SEARCH · Search NASA

Results for “randomized sampling”

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.

SourceResearch connectionFrom yearThrough year

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

At least 55 records · Page 3

All sources NASA NTRS DOE OSTI

DOE OSTI2018

Less is more: Sampling chemical space with active learning

We present the development of accurate and transferable machine learning (ML) potentials for predicting molecular energetics is a challenging task. The process of data generation to train such ML potentials is a task neither well understood nor researched in detail. In this work, we present a fully automated approach for the generation of datasets with the intent of training universal ML potentials. It is based on the concept of active learning (AL) via Query by Committee (QBC), which uses the disagreement between an ensemble of ML potentials to infer the reliability of the ensemble’s prediction. QBC allows the presented AL algorithm to automatically sample regions of chemical space where the ML potential fails to accurately predict the potential energy. AL improves the overall fitness of ANAKIN-ME (ANI) deep learning potentials in rigorous test cases by mitigating human biases in deciding what new training data to use. AL also reduces the training set size to a fraction of the data required when using naive random sampling techniques. To provide validation of our AL approach, we develop the COmprehensive Machine-learning Potential (COMP6) benchmark (publicly available on GitHub) which contains a diverse set of organic molecules. Active learning-based ANI potentials outperform the original random sampled ANI-1 potential with only 10% of the data, while the final active learning-based model vastly outperforms ANI-1 on the COMP6 benchmark after training to only 25% of the data. Finally, we show that our proposed AL technique develops a universal ANI potential (ANI-1x) that provides accurate energy and force predictions on the entire COMP6 benchmark. Finally, this universal ML potential achieves a level of accuracy on par with the best ML potentials for single molecules or materials, while remaining applicable to the general class of organic molecules composed of the elements CHNO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Statistical analysis on random quantum circuit sampling by Sycamore and Zuchongzhi quantum processors

Random quantum circuit sampling, a task to sample bit strings from a random quantum circuit, is considered a suitable benchmark task to demonstrate the outperformance of quantum computers even with noisy qubits. Recently, random quantum circuit sampling was performed on the Sycamore quantum processor with 53 qubits [Nature (London) 574, 505 (2019)] and on the Zuchongzhi quantum processor with 56 qubits [Phys. Rev. Lett. 127, 180501 (2021)]. Here, we analyze and compare the statistical properties of the outputs of the random quantum circuit sampling by the Sycamore and Zuchongzhi processors. Using the Marchenko-Pastur law of random matrices of bit strings and the Wasssertein distances between bit strings, we find that the statistical properties of Sycamore bit strings are quite different from those of Zuchongzhi bit strings, while both processors score similar values of linear cross-entropy fidelity for random circuit sampling. Some bit strings sampled by the Zuchongzhi processor pass the NIST random number tests while both Sycamore and Zuchongzhi processors show similar patterns in the heat maps of bit strings. Zuchongzhi bit strings are much closer to classical uniform random bits than those of Sycamore. It is shown that the statistical properties of bit strings of both random quantum circuits change little as the depth of the random quantum circuits increases. Our findings raise a question about the computational reliability of noisy quantum processors because two quantum processors with similar noise levels and similar qubit structures produced statistically different outputs for the same random quantum circuit sampling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Testing Nesting DXTRAN Spheres for Neutron Transport in Air

The deterministic transport sphere (DXTRAN sphere) is a technology that can be utilized in MCNP for improving sampling in the vicinity of a particular geometry, when the solid angle, between the source and particular geometry, is small. At a collision event, a DXTRAN particle is created and deterministically transported to the DXTRAN sphere, while the colliding particle (NONDXTRAN particle) continues transporting as if no DXTRAN event had occurred. Weight is balanced by killing the NONDXTRAN particle when traversing the DXTRAN sphere. If set up correctly, the DXTRAN particle placed on the DXTRAN sphere has a high probability of interacting with the geometry within the DXTRAN sphere. The Central Limit Theorem (CLT) states that the estimated mean approaches a normal distribution with known variance as the number of random samples grows sufficiently large. In reality the variance is seldom known and therefore must be estimated. In a Monte Carlo calculation, one must determine when the number of random samples is sufficiently large for the CLT to be satisfied. For the CLT to be satisfied, the first two moments (mean and variance) must exist. The second moment, the variance of a normal distribution is estimated. The slope test, which uses the largest 201 history scores of each tally fluctuation chart (TFC) bin fit to a Pareto function, is used to determine if the largest history scores decrease faster than 1/x{sup 3}. If the slope is less than 3, then enough histories have not yet been sampled such to meet the second moment existence requirement of the CLT. Usually, a slope of less than 3 indicates that the effects of high weight scores have not been satisfactorily sampled; such a consequence can also be manifested in examining trends in the 4. moment, the variance of the variance (VOV). For example, when examining the TFC, if the VOV is monotonically decreasing for a few sets of histories and then drastically increases for the next set of histories, chances are a rare high weight score, significantly greater than the average score, was encountered. As a result of the 1/R{sup 2} term, a point detector can achieve an extremely high weight, much greater than the average, as the distance from collision to point detector approaches zero. To remedy this difficulty, a 'radius of exclusion' is applied, where within the radius of exclusion 'the point detector estimate is assumed to be the average flux uniformly distributed'. A DXTRAN sphere can suffer from the same weight fluctuation as collisions in the vicinity of the DXTRAN sphere produce much larger weights than collisions happening far from the DXTRAN sphere. If the rare large weight put on the DXTRAN sphere then scores in a tally, there will be a significant increase in the VOV and the slope may drop below 3. To compliment that analysis, here we utilize an air composition and density that varies as a function of altitude, detailing the trials and tribulations of attempting to pass the 10 statistical checks for a variety of single and nested DXTRAN sphere approaches. The objective here is to illuminate important considerations for radiation transport problems with small solid angles in a scatter medium of few mean free paths (MFPs)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Sampling for Confidence: Guidance for Evaluating the Quality of Canister Sampling Plans

There is a need for an inspection frequency that demonstrates reasonable assurance that the confinement function of dual-purpose-canisters (DPCs) is maintained as these DPCs are returned to storage service following transportation. The DPCs contain spent fuel from shutdown reactor sites. The currently-proposed 100% DPC inspection frequency is overly conservative and unnecessary to demonstrate reasonable assurance that the confinement function of all DPCs is maintained for return to storage service. Testing all DPCs does not appropriately reflect the very low risk of leakage (i.e., low probability based on design and low consequences based on analysis). Currently, there are 1066 DPCs forecast to be loaded at reactor sites which either are shutdown or plan to cease operations by 2025. These DPCs may be transported by rail in sets of 3 to 5 DPCs per shipment. Assuming each rail consist originates at a single reactor site, an alternative proposal to test one canister/consist/site would result in 356 to 214 canisters, respectively, being tested given the population of 1,066 canisters This Savannah River National Laboratory (SRNL) report outlines statistically-based, random sampling plans that provide guidance on the number of samples of these canisters that are needed to establish bounds on the quality of the outcome of such sampling. The quality of each proposed sampling plan is expressed in the form of a statement that the number of undetected, unacceptable canisters in the population is less than some number, call it D, at a high level of confidence. In addition, evaluations using a similar approach for random sampling at the proposed levels of 214 and 356 canisters are provided.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

Sampling for Confidence: Guidance for Evaluating the Quality of Canister Sampling Plans

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Stochastic modeling of phosphorus transport in the Three Gorges Reservoir by incorporating variability associated with the phosphorus partition coefficient

Phosphorus (P) fate and transport plays a crucial role in the ecology of rivers and reservoirs in which eutrophication is limited by P. A key uncertainty in models used to help manage P in such systems is the partitioning of P to suspended and bed sediments. By analyzing data from field and laboratory experiments, we stochastically characterize the variability of the partition coefficient (Kd) and derive spatio-temporal solutions for P transport in the Three Gorges Reservoir (TGR). We formulate a set of stochastic partial different equations (SPDEs) to simulate P transport by randomly sampling Kd from the measured distributions, to obtain statistical descriptions of the P concentration and retention in the TGR. The correspondence between predicted and observed P concentrations and P retention in the TGR combined with the ability to effectively characterize uncertainty suggests that a model that incorporates the observed variability can better describe P dynamics and more effectively serve as a tool for P management in the system. This study highlights the importance of considering parametric uncertainty in estimating uncertainty/variability associated with simulated P transport.

Partition coefficient↗

DOE OSTI2023

Entropy-driven Optimal Sub-sampling of Fluid Dynamics for Developing Machine-learned Surrogates

Optimal sub-sampling of large datasets from fluid dynamics simulations is essential for training reduced-order machine learned models. A method using Shannon entropy was developed to weight flow features according to their level of information content, such that the most informative features can be extracted and used for training a surrogate model. The method is demonstrated in the canonical flow over a cylinder problem simulated with OpenFOAM. Both time-independent predictions and temporal forecasting were investigated as well as two types of prediction targets: local per-grid-point predictions and global per-time-step predictions. When tested on training a surrogate model, results indicate that our entropy-based sampling method typically outperforms random sampling and yields more reproducible results in less iterations. Finally, the method was used to train a surrogate model for modeling turbulence in magnetohydrodynamic flows, which revealed various challenges and opportunities for future research.

Brewer, Wes↗

DOE OSTI2024

Artificial Intelligence and Machine Learning Support for Probabilistic Fracture Mechanics

In this research, artificial intelligence and machine learning (ML) methods are used to search an uncertain parameter space more efficiently for the most important inputs with respect to response sensitivities. These methods are applied to the Extremely Low Probability of Rupture (xLPR) probabilistic fracture mechanics code used at the U.S. Nuclear Regulatory Commission (NRC) in support of nuclear regulatory research. This report documents two separate but related sub-tasks: (1) ranking important uncertain input features with respect to target outputs, determined by convergence in confidence intervals for increasing sample sizes using simple random sampling; and (2) implementation of a reduced-order surrogate model for fast, approximate sample generation. Unoptimized readily available off-the-shelf ML models were used in both sub-tasks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A globally sampled high-resolution hand-labeled validation dataset for evaluating surface water extent maps

Effective monitoring of global water resources is increasingly critical due to climate change and population growth. Advancements in remote sensing technology, specifically in spatial, spectral, and temporal resolutions, are revolutionizing water resource monitoring, leading to more frequent and high-quality surface water extent maps using various techniques such as traditional image processing and machine learning algorithms. However, satellite imagery datasets contain trade-offs that result in inconsistencies in performance, such as disparities in measurement principles between optical (e.g., Sentinel-2) and radar (e.g., Sentinel-1) sensors and differences in spatial and spectral resolutions among optical sensors. Therefore, developing accurate and robust surface water mapping solutions requires independent validations from multiple datasets to identify potential biases within the imagery and algorithms. However, high-quality validation datasets are expensive to build, and few contain information on water resources. For this purpose, we introduce a globally sampled, high-spatial-resolution dataset labeled using 3 m PlanetScope imagery. Our surface water extent dataset comprises 100 images, each with a size of 1024×1024 pixels, which were sampled using a stratified random sampling strategy covering all 14 biomes. We highlighted urban and rural regions, lakes, and rivers, including braided rivers and coastal regions. We evaluated two surface water extent mapping methods using our dataset – Dynamic World, based on Sentinel-2, and the NASA IMPACT model, based on Sentinel-1. Dynamic World achieved a mean intersection over union (IoU) of 72.16 % and F1 score of 79.70 %, while the NASA IMPACT model had a mean IoU of 57.61 % and F1 score of 65.79 %. Performance varied substantially across biomes, highlighting the importance of evaluating models on diverse landscapes to assess their generalizability and robustness. Our dataset can be used to analyze satellite products and methods, providing insights into their advantages and drawbacks. Our dataset offers a unique tool for analyzing satellite products, aiding the development of more accurate and robust surface water monitoring solutions. The dataset can be accessed via https://doi.org/10.25739/03nt-4f29.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Design of Experiments for Uncertainty Quantification on Sparsely Sampled Discrete Random Functions in Multiple Dimensions.

Abstract not provided.

Winokur, Justin↗

DOE OSTI2017

Evaluation of Uncertainty Treatments for Sparse Samples of Random Variables and Functions.

Abstract not provided.

Romero, Vicente J.↗

DOE OSTI2020

Smart Scattering Scanning Near-Field Optical Microscopy

Scattering scanning near-field optical microscopy (s-SNOM) provides spectroscopic imaging from molecular to quantum materials with few nanometer deep subdiffraction limited spatial resolution. However, in its conventional implementation s-SNOM is slow to effectively acquire a series of spatio-spectral images, especially with large fields of view. This problem is further exacerbated for weak resonance contrast or when using light sources with limited spectral irradiance. Indeed, the generally limited signal-to-noise ratio prevents sampling a weak signal at the Nyquist sampling rate. Here, we demonstrate how acquisition time and sampling rate can be significantly reduced by using compressed sampling, matrix completion, and adaptive random sampling, while maintaining or even enhancing the physical or chemical image content. We use fully sampled real data sets of molecular, biological, and quantum materials as ground-truth physical data and show how deep under-sampling with a corresponding reduction of acquisition time by 1 order of magnitude or more retains the core s-SNOM image information. We demonstrate that a sampling rate of up to 6× smaller than the Nyquist criterion can be applied, which would provide a 30-fold reduction in the data required under typical experimental conditions. Furthermore, our smart s-SNOM approach is generally applicable and provides systematic full spatio-spectral s-SNOM imaging with a large field of view at high spectral resolution and reduced acquisition time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

The Radiation Unit is Difficult for the General Public to Understand - An Easier Alternative Unit is Required - 17223

One of the difficult things to explain about nuclear power and/or radiation to the public is the 'radiation unit'. Especially after the Fukushima accident, many people are concerned about radiation, but over 70% of public who responded to the survey do not understand what the Bq (Becquerel) refers to. Changing the SI unit (International System of Units) is not easy, and instead, auxiliary units can be used. We considered several auxiliary units: one using an index number (like that for earthquakes), one that makes a comparison to general drug risk, one that makes a comparison to an amount of foodstuff (like BED), an introducing index comparing annual dose limit, using number compared to the background, and colorizing (i.e, red, green, blue). KHNP-CRI surveyed the public about radiation and radiation unit indexes to determine which was easiest to understand. For the question 'Do you know what the radiation unit Becquerel (Bq) is?', over 70% answered 'No'. When asked,'Do you think radioactivity is contagious and can be transmitted through a person's respiratory system or via skin contact?', over 47% answered 'It is definitely or possibly contagious'. When asked, 'Which would you prefer as an easier to understand radiation auxiliary unit, if it were to be changed?', over 70% preferred 'colorizing or figure'. It is interesting that men prefer figures whereas women prefer colorizing. The sample population of the survey was 500 adult men and women in Korea. The sampling error was based on random sampling, a confidence interval of 95%, and a standard maximum allowable sampling error of ± 4.4% point. The survey method was 'Computer Aided Telephone Interview' (CATI). (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

How to estimate soil organic carbon stocks of agricultural fields? perspectives using ex-ante evaluation

Estimating soil organic carbon (SOC) stocks of agricultural fields has a range of important applications from development of sustainable management practices to monitoring carbon stocks. There are many estimation strategies with the potential for more reliable estimates of SOC stock and more efficient use of soil sampling and analysis resources, especially by leveraging readily available auxiliary information such as remote sensing. However, concrete guidance for strategy selection is lacking. This study narrows this gap with a comparison of strategies for estimating deep SOC stock (0–60 cm) in a prototypical field. Using high density SOC stock measurements and simulation, we built on past studies by 1) ex-ante evaluating a large number of strategy options, 2) using a Bayesian approach to quantify the uncertainty of the comparison, and 3) considering multiple Bayesian models to assess sensitivity to this modeling choice. We found that, using readily available auxiliary information, both balanced and stratified sampling offer substantial improvements over simple random sampling. The auxiliary information most important for this improvement is a Sentinel-2 SOC index = blue / (green × red), followed by the topographic wetness index. We found that these results are robust to the choice of mapping method, but that there is uncertainty in the magnitude of improvement. Here, we recommend future studies implement this Bayesian approach for simulated ex-ante evaluation of SOC stock estimation strategies across more fields to investigate the generalizability of these findings.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Research Technology Laboratory (RTL) Disposition Program Final Status Survey Report

As part of the Battelle Facility Restoration Program (Smoter and Biebesheimer 2017), the Research Technology Laboratory (RTL) Complex was remediated through demolition and surveyed to show it meets the radiological release criteria for unrestricted use under the clearance process (DOE 2011). The restoration program has directed the implementation of the Multi-Agency Radiation Survey and Site Investigation Manual (MARSSIM) methodology (NRC 2011) to verify the suitability of the site to be released for unrestricted use under the clearance process in U.S. Department of Energy (DOE) Order 458.1 (Biebesheimer 2018a; DOE 2011). The use of MARSSIM is accepted by federal and state agencies, including DOE. This report documents how the MARSSIM process was used to assure any residual radioactivity is within acceptable levels and as low as reasonably achievable. Past land use for the RTL Complex property included agricultural, residential, and industrial activity. The historical site assessment (HSA) (Lindenmeier et al. 2015; Biebesheimer 2018b) identified use of radionuclides in past RTL Complex research and development activities from commissioning in 1966 until it was vacated in 2017. Based on the information provided in the HSA, the RTL Complex was delineated into six survey units. The 520 building footprint, tank vault and 530 building footprint, other building footprints, and pipeline survey units included excavated areas. The paved areas and open areas survey units were unexcavated areas. Survey units were all determined to be Class 3, with low probability of containing residual radioactivity, after demolition of the structures within the RTL Complex. The Research Technology Laboratory (RTL) Disposition Program: Final Status Survey Plan (Bunn et al. 2018) was designed and conducted to provide quantitative data regarding the residual radioactivity present in each survey unit. Authorized radiological release limits were developed and approved by the DOE Office of Science in December 2016 (DOE 2017). Fourteen random sample locations were identified within each survey unit. Forty-four specific judgmental sample locations were selected across the site based on information in the HSA. The number of sample locations within a survey unit ranged from 15 to 28, for a total of 127 random and judgmental sample locations identified across the RTL Complex. Sampling for the final status survey occurred over 12 days between November 11 and December 7, 2018. Laboratory results were independently validated by Analytical Quality Associates prior to evaluation. All of the over 880 residual radioactivity measurements were less than the release limits and action levels established through the RTL Disposition Program. A sum of fractions calculation for each survey unit resulted in values that were less than unity. Based on the results presented in this report, the restoration program recommends that the RTL Complex be released for unrestricted use.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Deterministic Linear Time for Maximal Poisson‐Disk Sampling using Chocks without Rejection or Approximation

Abstract We show how to sample uniformly within the three‐sided region bounded by a circle, a radial ray, and a tangent, called a “chock.” By dividing a 2D planar rectangle into a background grid, and subtracting Poisson disks from grid squares, we are able to represent the available region for samples exactly using triangles and chocks. Uniform random samples are generated from chock areas precisely without rejection sampling. This provides the first implemented algorithm for precise maximal Poisson‐disk sampling in deterministic linear time. We prove O(n · M(b) log b), where n is the number of samples, b is the bits of numerical precision and M is the cost of multiplication. Prior methods have higher time complexity, take expected time, are non‐maximal, and/or are not Poisson‐disk distributions in the most precise mathematical sense. We fill this theoretical lacuna.

Mitchell, Scott A.↗

DOE OSTI2020

Hyporheic, Floodplain, and Surface Water (on Floodplain and River) Geochemical Datasets, and Shapefiles on Meander C at the East River, Colorado

The purpose of this dataset was to sample surface water and groundwater geochemistry at random locations in the East River, Colorado to provide a broad spatial dataset of geochemistry. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. We conducted this random sampling at multiple time points including during the snowmelt flooding stage, during peak flood, during the falling limb of flood, and during baseflow. This datasets contain many datafiles. We include flat text files of surface water geochemistry including surface water on the floodplain and surface water in the river, geochemistry of floodplain pore-water samples, and geochemistry of hyporheic pore-water samples. All datasets are also included as shapefiles so location geochemistry is co-located with sampling locations and sampling depths. This datasets also has the locations of small channels, and hollows that are on top of floodplain Meander C. These small channels funnel surface water from the hillslope through the floodplain and out to the river. All text datasets can be analyzed with software such as Excel or R. All shapefiles can be viewed with freely available R packages such as Leaflet.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Convergence Study in Global Sensitivity Analysis

Monte Carlo (MC) sampling is a common method used to randomly sample a range of scenarios. The associated error follows a predictable rate of convergence of $1/\sqrt{N}$, such that quadrupling the sample size halves the error. This method is often employed in performing global sensitivity analysis which computes sensitivity indices, measuring fractional contributions of uncertain model inputs to the total output variance. In this study, several models are used to observe the rate of decay in the MC error in the estimation of the conditional variance, the total variance in the output, and the global sensitivity indices. The purpose is to examine the rate of convergence of the error in existing specialized, albeit MC-based, sampling methods for estimation of the sensitivity indices. It was found that the conditional variances and sensitivity indices all follow the $1/\sqrt{N}$ convergence rate. Future work will test the convergence of observables from more complex models such as ignition time in combustion.

97 MATHEMATICS AND COMPUTING↗