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At least 289 records · Page 16

Evaluation of CMIP6 GCMs Over the CONUS for Downscaling Studies

Despite the necessity of Global Climate Models (GCMs) sub-selection in downscaling studies, an objective approach for their selection is currently lacking. Building on the previously established concepts in GCMs evaluation frameworks, we develop a weighted averaging technique to remove the redundancy in the evaluation criteria and rank 37 GCMs from the sixth phase of the Coupled Models Intercomparison Project over the contiguous United States. GCMs are rated based on their average performance across 66 evaluation measures in the historical period (1981–2014) after each metric is weighted between zero and one, depending on its uniqueness. The robustness of the outcome is tested by repeating the process with the empirical orthogonal function analysis in which each GCM is ranked based on its sum of distances from the reference in the principal component space. The two methodologies work in contrasting ways to remove the metrics redundancy but eventually develop similar GCMs rankings. A disparity in GCMs' behavior related to their sensitivity to the size of the evaluation suite is observed, highlighting the need for comprehensive multi-variable GCMs evaluation at varying timescales for determining their skillfulness over a region. The sub-selection goal is to use a representative set of skillful models over the region of interest without substantial overlap in their future climate responses and modeling errors in representing historical climate. Additional analyses of GCMs' independence and spread in their future projections provide the necessary information to objectively select GCMs while keeping all aspects of necessity in view.

54 ENVIRONMENTAL SCIENCES↗

How can a diverse set of integral and semi-integral measurements inform identification of discrepant nuclear data?

Nuclear data are used for a variety of applications, including criticality safety, reactor performance, and material safeguards. Despite the breadth of use-cases, the effective neutron multiplication factor, keff, of ICSBEP critical assemblies are primarily used for nuclear data validation; these are sensitive to specific energy regions and nuclides and are unable to uniquely constrain nuclear data. As a consequence, general-purpose nuclear data libraries, such as ENDF/B-VIII.0, may have deficiencies that, while not apparent in criticality applications, negatively impact other applications, such as non-destructive analysis of special nuclear material and neutron diagnosed subcritical experiments. Recent work by the Experiments Underpinned by Computational Learning for Improvements in Nuclear Data (EUCLID) project developed a machine learning tool, RAFIEKI, which uses random forests and the SHAP metric to determine which nuclear data contribute most to predicted bias between measured and simulated responses (e.g. keff). This paper contrasts RAFIEKI analysis applied to keff only against RAFIEKI analysis with keff paired with either LLNL pulsed sphere measurements or subcritical benchmarks. Two examples show that a) including pulsed sphere measurements substantially increases 9Be nuclear data importance to bias between 2 and 15 MeV, and b) including subcritical benchmarks has the potential for disentangling compensating errors between 240Pu (n,el) and (n,il) cross-sections between 0.1 and 10 MeV. These results show that RAFIEKI analysis applied to response sets that include, but go beyond, keff can aid nuclear data evaluators in identifying issues in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Accurate and complete genomes from metagenomes

Genomes are an integral component of the biological information about an organism; thus, the more complete the genome, the more informative it is. Historically, bacterial and archaeal genomes were reconstructed from pure (monoclonal) cultures, and the first reported sequences were manually curated to completion. However, the bottleneck imposed by the requirement for isolates precluded genomic insights for the vast majority of microbial life. Shotgun sequencing of microbial communities, referred to initially as community genomics and subsequently as genome-resolved metagenomics, can circumvent this limitation by obtaining metagenome-assembled genomes (MAGs); but gaps, local assembly errors, chimeras, and contamination by fragments from other genomes limit the value of these genomes. Here, we discuss genome curation to improve and, in some cases, achieve complete (circularized, no gaps) MAGs (CMAGs). To date, few CMAGs have been generated, although notably some are from very complex systems such as soil and sediment. Through analysis of about 7000 published complete bacterial isolate genomes, we verify the value of cumulative GC skew in combination with other metrics to establish bacterial genome sequence accuracy. The analysis of cumulative GC skew identified potential misassemblies in some reference genomes of isolated bacteria and the repeat sequences that likely gave rise to them. We discuss methods that could be implemented in bioinformatic approaches for curation to ensure that metabolic and evolutionary analyses can be based on very high-quality genomes.

59 BASIC BIOLOGICAL SCIENCES↗

Models for Resilience Design Patterns

Resilience plays an important role in supercomputers by providing correct and efficient operation in case of faults, errors, and failures. Resilience design patterns offer blueprints for effectively applying resilience technologies. Prior work focused on developing initial efficiency and performance models for resilience design patterns. This paper extends it by (1) describing performance, reliability, and availability models for all structural resilience design patterns, (2) providing more detailed models that include flowcharts and state diagrams, and (3) introducing the Resilience Design Pattern Modeling (RDPM) tool that calculates and plots the performance, reliability, and availability metrics of individual patterns and pattern combinations.

Kumar, Mohit↗

Thermonuclear Reaction Rates and Primordial Nucleosynthesis

Assuming the best numerical value for the cosmic baryonic density and the existence of three neutrino flavors, standard Big Bang nucleosynthesis is a parameter-free model. It is important to assess if the observed primordial abundances can be reproduced by simulations. Numerous studies have shown that the simulations overpredict the primordial 7 Li abundance by a factor of ≈3 compared to the observations. The discrepancy may be caused by unknown systematics in 7 Li observations, poorly understood depletion of lithium in stars, errors in thermonuclear rates that take part in the lithium and beryllium synthesis, or physics beyond the standard model. Here, we focus on the likelihood of a nuclear physics solution. The status of the key nuclear reaction rates is summarized. Big Bang nucleosynthesis simulations are performed with the most recent reaction rates, and the uncertainties of the predicted abundances are established using a Monte Carlo technique. Correlations between abundances and reaction rates are investigated based on the metric of mutual information. The rates of four reactions impact the primordial 7 Li abundance: 3 He(α,γ) 7 Be, d(p,γ) 3 He, 7 Be(d,p)2α, and 7 Be(n,p) 7 Li. We employ a genetic algorithm to search for simultaneous rate changes in these four reactions that may account for all observed primordial abundances. Furthermore, when the search is performed for reaction rate ranges that are much wider than recently reported uncertainties, no acceptable solutions are found. Based on the currently available evidence, we conclude that it is highly unlikely for the cosmological lithium problem to have a nuclear physics solution.

79 ASTRONOMY AND ASTROPHYSICS↗

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↗

When ancient numerical demons meet physics-informed machine learning: adjoint-based gradients for implicit differentiable modeling

Recent advances in differentiable modeling, a genre of physics-informed machine learning that trains neural networks (NNs) together with process-based equations, have shown promise in enhancing hydrological models' accuracy, interpretability, and knowledge-discovery potential. Current differentiable models are efficient for NN-based parameter regionalization, but the simple explicit numerical schemes paired with sequential calculations (operator splitting) can incur numerical errors whose impacts on models' representation power and learned parameters are not clear. Implicit schemes, however, cannot rely on automatic differentiation to calculate gradients due to potential issues of gradient vanishing and memory demand. Here we propose a “discretize-then-optimize” adjoint method to enable differentiable implicit numerical schemes for the first time for large-scale hydrological modeling. The adjoint model demonstrates comprehensively improved performance, with Kling–Gupta efficiency coefficients, peak-flow and low-flow metrics, and evapotranspiration that moderately surpass the already-competitive explicit model. Therefore, the previous sequential-calculation approach had a detrimental impact on the model's ability to represent hydrological dynamics. Furthermore, with a structural update that describes capillary rise, the adjoint model can better describe baseflow in arid regions and also produce low flows that outperform even pure machine learning methods such as long short-term memory networks. The adjoint model rectified some parameter distortions but did not alter spatial parameter distributions, demonstrating the robustness of regionalized parameterization. Despite higher computational expenses and modest improvements, the adjoint model's success removes the barrier for complex implicit schemes to enrich differentiable modeling in hydrology.

58 GEOSCIENCES↗

Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

The control of oxygen vacancy (V O ) formation is critical to advancing multiple metal-oxide-perovskite-based technologies. In this work, we report the construction of a compact linear model for the neutral V O formation energy in ABO 3 perovskites that reproduces, with reasonable fidelity, Hubbard-U-corrected density functional theory calculations based on the state-of-the-art, strongly constrained and appropriately normed exchange-correlation functional. We obtain a mean absolute error of 0.45 eV for perovskites stable at 298 K, an accuracy that holds across a large, electronically diverse set of ABO 3 perovskites. Our model considers perovskites containing alkaline-earth metals (Ca, Sr, and Ba) and lanthanides (La and Ce) on the A-site and 3d transition metals (Ti, V, Cr, Mn, Fe, Co, and Ni) on the B-site in six different crystal systems (cubic, tetragonal, orthorhombic, hexagonal, rhombohedral, and monoclinic) common to perovskites. Physically intuitive metrics easily extracted from existing experimental thermochemical data or via inexpensive quantum mechanical calculations, including crystal bond dissociation energies and (solid phase) reduction potentials, are key components of the model. Beyond validation of the model against known experimental trends in materials used in solid oxide fuel cells, the model yields new candidate perovskites not contained in our training data set, such as (Bi,Y)(Fe,Co)O 3 , which we predict may have favorable thermochemical water-splitting properties. The confluence of sufficient accuracy, efficiency, and interpretability afforded by our model not only facilitates high-throughput computational screening for any application that requires the precise control of V O concentrations but also provides a clear picture of the dominant physics governing V O formation in metal-oxide perovskites.

08 HYDROGEN↗

Implementation of a Binary Neural Network on a Passive Array of Magnetic Tunnel Junctions

The increasing scale of neural networks and their growing application space have produced demand for more energy- and memory-efficient artificial-intelligence-specific hardware. Avenues to mitigate the main issue, the von Neumann bottleneck, include in-memory and near-memory architectures, as well as algorithmic approaches. In this report we leverage the low-power and the inherently binary operation of magnetic tunnel junctions (MTJs) to demonstrate neural network hardware inference based on passive arrays of MTJs. In general, transferring a trained network model to hardware for inference is confronted by degradation in performance due to device-to-device variations, write errors, parasitic resistance, and nonidealities in the substrate. To quantify the effect of these hardware realities, we benchmark 300 unique weight matrix solutions of a two-layer perceptron to classify the Wine dataset for both classification accuracy and write fidelity. Despite device imperfections, we achieve software-equivalent accuracy of up to 95.3% with proper tuning of network parameters in 15 x 15 MTJ arrays having a range of device sizes. The success of this tuning process shows that new metrics are needed to characterize the performance and quality of networks reproduced in mixed signal hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

zPerf: A Statistical Gray-Box Approach to Performance Modeling and Extrapolation for Scientific Lossy Compression

With the scaling up of simulation-based scientific discovery on high-performance computing systems, the disparity between compute and I/O has increased, forcing domain scientists to save only a small amount of simulation data to persistent storage. This can result in the loss of essential physics fields that are needed for data analysis. While error-bounded lossy compression has made tremendous progress in bridging the gap between compute and I/O, the lack of understanding of compression performance remains a key hurdle to its wide adoption. Here, in this work, we present zPerf, a statistical gray-box performance modeling approach for scientific lossy compression. Our contributions are threefold: 1) We develop zPerf to estimate the performance of lossy compression techniques, based on in-depth understanding and statistical modeling for data features and core compression metrics; 2) We demonstrate the in-detailed implementation of zPerf using two case studies, where we derive the performance modeling for SZ and ZFP, two leading lossy compressors; 3) We evaluate the effectiveness of zPerf on real-world datasets across various domains. Based on the evaluation, we demonstrate the efficacy of the zPerf performance model; 4) We further discuss three case studies where zPerf is applied to extrapolate the compression ratio of SZ and ZFP with alternative encoding schemes as well as ZFP with an alternative transform scheme. Through the case studies, we demonstrate the potential of zPerf for exploring the design space of lossy compression, which has hardly been studied in the literature.

97 MATHEMATICS AND COMPUTING↗

Benchmarking Demand Flexibility in Commercial Buildings and Flattening the Duck – Addressing Baseline and Commissioning Challenges

With the transition from our traditional electric grid to a cleaner grid with renewable power generation, there is a need to enable building loads to be flexible. Load shedding and shifting will be essential for flattening the “Duck” for decarbonization. This paper explored the trend in the timing of DR events as a reflection of the grid’s needs using recent four years of event data from 203 retail stores in 11 states. The events are becoming significantly shorter with 2-hour duration being the most popular; shifting to late afternoon and early evening is another trend beyond California. Benchmarking will be essential for accounting DF as a reliable grid resource. This paper addresses a challenging aspect of benchmarking – inaccuracies in counterfactual baseline methods can introduce significant DF metrics variations in addition to weather and building characteristics related factors. The conventional “10/10” with adjustment baseline method has inherent limitation by design for load shifting applications. Therefore, it is imperative to identify alternative methods. This study compared three hourly regression baseline methods with “10/10” methods using two groups of commercial buildings that participated in DR programs: (1) 121 big-box retail stores, and (2) 11 office buildings in CA. The 14-day hourly outdoor temperature regression method was found to produce least error in the tested datasets and is promising for load shifting. The paper also pointed out that commissioning issues can also be a significant barrier for achieving consistent DF performance, which building managers and utilities should be aware of.

Liu, Jingjing↗

Indexed improvements for real-time trotter evolution of a (1 + 1) field theory using NISQ quantum computers

Today's quantum computers offer the possibility of performing real-time calculations for quantum field theory scattering processes motivated by high energy physics. In order to follow the successful roadmap which has been established for the calculation of static properties at Euclidean time, it is crucial to develop new algorithmic methods to deal with the limitations of current noisy intermediate-scale quantum (NISQ) devices and to establish quantitative measures of the progress made with different devices. In this paper, we report recent progress in these directions. We show that nonlinear aspects of the trotter errors allow us to take much larger step then suggested by low-order analysis. This is crucial to reach physically relevant time scales with today's NISQ technology. We propose to use an index averaging absolute values of the difference between the accurately calculated trotter evolution of site occupations and their actual measurements on NISQ machines (G index) as a measure to compare results that have been obtained from different hardware platforms. Using the transverse Ising model in one spatial dimension with four sites we apply this metric across several hardware platforms. We study the results including readout mitigation and Richardson extrapolations and show that the mitigated measurements are very effective based on the analysis of the trotter step size modifications. Furthermore, we discuss how this advance in the trotter step size procedures can improve quantum computing physics scattering results and how this technical advance can be applied to other machines and noise mitigation methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Assessment of the ParFlow–CLM CONUS 1.0 integrated hydrologic model: evaluation of hyper-resolution water balance components across the contiguous United States

Abstract. Recent advancements in computational efficiency and Earth system modeling have awarded hydrologists with increasingly high-resolution models of terrestrial hydrology, which are paramount to understanding and predicting complex fluxes of moisture and energy. Continental-scale hydrologic simulations are, in particular, of interest to the hydrologic community for numerous societal, scientific, and operational benefits. The coupled hydrology–land surface model ParFlow–CLM configured over the continental United States (PFCONUS) has been employed in previous literature to study scale-dependent connections between water table depth, topography, recharge, and evapotranspiration, as well as to explore impacts of anthropogenic aquifer depletion to the water and energy balance. These studies have allowed for an unprecedented process-based understanding of the continental water cycle at high resolution. Here, we provide the most comprehensive evaluation of PFCONUS version 1.0 (PFCONUSv1) performance to date by comparing numerous modeled water balance components with thousands of in situ observations and several remote sensing products and using a range of statistical performance metrics for evaluation. PFCONUSv1 comparisons with these datasets are a promising indicator of model fidelity and ability to reproduce the continental-scale water balance at high resolution. Areas for improvement are identified, such as a positive streamflow bias at gauges in the eastern Great Plains, a shallow water table bias over many areas of the model domain, and low bias in seasonal total water storage amplitude, especially for the Ohio, Missouri, and Arkansas River basins. We discuss several potential sources for model bias and suggest that minimizing error in topographic processing and meteorological forcing would considerably improve model performance. Results here provide a benchmark and guidance for further PFCONUS model development, and they highlight the importance of concurrently evaluating all hydrologic components and fluxes to provide a multivariate, holistic validation of the complete modeled water balance.

O'Neill, Mary M. F. (ORCID:0000000221455165)↗

Retrieval of temperature and humidity profiles from ground-based high-resolution infrared observations using an adaptive fast iterative algorithm

Various retrieval algorithms have been developed for retrieving temperature and water vapor profiles from Atmospheric Emitted Radiance Interferometer (AERI) observations. The physical retrieval algorithm, named AERI Optimal Estimation (AERIoe), outperforms other retrieval algorithms in many aspects except the retrieval time, which is significantly increased due to the complex radiative transfer process. The calculation of the Jacobian matrix is the most computationally intensive step of the physical retrieval algorithm. Interestingly, an analysis of the change in AERI observations' information content with respect to Jacobians revealed that the AERIoe algorithm's performance presents negligible dependence on these metrics. Thus, the Jacobian matrix could remain unchanged when the variation in the atmospheric state is small in the retrieval process to reduce the most time-consuming computation. On the basis of the above findings, a fast physical–iterative retrieval algorithm was proposed by adaptively recalculating Jacobians in keeping with the changes in the atmospheric state. Experiments with synthetic observations demonstrate that the proposed method experiences an average reduction in retrieval time by an impressive 59 % compared to the original AERIoe algorithm while achieving maximum root-mean-square errors of less than 0.95 K and 0.22 log(ppmv) for heights below 3 km for the temperature and water vapor profile, respectively. Further analyses revealed that the fast-retrieval algorithm reached an acceptable convergence rate of 98.7 %, marginally lower than AERIoe's 99.9 % convergence rate for the 826 cases used in this study.

54 ENVIRONMENTAL SCIENCES↗

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

PV power and irradiance sensor-based measurements are prone to error, resulting in issues such as time series data shifts. In this research, a changepoint detection (CPD) algorithm that automatically detects data shifts in sensor-based time series is introduced. Data shift periods in 101 daily PV power and irradiance time series were labeled manually by two solar experts. These data streams represent sensor-based measurements, and display a variety of data shift behaviors. A changepoint detection algorithm was tuned using the 101 labeled data streams, with each model configuration's ability to detect labeled changepoints benchmarked using metrics such as F1-score, recall, and Rand Index. Best performing models on seasonality-corrected data streams include the Pruned Exact Linear (PELT) method, the Binary Segmentation method, and the Bottom-Up method, all scoring an average F1-score of 0.76 or greater at detecting labeled changepoints within a 30-day window across the labeled data sets. Pending approval, we plan to release the labeled data sets for this research on NREL's DuraMAT Data Hub, and the associated algorithm in the Python PVAnalytics package. By supplying the training sets and algorithm, we hope to encourage further development in this research space.

data shift↗

Extensive analysis of reconstruction algorithms for DESI 2024 baryon acoustic oscillations

Reconstruction of the baryon acoustic oscillation (BAO) signal has been a standard procedure in BAO analyses over the past decade and has helped to improve the BAO parameter precision by a factor of ∼2 on average. The Dark Energy Spectroscopic Instrument (DESI) BAO analysis for the first year (DR1) data uses the “standard” reconstruction framework, in which the displacement field is estimated from the observed density field by solving the linearized continuity equation in redshift space, and galaxy and random positions are shifted in order to partially remove non-linearities. There are several approaches to solving for the displacement field in real survey data, including the multigrid (MG), iterative Fast Fourier Transform (iFFT), and iterative Fast Fourier Transform particle (iFFTP) algorithms. In this work, we analyze these algorithms and compare them with various metrics including two-point statistics and the displacement itself using realistic DESI mocks. We focus on three representative DESI samples, the emission line galaxies (ELG), quasars (QSO), and the bright galaxy sample (BGS), which cover the extreme redshifts and number densities, and potential wide-angle effects. We conclude that the MG and iFFT algorithms agree within 0.4% in post-reconstruction power spectrum on BAO scales with the RecSym convention, which does not remove large-scale redshift space distortions (RSDs), in all three tracers. The RecSym convention appears to be less sensitive to displacement errors than the RecIso convention, which attempts to remove large-scale RSDs. However, iFFTP deviates from the first two; thus, we recommend against using iFFTP without further development. In addition, we provide the optimal settings for reconstruction for five years of DESI observation. The analyses presented in this work pave the way for DESI DR1 analysis as well as future BAO analyses.

79 ASTRONOMY AND ASTROPHYSICS↗

Denudation, solute export, landscape evolution modeling, and geographic information system data for the East River watershed, Colorado, USA (2020-2024)

This data package contains geographic information system (GIS) layers and tabular datasets associated with the study of lithologic controls on denudation, solute export, carbon-scaling relationships, and transient landscape evolution in the East River watershed near Crested Butte, Colorado, USA. The package includes GIS layers used to produce the Figure 2 map, including drainage, hillshade, lithology, sample locations, and basin polygons, together with comma-separated value (CSV) tables and matching CSV data dictionaries. One group of tables reports sample-level and catchment-level information for river-sediment samples analyzed for in situ-produced cosmogenic beryllium-10 (10Be), including sample names, outlet elevations, geographic coordinates, upstream drainage area, rock-type classes, production-rate scaling scheme, analyzed nuclide, catchment-averaged denudation rates, and associated lower and upper analytical uncertainties. Sample and catchment attributes provide the basis for comparing denudation rates across intrusive, shale, sedimentary, and mixed-lithology settings. A second group of tables reports supporting information for landscape-evolution modeling and the mapped geologic framework of the study area. Included files list parameter values and definitions for the two-phase landscape-evolution simulations, summarize full-domain model erosion fluxes and topographic metrics for different simulation configurations, provide a fixed-area carbon-model scaling table, and summarize mapped geologic units within the East River study domain, including geologic code, formation name, lithologic description, mapped area, and lithologic class grouping. Model outputs and geologic summaries support interpretation of transient landscape behavior and its relation to the mapped distribution of shale, intrusive, sedimentary, and surficial units. A third group of tables reports hydrologic and hydrochemical information used to quantify dissolved export from the watershed. Included files provide site-level values for drainage area, mean annual solute export, standard error of annual export, area-normalized solute yield, and equivalent weathering rate for five East River monitoring sites, along with metadata describing the number, sampling cadence, and date range of discharge records and partial and full total dissolved solids observations used in the solute-yield analyses. The package also contains a supplementary daily ion-load time series with daily mean discharge, discharge observation counts, dissolved concentrations, and daily loads for calcium, magnesium, sodium, potassium, chloride, sulfate, nitrate, fluoride, dissolved silica, charge-balance bicarbonate, and total dissolved solids. The package contains GIS files, comma-separated value files (.csv), CSV data dictionaries, a file-level metadata table, a package-tree text file, and a readme text file.

10Be↗