step of the pipeline. For quality control and adapter detection and trimming, we evaluated TrimGalore!, FASTX, SeqKit, and DNApi methods to optimize alignment to reference genomes. We compared BWA, Bowtie, and Bowtie2 to determine the optimal alignment tool. For each alignment tool we also assessed various reference databases, including Ensembl reference genomes and different types of small RNA reference databases, including genome, hairpin, and miRNA references from the miRbase and MirGeneDB databases. To quantify the aligned data, we compared SAMtools, HTSeq, and RSEM for counting alignment events from each alignment tool used. Finally, we evaluated various tools, including DESeq2 and EdgeR, for data normalization and subsequent differential expression analysis. We will present the results from our comparative analyses for each pipeline step and propose a consensus pipeline for processing small RNAseq data derived from various organisms exposed to the space environment.

SmallRNAseq, NASA GeneLab, quality control, adapte↗

Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

Abstract Molecular dynamics (MD) simulation is widely used to complement ensemble-averaged experiments of intrinsically disordered proteins (IDPs). However, MD often suffers from limitations of inaccuracy. Here, we show that enhancing the sampling using Hamiltonian replica-exchange MD (HREMD) led to unbiased and accurate ensembles, reproducing small-angle scattering and NMR chemical shift experiments, for three IDPs of varying sequence properties using two recently optimized force fields, indicating the general applicability of HREMD for IDPs. We further demonstrate that, unlike HREMD, standard MD can reproduce experimental NMR chemical shifts, but not small-angle scattering data, suggesting chemical shifts are insufficient for testing the validity of IDP ensembles. Surprisingly, we reveal that despite differences in their sequence, the inter-chain statistics of all three IDPs are similar for short contour lengths (< 10 residues). The results suggest that the major hurdle of generating an accurate unbiased ensemble for IDPs has now been largely overcome.

59 BASIC BIOLOGICAL SCIENCES↗

Ensemble Simulations on Leadership Computing Systems

Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF’s policies for ensembles, and natively supported workflow tools are also summarized.

Georgiadou, Antigoni [ORNL] (ORCID:000000020977631↗

Spin Squeezing by Rydberg Dressing in an Array of Atomic Ensembles

Here, we report on the creation of an array of spin-squeezed ensembles of cesium atoms via Rydberg dressing, a technique that offers optical control over local interactions between neutral atoms. We optimize the coherence of the interactions by a stroboscopic dressing sequence that suppresses super-Poissonian loss. We thereby prepare squeezed states of N = 200 atoms with a metrological squeezing parameter ξ 2 = 0.77⁢(9) quantifying the reduction in phase variance below the standard quantum limit. We realize metrological gain across three spatially separated ensembles in parallel, with the strength of squeezing controlled by the local intensity of the dressing light. Our method can be applied to enhance the precision of tests of fundamental physics based on arrays of atomic clocks and to enable quantum-enhanced imaging of electromagnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diagnosing Near-Surface Model Errors with Candidate Physics Parameterization Schemes for the Multiphysics Rapid Refresh Forecast System (RRFS) Ensemble during Winter over the Northeastern United States and Southern Great Plains

Abstract During the winter of 2020/21 an ensemble of FV3-LAM forecasts was produced over the contiguous United States for the Winter Weather Experiment using five physics suites. These forecasts are evaluated with the goal of optimizing physics parameterizations within the future operational Rapid Refresh Forecast System (RRFS) in the Unified Forecast System (UFS) realm and for selecting suitable physics suites for a multiphysics RRFS ensemble. The five physics suites have different combinations of land surface models (LSMs), planetary boundary layer (PBL) parameterizations, and surface layer schemes, chosen from those used in current and possible future operational systems and likely to be supported in the operational UFS. Full-season evaluation reveals a persistent near-surface cold bias in the U.S. Northeast from one suite and a nighttime warm bias in the southern Great Plains in another suite, while other suites have smaller biases. A representative case is chosen to diagnose the cause for each of these biases using sensitivity simulations with different physics combinations or modified parameters and verified with additional mesonet observations. The cold bias in the Northeast is attributed to aspects of the Noah-MP LSM over snow cover, where Noah-MP simulates lower soil water content, and thus lower thermal conductivity than other LSMs, leading to less upward ground heat flux during nighttime and consequently lower surface temperature. The nighttime warm bias found in the southern Great Plains is attributed to overestimation of vertical mixing in the K -profile-based eddy-diffusivity mass-flux (K-EDMF) PBL scheme and insufficient land–atmospheric coupling from the GFS surface layer scheme over short vegetation. A few key parameters driving these systematic biases are identified.

Meteorology & Atmospheric Sciences↗

Ensembles of Networks Produced from Neural Architecture Search

Neural architecture search (NAS) is a popular topic at the intersection of deep learning and high performance computing. NAS focuses on optimizing the architecture of neural networks along with their hyperparameters in order to produce networks with superior performance. Much of the focus has been on how to produce a single best network to solve a machine learning problem, but as NAS methods produce many networks that work very well, this affords the opportunity to ensemble these networks to produce an improved result. Additionally, the diversity of network structures produced by NAS drives a natural bias towards diversity of predictions produced by the individual networks. This results in an improved ensemble over simply creating an ensemble that contains duplicates of the best network architecture retrained to have unique weights.

Herron, Emily↗

Reduced Kalman Filters for Clock Ensembles

This paper summarizes the author's work ontimescales based on Kalman filters that act upon the clock comparisons. The natural Kalman timescale algorithm tends to optimize long-term timescale stability at the expense of short-term stability. By subjecting each post-measurement error covariance matrix to a non-transparent reduction operation, one obtains corrected clocks with improved short-term stability and little sacrifice of long-term stability.

Kalman filter↗

Revisiting point defect thermodynamics in group IVB and VB transition metal carbides

We present a comprehensive re-examination of point defect thermodynamics in group IVB and VB transition metal carbides (TMCs) with the rocksalt structure using a combination of density functional theory (DFT) calculations and a statistical mechanical Wagner-Schottky model within the canonical ensemble. The most stable configurations of point defects were discovered using basin-hopping global optimization, driven by either a machine learning interatomic potential (MLIP) or DFT. A key finding is the identification of previously unreported dicarbon antisites—a C–C dimer occupying a metal site—as the structural (constitutional) defects on the carbon-rich side of stoichiometry in all group IVB and VB TMCs except TaC. Furthermore, dicarbon antisite-containing thermal defect complexes, such as quadruple and interbranch defects, can dominate in TMCs under specific stoichiometric and temperature conditions. In conclusion, by incorporating dicarbon antisites into the defect landscape, this work provides a revised understanding of the thermodynamics of point defects in TMCs.

Carbides↗

Nanophotonic quantum sensing with engineered spin-optic coupling

Nitrogen vacancy centers in diamond provide a spin-based qubit system with long coherence time even at room temperature, making them suitable ambient-condition quantum sensors for quantities including electromagnetic fields, temperature, and rotation. The optically addressable level structures of NV spins allow transduction of spin information onto light-field intensity. The sub-optimal readout fidelity of conventional fluorescence measurement remains a significant drawback for room-temperature ensemble sensing. Here, we discuss nanophotonic interfaces that provide opportunities to achieve near-unity readout fidelity based on IR absorption via resonantly enhanced spin-optic coupling. Spin-coupled resonant nanophotonic devices are projected to particularly benefit applications that utilize micro- to nanoscale sensing volume and to outperform present methods in their volume-normalized sensitivity.

42 ENGINEERING↗

Data Science Meets Physical Organic Chemistry

At the heart of synthetic chemistry is the holy grail of predictable catalyst design. In particular, researchers involved in reaction development in asymmetric catalysis have pursued a variety of strategies toward this goal. This is driven by both the pragmatic need to achieve high selectivities and the inability to readily identify why a certain catalyst is effective for a given reaction. While empiricism and intuition have dominated the field of asymmetric catalysis since its inception, enantioselectivity offers a mechanistically rich platform to interrogate catalyst-structure response patterns that explain the performance of a particular catalyst or substrate. In the early stages of an asymmetric reaction development campaign, the overarching mechanism of the reaction, catalyst speciation, the turnover limiting step, and many other details are unknown or posited based on related reactions. Considering the unclear details leading to a successful reaction, initial enantioselectivity data are often used to intuitively guide the ultimate direction of optimization. However, if the conditions of the Curtin-Hammett principle are satisfied, then measured enantioselectivity can be directly connected to the ensemble of diastereomeric transition states (TSs) that lead to the enantiomeric products, and the associated free energy difference between competing TSs (ΔΔ G ‡ = - RT ln[( S )/( R )], where ( S ) and ( R ) represent the concentrations of the enantiomeric products). We, and others, speculated that this important piece of information can be leveraged to guide reaction optimization in a quantitative way. Although traditional linear free energy relationships (LFERs), such as Hammett plots, have been used to illuminate important mechanistic features, we sought to develop data science derived tools to expand the power of LFERs in order to describe complex reactions frequently encountered in modern asymmetric catalysis. Specifically, we investigated whether enantioselectivity data from a reaction can be quantitatively connected to the attributes of reaction components, such as catalyst and substrate structural features, to harness data for asymmetric catalyst design. In this context, we developed a workflow to relate computationally derived features of reaction components to enantioselectivity using data science tools. The mathematical representation of molecules can incorporate many aspects of a transformation, such as molecular features from substrate, product, catalyst, and proposed transition states. Statistical models relating these features to reaction outputs can be used for various tasks, such as performance prediction of untested molecules. Perhaps most importantly, statistical models can guide the generation of mechanistic hypotheses that are embedded within complex patterns of reaction responses. Overall, merging traditional physical organic experiments with statistical modeling techniques creates a feedback loop that enables both evaluation of multiple mechanistic hypotheses and future catalyst design. In this Account, we highlight the evolution and application of this approach in the context of a collaborative program based on chiral phosphoric acid catalysts (CPAs) in asymmetric catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced tensor polarization in solid-state targets

In this work, we report measurements of enhanced tensor polarization on solid-state targets. The results here represent an increase in tensor polarization over that previously achieved in high energy and nuclear scattering experiments that focused on the measurement of tensor polarized observables. Enhancement techniques are used which require RF produced close to the Larmor frequency of the target spins and use selective semi-saturation resulting from two sources of irradiation, microwave for the DNP process and the additional RF used to manipulate the population of the energy levels in the target material. The spin dynamics of the solid target are used to align the spins enhancing the ensemble average to improve the figure of merit of the scattering experiment. Target rotation at an optimized rate can lead to additional enhancement by applying selective semi-saturation in polycrystalline materials that possess a Pake doublet in their NMR signal.

47 OTHER INSTRUMENTATION↗

Constraining the Varied Response of Northern Hemisphere Winter Circulation Waviness to Climate Change

Abstract While a large latitudinal displacement of the westerly jet brings about disproportionate socioeconomic impacts over Northern Hemisphere midlatitude continents, it is not well understood as to whether the winter circulation will become wavier or less in response to climate change. Here, using observations and large ensembles of climate models, we show that changes in atmospheric waviness can be estimated from the optimal structures of the westerly jet for wavier circulation, which are obtained from an advection‐diffusion model. Thus, the changes in westerly jet structure in climate models under climate change provide a physical constraint on changes in atmospheric waviness, indicating that the North Atlantic wave activity will experience a robust decline in a warmer climate, while future North Pacific wave activity is obscured by model uncertainty rather than internal variability. These findings highlight the changes to jet stream structure as a constraint for regional circulation waviness in a changing climate.

54 ENVIRONMENTAL SCIENCES↗

Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts

Abstract Infrared (IR) spectra of adsorbate vibrational modes are sensitive to adsorbate/metal interactions, accurate, and easily obtainable in-situ or operando. While they are the gold standards for characterizing single-crystals and large nanoparticles, analogous spectra for highly dispersed heterogeneous catalysts consisting of single-atoms and ultra-small clusters are lacking. Here, we combine data-based approaches with physics-driven surrogate models to generate synthetic IR spectra from first-principles. We bypass the vast combinatorial space of clusters by determining viable, low-energy structures using machine-learned Hamiltonians, genetic algorithm optimization, and grand canonical Monte Carlo calculations. We obtain first-principles vibrations on this tractable ensemble and generate single-cluster primary spectra analogous to pure component gas-phase IR spectra. With such spectra as standards, we predict cluster size distributions from computational and experimental data, demonstrated in the case of CO adsorption on Pd/CeO 2 (111) catalysts, and quantify uncertainty using Bayesian Inference. We discuss extensions for characterizing complex materials towards closing the materials gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High yield polar direct drive fusion neutron sources at the National Ignition Facility

Polar direct drive neutron source experiments were performed at the National Ignition Facility showing substantial improvement in total neutron yield and efficiency of conversion of laser energy to fusion output. Plastic capsules 3–4 mm in diameter were filled with 1.5 mg/cc of deuterium–tritium (DT) fuel and imploded with laser beam pointing and defocus designed to compensate for polar asymmetry introduced by the facility beam entrance angles. Radiation-hydrodynamics simulations were employed to optimize the multi-dimensional laser and target parameter space, within facility and target fabrication constraints. Ensembles of 1D simulations tuned to match the outputs of early shots in the series were used to design subsequent shots in the series. This allowed the later shots to be designed based on empirically motivated sensitivities to laser and target input parameters, while eliminating the need to explicitly model phenomena such as hydrodynamic instabilities and nonlinear laser–plasma interactions. Additionally, one experiment with a 3.0 mm diameter CH capsule produced 13.6 kJ (4.81 × 10 15 DT neutrons) from a laser input below the NIF optics damage threshold at 585 kJ, 328 TW. Two experiments with 4.0 mm capsules produced 31.3 and 33.6 kJ of fusion output (1.11 × 10 16 and 1.19 × 10 16 DT neutrons) with 1.10 MJ, 390 TW and 1.26 MJ, 425 TW of laser input, respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Aircraft-based inversions quantify the importance of wetlands and livestock for Upper Midwest methane emissions

Abstract. We apply airborne measurements across three seasons (summer, winter and spring 2017–2018) in a multi-inversion framework to quantify methane emissions from the US Corn Belt and Upper Midwest, a key agricultural and wetland source region. Combing our seasonal results with prior fall values we find that wetlands are the largest regional methane source (32 %, 20 [16–23] Gg/d), while livestock (enteric/manure; 25 %, 15 [14–17] Gg/d) are the largest anthropogenic source. Natural gas/petroleum, waste/landfills, and coal mines collectively make up the remainder. Optimized fluxes improve model agreement with independent datasets within and beyond the study timeframe. Inversions reveal coherent and seasonally dependent spatial errors in the WetCHARTs ensemble mean wetland emissions, with an underestimate for the Prairie Pothole region but an overestimate for Great Lakes coastal wetlands. Wetland extent and emission temperature dependence have the largest influence on prediction accuracy; better representation of coupled soil temperature–hydrology effects is therefore needed. Our optimized regional livestock emissions agree well with the Gridded EPA estimates during spring (to within 7 %) but are ∼ 25 % higher during summer and winter. Spatial analysis further shows good top-down and bottom-up agreement for beef facilities (with mainly enteric emissions) but larger (∼ 30 %) seasonal discrepancies for dairies and hog farms (with > 40 % manure emissions). Findings thus support bottom-up enteric emission estimates but suggest errors for manure; we propose that the latter reflects inadequate treatment of management factors including field application. Overall, our results confirm the importance of intensive animal agriculture for regional methane emissions, implying substantial mitigation opportunities through improved management.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗