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NASA NTRSDate not supplied

Effects of Dose Error and Sample Size on Sonic Boom Dose-response Curves

NASA will soon be collecting noise-annoyance community survey data as the X-59 aircraft flies supersonically over several communities in the USA. Sparse measurements of the X-59 sonic thumps will be used together with physics-based simulations to estimate noise doses at survey participant locations. These dose estimates have associated error that affects the accuracy of modeled dose-response curves, which can result in misestimation of annoyance. The precision in dose-response curves is also a consideration in selecting the number of survey participants. To enable pretest studies of dose error and precision, simulated dose-response data were generated based on NASA’s Quiet Supersonic Flights 2018 test. The data included various degrees of dose error and sample size. Frequentist multilevel logistic regression models were fit to the true and perturbed dose-response data. Simple proportional relationships were identified between the model parameters and the perturbation standard deviation. The summary dose-response curves illustrate the impact on accuracy if dose error is not accounted for in the model. The precision in the dose-response curves is also shown as the number of participants and degree of participation is varied. Finally, sampling variability is illustrated by showing the dose-response curves for several replicates with random draws of participants and errors.

X-59↗

NASA NTRSDate not supplied

Effects of Dose Error and Sample Size on Sonic Boom Dose-Response Curves

X-59↗

NASA NTRS2017

Nominal 30-M Cropland Extent Map of Continental Africa by Integrating Pixel-Based and Object-Based Algorithms Using Sentinel-2 and Landsat-8 Data on Google Earth Engine

A satellite-derived cropland extent map at high spatial resolution (30-m or better) is a must for food and water security analysis. Precise and accurate global cropland extent maps, indicating cropland and non-cropland areas, is a starting point to develop high-level products such as crop watering methods (irrigated or rainfed), cropping intensities (e.g., single, double, or continuous cropping), crop types, cropland fallows, as well as assessment of cropland productivity (productivity per unit of land), and crop water productivity (productivity per unit of water). Uncertainties associated with the cropland extent map have cascading effects on all higher-level cropland products. However, precise and accurate cropland extent maps at high spatial resolution over large areas (e.g., continents or the globe) are challenging to produce due to the small-holder dominant agricultural systems like those found in most of Africa and Asia. Cloud-based Geospatial computing platforms and multi-date, multi-sensor satellite image inventories on Google Earth Engine offer opportunities for mapping croplands with precision and accuracy over large areas that satisfy the requirements of broad range of applications. Such maps are expected to provide highly significant improvements compared to existing products, which tend to be coarser in resolution, and often fail to capture fragmented small-holder farms especially in regions with high dynamic change within and across years. To overcome these limitations, in this research we present an approach for cropland extent mapping at high spatial resolution (30-m or better) using the 10-day, 10 to 20-m, Sentinel-2 data in combination with 16-day, 30-m, Landsat-8 data on Google Earth Engine (GEE). First, nominal 30-m resolution satellite imagery composites were created from 36,924 scenes of Sentinel-2 and Landsat-8 images for the entire African continent in 2015-2016. These composites were generated using a median-mosaic of five bands (blue, green, red, near-infrared, NDVI) during each of the two periods (period 1: January-June 2016 and period 2: July-December 2015) plus a 30-m slope layer derived from the Shuttle Radar Topographic Mission (SRTM) elevation dataset. Second, we selected Cropland/Non-cropland training samples (sample size 9791) from various sources in GEE to create pixel-based classifications. As supervised classification algorithm, Random Forest (RF) was used as the primary classifier because of its efficiency, and when over-fitting issues of RF happened due to the noise of input training data, Support Vector Machine (SVM) was applied to compensate for such defects in specific areas. Third, the Recursive Hierarchical Segmentation (RHSeg) algorithm was employed to generate an object-oriented segmentation layer based on spectral and spatial properties from the same input data. This layer was merged with the pixel-based classification to improve segmentation accuracy. Accuracies of the merged 30-m crop extent product were computed using an error matrix approach in which 1754 independent validation samples were used. In addition, a comparison was performed with other available cropland maps as well as with LULC maps to show spatial similarity. Finally, the cropland area results derived from the map were compared with UN FAO statistics. The independent accuracy assessment showed a weighted overall accuracy of 94, with a producers accuracy of 85.9 (or omission error of 14.1), and users accuracy of 68.5 (commission error of 31.5) for the cropland class. The total net cropland area (TNCA) of Africa was estimated as 313 Mha for the nominal year 2015.

Cropland mapping; cropland areas; 30-m; Landsat-8;↗

DOE OSTI2025

HfZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-zirconium (Hf-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions.

36 MATERIALS SCIENCE↗

DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗

DOE OSTI2025

HfTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-tantalum (Hf-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ta. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect BCC lattice sites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,040 randomized atomic structures over 31 chemical compositions. Further methodological and structural information is contained in the dataset README.txt file.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Doppler Global Velocimeter Development for the Large Wind Tunnels at Ames Research Center

Development of an optical, laser-based flow-field measurement technique for large wind tunnels is described. The technique uses laser sheet illumination and charged coupled device detectors to rapidly measure flow-field velocity distributions over large planar regions of the flow. Sample measurements are presented that illustrate the capability of the technique. An analysis of measurement uncertainty, which focuses on the random component of uncertainty, shows that precision uncertainty is not dependent on the measured velocity magnitude. For a single-image measurement, the analysis predicts a precision uncertainty of +/-5 m/s. When multiple images are averaged, this uncertainty is shown to decrease. For an average of 100 images, for example, the analysis shows that a precision uncertainty of +/-0.5 m/s can be expected. Sample applications show that vectors aligned with an orthogonal coordinate system are difficult to measure directly. An algebraic transformation is presented which converts measured vectors to the desired orthogonal components. Uncertainty propagation is then used to show how the uncertainty propagates from the direct measurements to the orthogonal components. For a typical forward-scatter viewing geometry, the propagation analysis predicts precision uncertainties of +/-4, +/-7, and +/-6 m/s, respectively, for the U, V, and W components at 68% confidence.

Reinath, Michael S.↗

DOE OSTI2016

Generalized logarithmic scaling for high-order moments of the longitudinal velocity component explained by the random sweeping decorrelation hypothesis

Expressions for the logarithmic variations of the normalized turbulent longitudinal velocity ($\overline{u^2p}^+$)1/p with normalized distance z/δ from a boundary for high-order (p) moments in the intermediate region of wall bounded flows characterized by thickness δ are derived. The ansatz that ($\overline{u^2p}^+$)1/p variation in ln(z/δ) originates from a compound effect of random sweeping and -1 power-law scaling in the longitudinal velocity spectrum E u (k) is discussed, where k is the wavenumber. Using velocity time series sampled above a uniform ice sheet, an E u (k) ~ k-1 scaling is confirmed for kz < 1 and kδ > 1. The data were then used to analyze assumptions required for the utility of the random sweeping decorrelation (RSD) hypothesis connecting the k-1 power-law with log-scaling in ($\overline{u^2p}^+$)1/p. It has been found out that while the RSD hypothesis is operationally applicable to scales associated with attached eddies bounded by kz < 1 and kδ > 1, significant interactions among high-order turbulent velocity and velocity increments lead to the conclusion that the RSD hypothesis cannot be exactly valid. Lastly, its operational utility stems from the observations that some of the interaction terms among the high-order velocity and velocity increments act in opposite directions thereby canceling their additive effects in RSD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Statistical-learning strategies generate only modestly performing predictive models for urinary symptoms following external beam radiotherapy of the prostate: A comparison of conventional and machine-learning methods

Purpose: Given the paucity of available data concerning radiotherapy-induced urinary toxicity, it is important to ensure derivation of the most robust models with superior predictive performance. This work explores multiple statistical-learning strategies for prediction of urinary symptoms following external beam radiotherapy of the prostate. Methods: The performance of logistic regression, elastic-net, support-vector machine, random forest, neural network, and multivariate adaptive regression splines (MARS) to predict urinary symptoms was analyzed using data from 754 participants accrued by TROG03.04-RADAR. Predictive features included dose-surface data, comorbidities, and medication-intake. Four symptoms were analyzed: dysuria, haematuria, incontinence, and frequency, each with three definitions (grade ≥ 1, grade ≥ 2 and longitudinal) with event rate between 2.3% and 76.1%. Repeated cross-validations producing matched models were implemented. A synthetic minority oversampling technique was utilized in endpoints with rare events. Parameter optimization was performed on the training data. Area under the receiver operating characteristic curve (AUROC) was used to compare performance using sample size to detect differences of ≥0.05 at the 95% confidence level. Results: Logistic regression, elastic-net, random forest, MARS, and support-vector machine were the highest-performing statistical-learning strategies in 3, 3, 3, 2, and 1 endpoints, respectively. Logistic regression, MARS, elastic-net, random forest, neural network, and support-vector machine were the best, or were not significantly worse than the best, in 7, 7, 5, 5, 3, and 1 endpoints. The best-performing statistical model was for dysuria grade ≥ 1 with AUROC ± standard deviation of 0.649 ± 0.074 using MARS. For longitudinal frequency and dysuria grade ≥ 1, all strategies produced AUROC>0.6 while all haematuria endpoints and longitudinal incontinence models produced AUROC<0.6. Conclusions: Logistic regression and MARS were most likely to be the best-performing strategy for the prediction of urinary symptoms with elastic-net and random forest producing competitive results. The predictive power of the models was modest and endpoint-dependent. New features, including spatial dose maps, may be necessary to achieve better models.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Uniformly Ordered Binary Decision Algorithm for Benchmark Experiment Correlations in Whisper Validation

When performing a validation exercise for determining the upper subcritical limit of a nuclear criticality safety application, an analyst should select and perform a statistical analysis on a population of benchmark experiments that are neutronically similar to the application. The size of this population should be sufficiently large such that the statistical analysis has a high degree of confidence that the bias plus bias uncertainty (calculational margin) has been accurately quantified. A complication arises because many benchmark experiments share common components, leading to correlations in their measured effective multiplication factors. Correlations between benchmark experiments within the population reduces its predictive power. This motivates the need for methods that consider benchmark experiment correlations and ensure adequate statistical significance of results. The Whisper code is a statistical analysis pack- age that incorporates nuclear data sensitivity coefficients from MCNP to assess benchmark experiment similarity and then performs an extreme-value analysis to estimate the bias plus bias uncertainty. The original methodology in Whisper does not consider the effect of benchmark experiment correlations when making this estimation, and this summary proposes the uniformly ordered binary decision algorithm to address this shortcoming. The original methodology in Whisper computes similarity coefficients ck for an application compared to all benchmark experiments in its library and develops weighting factors for a selected population proportional to the ck values. The methodology can be interpreted as statistically emulating a validation exercise for a particular application where the weighting factors may be viewed as the likelihood that an analyst would include a particular benchmark experiment within the population. The effective sample size of the population is the expected or mean number of benchmark experiments in the population. The uniformly ordered binary decision algorithm identifies clusters of correlated benchmark experiments within the population and then computes adjusted weighting factors based on the magnitude of the correlation coefficients within the cluster to compute a reduced effective sample size accounting for the lower information content because of correlations. Benchmark experiments within the cluster are ordered randomly with equal probability and probabilistic decisions are made as to whether a benchmark. experiment within the cluster should treated as redundant with a previous one; if two redundant benchmark experiments are included, then the conservative worst case bias plus bias uncertainty is used and the pair is counted as a single benchmark experiment in the population. Results are provided for HEU solutions in a research version of the Whisper software using benchmark experiment correlations provided by DICE, the Database for the International Criticality Safety Benchmark Evaluation Project (ICSBEP). These show that there can be a significant increase in the bias plus bias uncertainty because the effective sample size is reduced, and therefore the algorithm, needing to meet sample size requirements, expands the benchmark experiment population by accepting less similar benchmark experiments that would have otherwise not been included.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

WE-AB-207A-04: Random Undersampled Cone Beam CT: Theoretical Analysis and a Novel Reconstruction Method

Purpose: Reducing x-ray exposure and speeding up data acquisition motived studies on projection data undersampling. It is an important question that for a given undersampling ratio, what the optimal undersampling approach is. In this study, we propose a new undersampling scheme: random-ray undersampling. We will mathematically analyze its projection matrix properties and demonstrate its advantages. We will also propose a new reconstruction method that simultaneously performs CT image reconstruction and projection domain data restoration. Methods: By representing projection operator under the basis of singular vectors of full projection operator, matrix representations for an undersampling case can be generated and numerical singular value decomposition can be performed. We compared properties of matrices among three undersampling approaches: regular-view undersampling, regular-ray undersampling, and the proposed random-ray undersampling. To accomplish CT reconstruction for random undersampling, we developed a novel method that iteratively performs CT reconstruction and missing projection data restoration via regularization approaches. Results: For a given undersampling ratio, random-ray undersampling preserved mathematical properties of full projection operator better than the other two approaches. This translates to advantages of reconstructing CT images at lower errors. Different types of image artifacts were observed depending on undersampling strategies, which were ascribed to the unique singular vectors of the sampling operators in the image domain. We tested the proposed reconstruction algorithm on a Forbid phantom with only 30% of the projection data randomly acquired. Reconstructed image error was reduced from 9.4% in a TV method to 7.6% in the proposed method. Conclusion: The proposed random-ray undersampling is mathematically advantageous over other typical undersampling approaches. It may permit better image reconstruction at the same undersampling ratio. The novel algorithm suitable for this random-ray undersampling was able to reconstruct high-quality images.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1996

Dynamics of Disorder-Order Transitions in Hard Sphere Colloidal Dispersions in micro-g

We performed a series of experiments on 0.518 millimeter PMMA spheres suspended in an index matching mixture of decalin and tetralin the microgravity environment provided by the Shuttle Columbia on mission STS-73. The samples ranged in concentration from 0.49 to 0.62. volume fraction (phi) of spheres, which covers the range in which liquid, coexistence, solid and glass phases are expected from Earth bound experiments. Light scattering was used to probe the static structure, and the particle dynamics. Digital and 35 mm photos provided information on the morphology of the crystals. In general, the crystallites grew considerably larger (roughly an order of magnitude larger) than the same samples with identical treatment in 1 g. The dynamic light scattering shows the typical short time diffusion and long time caging effects found in 1 g. The surprises that were encountered in microgravity include the preponderance of random hexagonal close packed (RHCP) structures and the complete absence of the expected face centered cubic (FCC) structure, existence of large dendritic crystals floating in the coexistence samples (where liquid and solid phases coexist) and the rapid crystallization of samples which exist only in glass phase under the influence of one g. These results suggest that colloidal crystal growth is profoundly effected by gravity in yet unrecognized ways. We suspect that the RCHP structure is related to the nonequilibrium growth that is evident from the presence of dendrites. An analysis of the dendritic growth instabilities is presented within the framework of the Ackerson-Schatzel equation.

Zhu, J. X.↗

DOE OSTI2025

Computational Power of Random Quantum Circuits in Arbitrary Geometries

Empirical evidence for a gap between the computational powers of classical and quantum computers has been provided by experiments that sample the output distributions of two-dimensional quantum circuits. Many attempts to close this gap have utilized classical simulations based on tensor network techniques, and their limitations shed light on the improvements to quantum hardware required to frustrate classical simulability. In particular, quantum computers having in excess of approximately 50 qubits are primarily vulnerable to classical simulation due to restrictions on their gate fidelity and their connectivity, the latter determining how many gates are required (and, therefore, how much infidelity is suffered) in generating highly entangled states. Here, we describe recent hardware upgrades to Quantinuum’s H2 quantum computer, enabling it to operate on up to 56 qubits with arbitrary connectivity and 99.843(5)% two-qubit gate fidelity. We define a class of circuits with random geometries that become hard to classically simulate in very low depth and implement them utilizing the flexible connectivity of H2. A careful analysis demonstrating the fast saturation of classical simulation complexity with depth indicates that H2 can yield data well beyond the reach of state-of-the art classical simulation methods at unprecedented fidelities. We find that the considerable difficulty of classically simulating H2 is likely limited only by qubit number, demonstrating the promise and scalability of the quantum charge-coupled device architecture as continued progress is made toward building larger machines. Published by the American Physical Society 2025

DeCross, M.↗

DOE OSTI2015

SU-E-T-769: T-Test Based Prior Error Estimate and Stopping Criterion for Monte Carlo Dose Calculation in Proton Therapy

Purpose: The Monte Carlo (MC) method is a gold standard for dose calculation in radiotherapy. However, it is not a priori clear how many particles need to be simulated to achieve a given dose accuracy. Prior error estimate and stopping criterion are not well established for MC. This work aims to fill this gap. Methods: Due to the statistical nature of MC, our approach is based on one-sample t-test. We design the prior error estimate method based on the t-test, and then use this t-test based error estimate for developing a simulation stopping criterion. The three major components are as follows.First, the source particles are randomized in energy, space and angle, so that the dose deposition from a particle to the voxel is independent and identically distributed (i.i.d.).Second, a sample under consideration in the t-test is the mean value of dose deposition to the voxel by sufficiently large number of source particles. Then according to central limit theorem, the sample as the mean value of i.i.d. variables is normally distributed with the expectation equal to the true deposited dose.Third, the t-test is performed with the null hypothesis that the difference between sample expectation (the same as true deposited dose) and on-the-fly calculated mean sample dose from MC is larger than a given error threshold, in addition to which users have the freedom to specify confidence probability and region of interest in the t-test based stopping criterion. Results: The method is validated for proton dose calculation. The difference between the MC Result based on the t-test prior error estimate and the statistical Result by repeating numerous MC simulations is within 1%. Conclusion: The t-test based prior error estimate and stopping criterion are developed for MC and validated for proton dose calculation. Xiang Hong and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang Talent Program (#14PJ1404500)

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Adversarial uncertainty quantification in physics-informed neural networks

Here, we introduce a deep learning framework for quantifying and propagating uncertainty in systems governed by non-linear differential equations using physics-informed neural networks. Specifically, we employ latent variable models to construct probabilistic representations for the system states, and put forth an adversarial inference procedure for training them on data, while constraining their predictions to satisfy given physical laws expressed by partial differential equations. Such physics-informed constraints provide a regularization mechanism for effectively training deep generative models as surrogates of physical systems in which the cost of data acquisition is high, and training data-sets are typically small. This provides a flexible framework for characterizing uncertainty in the outputs of physical systems due to randomness in their inputs or noise in their observations that entirely bypasses the need for repeatedly sampling expensive experiments or numerical simulators. Moreover, we demonstrate the effectiveness of our approach through a series of examples involving uncertainty propagation in non-linear conservation laws, and the discovery of constitutive laws for flow through porous media directly from noisy data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Empowering Machine Learning Forecasting of Labquake Using Event‐Based Features and Clustering Characteristics

Abstract Following recent advances of machine learning (ML), we present a novel approach to extract spatiotemporal seismo‐mechanical features from Acoustic Emission (AE) catalogs to empower ML‐based forecasting. The AE data were recorded during laboratory stick‐slip experiments on granite samples cut by rough faults. Based on the features computed for a past time window, a random forest (RF) classifier is used to forecast the occurrence of a large magnitude event ( M AE > 3.5) in the next time window. Event‐based features allow us to associate informative time‐space characteristics to each feature and nearest‐neighbor clustering analysis enables us to separate background and clustered seismicity and train individual models. The results show that the separation of AEs enhances the forecasting accuracy from 73.2% for the entire catalog up to 82.1% and 89.0% if background and clustered events are used separately. The presented new approach may be upscaled for applications to forecast tectonic earthquakes.

Karimpouli, Sadegh↗