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At least 577 records · Page 32

Representation of Probability Density Functions from Orbit Determination using the Particle Filter

Statistical orbit determination enables us to obtain estimates of the state and the statistical information of its region of uncertainty. In order to obtain an accurate representation of the probability density function (PDF) that incorporates higher order statistical information, we propose the use of nonlinear estimation methods such as the Particle Filter. The Particle Filter (PF) is capable of providing a PDF representation of the state estimates whose accuracy is dependent on the number of particles or samples used. For this method to be applicable to real case scenarios, we need a way of accurately representing the PDF in a compressed manner with little information loss. Hence we propose using the Independent Component Analysis (ICA) as a non-Gaussian dimensional reduction method that is capable of maintaining higher order statistical information obtained using the PF. Methods such as the Principal Component Analysis (PCA) are based on utilizing up to second order statistics, hence will not suffice in maintaining maximum information content. Both the PCA and the ICA are applied to two scenarios that involve a highly eccentric orbit with a lower apriori uncertainty covariance and a less eccentric orbit with a higher a priori uncertainty covariance, to illustrate the capability of the ICA in relation to the PCA.

Mashiku, Alinda K.↗

Integrating Deep Learning and Hydrodynamic Modeling to Improve the Great Lakes Forecast

The Laurentian Great Lakes, one of the world’s largest surface freshwater systems, pose a modeling challenge in seasonal forecast and climate projection. While physics-based hydrodynamic modeling is a fundamental approach, improving the forecast accuracy remains critical. In recent years, machine learning (ML) has quickly emerged in geoscience applications, but its application to the Great Lakes hydrodynamic prediction is still in its early stages. This work is the first one to explore a deep learning approach to predicting spatiotemporal distributions of the lake surface temperature (LST) in the Great Lakes. Our study shows that the Long Short-Term Memory (LSTM) neural network, trained with the limited data from hypothetical monitoring networks, can provide consistent and robust performance. The LSTM prediction captured the LST spatiotemporal variabilities across the five Great Lakes well, suggesting an effective and efficient way for monitoring network design in assisting the ML-based forecast. Furthermore, we employed an explainable artificial intelligence (XAI) technique named SHapley Additive exPlanations (SHAP) to uncover how the features impact the LSTM prediction. Our XAI analysis shows air temperature is the most influential feature for predicting LST in the trained LSTM. The relatively large bias in the LSTM prediction during the spring and fall was associated with substantial heterogeneity of air temperature during the two seasons. In contrast, the physics-based hydrodynamic model performed better in spring and fall yet exhibited relatively large biases during the summer stratification period. Finally, we developed a statistical integration of the hydrodynamic modeling and deep learning results based on the Best Linear Unbiased Estimator (BLUE). The integration further enhanced prediction accuracy, suggesting its potential for next-generation Great Lakes forecast systems.

Xue, Pengfei (ORCID:000000025702421X)↗

Data-Efficient Generation of Protein Conformational Ensembles with Backbone-to-Side-Chain Transformers

Excitement at the prospect of using data-driven generative models to sample configurational ensembles of biomolecular systems stems from the extraordinary success of these models on a diverse set of high-dimensional sampling tasks. Unlike image generation or even the closely related problem of protein structure prediction, there are currently no data sources with sufficient breadth to parametrize generative models for conformational ensembles. To enable discovery, a fundamentally different approach to building generative models is required: models should be able to propose rare, albeit physical, conformations that may not arise in even the largest data sets. Here, in this work, we introduce a modular strategy to generate conformations based on “backmapping” from a fixed protein backbone that (1) maintains conformational diversity of the side chains and (2) couples the side-chain fluctuations using global information about the protein conformation. Our model combines simple statistical models of side-chain conformations based on rotamer libraries with the now ubiquitous transformer architecture to sample with atomistic accuracy. Together, these ingredients provide a strategy for rapid data acquisition and hence a crucial ingredient for scalable physical simulation with generative neural networks.

36 MATERIALS SCIENCE↗

Modeling, simulation, and analysis of optical remote sensing systems

Remote Sensing of the Earth's resources from space-based sensors has evolved in the past 20 years from a scientific experiment to a commonly used technological tool. The scientific applications and engineering aspects of remote sensing systems have been studied extensively. However, most of these studies have been aimed at understanding individual aspects of the remote sensing process while relatively few have studied their interrelations. A motivation for studying these interrelationships has arisen with the advent of highly sophisticated configurable sensors as part of the Earth Observing System (EOS) proposed by NASA for the 1990's. Two approaches to investigating remote sensing systems are developed. In one approach, detailed models of the scene, the sensor, and the processing aspects of the system are implemented in a discrete simulation. This approach is useful in creating simulated images with desired characteristics for use in sensor or processing algorithm development. A less complete, but computationally simpler method based on a parametric model of the system is also developed. In this analytical model the various informational classes are parameterized by their spectral mean vector and covariance matrix. These class statistics are modified by models for the atmosphere, the sensor, and processing algorithms and an estimate made of the resulting classification accuracy among the informational classes. Application of these models is made to the study of the proposed High Resolution Imaging Spectrometer (HRIS). The interrelationships among observational conditions, sensor effects, and processing choices are investigated with several interesting results.

Kerekes, John Paul↗

Assessment of climate variability of the Greenland Ice Sheet: Integration of in situ and satellite data

The proposed research involves the application of multispectral satellite data in combination with ground truth measurements to monitor surface properties of the Greenland Ice Sheet which are essential for describing the energy and mass of the ice sheet. Several key components of the energy balance are parameterized using satellite data and in situ measurements. The analysis will be done for a ten year time period in order to get statistics on the seasonal and interannual variations of the surface processes and the climatology. Our goal is to investigate to what accuracy and over what geographic areas large scale snow properties and radiative fluxes can be derived based upon a combination of available remote sensing and meteorological data sets. Operational satellite sensors are calibrated based on ground measurements and atmospheric modeling prior to large scale analysis to ensure the quality of the satellite data. Further, several satellite sensors of different spatial and spectral resolution are intercompared to access the parameter accuracy. Proposed parameterization schemes to derive key component of the energy balance from satellite data are validated. For the understanding of the surface processes a field program was designed to collect information on spectral albedo, specular reflectance, soot content, grain size and the physical properties of different snow types. Further, the radiative and turbulent fluxes at the ice/snow surface are monitored for the parameterization and interpretation of the satellite data. The expected results include several baseline data sets of albedo, surface temperature, radiative fluxes, and different snow types of the entire Greenland Ice Sheet. These climatological data sets will be of potential use for climate sensitivity studies in the context of future climate change.

Steffen, K.↗

Assessment of climate variability of the Greenland ice sheet: Integration of in situ and satellite data

The proposed research involves the application of multispectral satellite data in combination with ground truth measurements to monitor surface properties of the Greenland ice sheet which are essential for describing the energy and mass of the ice sheet. Several key components of the energy balance are parameterized using satellite data and in situ measurements. The analysis will be done for a ten year time period in order to get statistics on the seasonal and interannual variations of the surface processes and the climatology. Our goal is to investigate to what accuracy and over what geographic areas large scale snow properties and radiative fluxes can be derived based upon a combination of available remote sensing and meterological data sets. Data analysis showed the following results: (1)cloud classification based on longwave sky radiation revealed that overcast sky occurred for 25% of the time in winter, and for 15% in spring and summer respectively (winter and summer both show the same occurrence of clear sky of approximately 26%); (2) comparison of aerodynamic profile method with eddy correlation method to derive sensible and latent heat flux showed good agreement in the diurnal cycle and the turbulent fluxes were underestimated with the aerodynamic method by 10 - 30% as compared to the in situ eddy flux method; (3) the katabatic wind shows a distinct diurnal cycle with a maximum in the morning (7-9 h solar time) and a minimum in the later afternoon (18 h solar time); (4) snow grain size was modeled with a surface energy balance model (SNTHERM) and compared with in situ measurements. Sharp decreases in the modeled snow grain size, caused by accumulation events such as precipitation and deposition, could be verified with observational data; (4) radiative transfer modeling of firn supports our beliefs that the observed trends in 18 and 19 GHz passive microwave brightness temperatures are attributable to accumulation rate changes (modeling also indicates the above relationship is detectable because of the presence of depth hoar; (5) snow melt can be detected by a distinct signal in the passive microwave cross-polarized gradient ratio (19h-37v)/(19h+37v) and has been used for wet/dry snow classification; (6) top of the atmosphere (TOA) broadband albedos were derived from AVHRR visible and near infrared reflectances for the entire ice sheet from May 1990 - June 1991, and the highest albedo values are found along the southeast coast of the ice sheet which is consistent with the summer peak of precipitation due to onshore flow loaded with high water vapor content (TOA albedo values dropped to around 40% along the south-western coast during July and August due to bare ice surfaces); and (7) the net all-wave radiation balance at the top of the atmosphere is negative over the entire ice sheet except for the summer months - June-July-August (in June, the net radiation balance is slightly positive over the dry snow areas--15 W/m2).

Steffen, K.↗

Comparison of Histograms for Use in Cloud Observation and Modeling

Cloud observation and cloud modeling data can be presented in histograms for each characteristic to be measured. Combining information from single-cloud histograms yields a summary histogram. Summary histograms can be compared to each other to reach conclusions about the behavior of an ensemble of clouds in different places at different times or about the accuracy of a particular cloud model. As in any scientific comparison, it is necessary to decide whether any apparent differences are statistically significant. The usual methods of deciding statistical significance when comparing histograms do not apply in this case because they assume independent data. Thus, a new method is necessary. The proposed method uses the Euclidean distance metric and bootstrapping to calculate the significance level.

Green, Lisa↗

Pulling Marbles from a Bag: Deducing the Regional Impact History of the SPA Basin from Impact Melt Rocks

The South Pole-Aitken (SPA) basin is an important target for absolute age-dating. Vertical and lateral impact mixing ensures that regolith within SPA will contain rock fragments from SPA itself, local impact craters, and faraway giant basins. About 20% of the regolith at any given site is foreign [1, 2], but much of this material will be cold ejecta, not impact melt. We calculated the fraction of contributed impact melt using scaling laws to estimate the amount and provenance of impact melt, demonstrating that SPA melt is the dominant impact melt rock (>70%) likely to be present. We also constructed a statistical model to illustrate how many randomly-selected impact-melt fragments would need to be dated, and with what accuracy, to confidently reproduce the impact history of a site. A detailed impact history becomes recognizable after a few hundred to a thousand randomly-selected marbles, however, it will be useful to have more information (e.g. compositional, mineralogical, remote sensing) to group fragments. These exercises show that SPA melt has a high probability of being present in a scoop sample and that dating of a few hundred to a thousand impact-melt fragments will yield the impact history of the SPA basin.

Cohen, Barbara A.↗

Toward quantum Monte Carlo forces on heavier ions: Scaling properties

Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades because of their importance with spectroscopic observables and geometry optimization. Here, we benchmark the accuracy and computational cost of QMC forces. The zero-variance zero-bias (ZVZB) force estimator is used in standard variational and diffusion Monte Carlo simulations with mean-field based trial wavefunctions and atomic pseudopotentials. Statistical force uncertainties are obtained with a recently developed regression technique for heavy tailed QMC data [P. Lopez Rios and G. J. Conduit, Phys. Rev. E 99, 063312 (2019)]. By considering selected atoms and dimers with elements ranging from H to Zn (1 ≤ Z eff ≤ 20), we assess the accuracy and the computational cost of ZVZB forces as the effective pseudopotential valence charge, Z eff , increases. We find that the costs of QMC energies and forces approximately follow simple power laws in Zeff. The force uncertainty grows more rapidly, leading to a best case cost scaling relationship of approximately Z e ff 6.5 ( 3 ) for diffusion Monte Carlo. We find that the accessible system size at fixed computational cost scales as Z e ff − 2 , insensitive to model assumptions or the use of the “space warp” variance-reduction technique. Our results predict the practical cost of obtaining forces for a range of materials, such as transition metal oxides where QMC forces have yet to be applied, and underscore the importance of further developing force variance-reduction techniques, particularly for atoms with high Z eff .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Monitoring Water-Related Ecosystems with Earth Observation Data in Support of Sustainable Development Goal (SDG) 6 Reporting

Lack of national data on water-related ecosystems is a major challenge to achieving the Sustainable Development Goal (SDG) 6 targets by 2030. Monitoring surface water extent, wetlands, and water quality from space can be an important asset for many countries in support of SDG 6 reporting. We demonstrate the potential for Earth observation (EO) data to support country reporting for SDG Indicator 6.6.1, ‘Change in the extent of water-related ecosystems over time’ and identify important considerations for countries using these data for SDG reporting. The spatial extent of water-related ecosystems, and the partial quality of water within these ecosystems is investigated for seven countries. Data from the Moderate Resolution Imaging Spectroradiometer (MODIS) and Landsat 5, 7, and 8 with Shuttle Radar Topography Mission (SRTM) are used to measure surface water extent at 250 m and 30 m spatial resolution, respectively, in Cambodia, Jamaica, Peru, the Philippines, Senegal, Uganda, and Zambia. The extent of mangroves is mapped at 30 m spatial resolution using Landsat 8 Operational Land Imager (OLI), Sentinel-1, and SRTM data for Jamaica, Peru, and Senegal. Using Landsat 8 and Sentinel 2A imagery, total suspended solids and chlorophyll-a are mapped over time for a select number of large surface water bodies in Peru, Senegal, and Zambia. All of the EO datasets used are of global coverage and publicly available at no cost. The temporal consistency and long time-series of many of the datasets enable replicability over time, making reporting of change from baseline values consistent and systematic. We find that statistical comparisons between different surface water data products can help provide some degree of confidence for countries during their validation process and highlight the need for accuracy assessments when using EO-based land change data for SDG reporting. We also raise concern that EO data in the context of SDG Indicator 6.6.1 reporting may be more challenging for some countries, such as small island nations, than others to use in assessing the extent of water-related ecosystems due to scale limitations and climate variability. Country-driven validation of the EO data products remains a priority to ensure successful data integration in support of SDG Indicator 6.6.1 reporting. Multi-country studies such as this one can be valuable tools for helping to guide the evolution of SDG monitoring methodologies and provide a useful resource for countries reporting on water-related ecosystems. The EO data analyses and statistical methods used in this study can be easily replicated for country-driven validation of EO data products in the future.

water-related ecosystems; surface water extent; ma↗

Monitoring Water-Related Ecosystems with Earth Observation Data in Support of Sustainable Development Goal (SDG) 6 Reporting

Lack of national data on water-related ecosystems is a major challenge to achieving the Sustainable Development Goal (SDG) 6 targets by 2030. Monitoring surface water extent, wetlands, and water quality from space can be an important asset for many countries in support of SDG 6reporting. We demonstrate the potential for Earth observation (EO) data to support country reporting for SDG Indicator 6.6.1, ‘Change in the extent of water-related ecosystems over time’ and identify important considerations for countries using these data for SDG reporting. The spatial extent of water-related ecosystems, and the partial quality of water within these ecosystems is investigated for seven countries. Data from the Moderate Resolution Imaging Spectroradiometer (MODIS) and Landsat 5, 7, and 8 with Shuttle Radar Topography Mission (SRTM) are used to measure surface water extent at 250 m and 30 m spatial resolution, respectively, in Cambodia, Jamaica, Peru, the Philippines, Senegal, Uganda, and Zambia. The extent of mangroves is mapped at 30 m spatial resolution using Landsat 8 Operational Land Imager (OLI), Sentinel-1, and SRTM data for Jamaica, Peru, and Senegal. Using Landsat 8 and Sentinel 2A imagery, total suspended solids and chlorophyll-a are mapped overtime for a select number of large surface water bodies in Peru, Senegal, and Zambia. All of the EO datasets used are of global coverage and publicly available at no cost. The temporal consistency and long time-series of many of the datasets enable replicability over time, making reporting of change from baseline values consistent and systematic. We find that statistical comparisons between different surface water data products can help provide some degree of confidence for countries during their validation process and highlight the need for accuracy assessments when using EO-based land change data for SDG reporting. We also raise concern that EO data in the context of SDG Indicator 6.6.1reporting may be more challenging for some countries, such as small island nations, than others to use in assessing the extent of water-related ecosystems due to scale limitations and climate variability. Country-driven validation of the EO data products remains a priority to ensure successful data integration in support of SDG Indicator 6.6.1 reporting. Multi-country studies such as this one can be valuable tools for helping to guide the evolution of SDG monitoring methodologies and provide a useful resource for countries reporting on water-related ecosystems. The EO data analyses and statistical methods used in this study can be easily replicated for country-driven validation of EO data products in the future.

Raha Hakimdavar↗

Testing the accuracy of remote sensing land use maps

Some of the main aspects that need to be considered in a remote sensing sampling design are: (1) the frequency that any one land use type (on the ground) is erroneously attributed to another class by the interpreter; (2) the frequency that the wrong land use (as observed on the ground) is erroneously included in any one class by the remote sensing interpreter; (3) the proportion of all land (as determined in the field) that is mistakenly attributed by the interpreter; and (4) the determination of whether the mistakes are random (so that the overall proportions are approximately correct) or subject to a persistent bias. A sampling and statistical testing procedure is presented which allows an approximate answer to each of these aspects. The concept developed and described incorporates the probability of making incorrect interpretations at particular prescribed accuracy levels, for a certain number of errors, for a particular sample size. It is considered that this approach offers a meaningful explanation of the interpretation accuracy level of an entire remote sensing land use survey.

Vangenderen, J. L.↗

Interface learning in fluid dynamics: Statistical inference of closures within micro–macro-coupling models

Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of the solution is governed by how the information is exchanged between these solvers at the interface and several methods have been devised for such coupling problems. In this article, we construct a data-driven model by spatially coupling a microscale lattice Boltzmann method (LBM) solver and macroscale finite difference method (FDM) solver for reaction-diffusion systems. The coupling between the micro-macro solvers has one to many mapping at the interface leading to the interface closure problem, and we propose a statistical inference method based on neural networks to learn this closure relation. The performance of the proposed framework in a bifidelity setting partitioned between the FDM and LBM domain shows its promise for complex systems where analytical relations between micro-macro solvers are not available.

42 ENGINEERING↗

Challenging problems of quality assurance and quality control (QA/QC) of meteorological time series data

Abstract Representativeness and quality of collected meteorological data impact accuracy and precision of climate, hydrological, and biogeochemical analyses and predictions. We developed a comprehensive Quality Assurance (QA) and Quality Control (QC) statistical framework, consisting of three major phases: Phase I—Preliminary data exploration, i.e., processing of raw datasets, with the challenging problems of time formatting and combining datasets of different lengths and different time intervals; Phase II—QA of the datasets, including detecting and flagging of duplicates, outliers, and extreme data; and Phase III—the development of time series of a desired frequency, imputation of missing values, visualization and a final statistical summary. The paper includes two use cases based on the time series data collected at the Billy Barr meteorological station (East River Watershed, Colorado), and the Barro Colorado Island (BCI, Panama) meteorological station. The developed statistical framework is suitable for both real-time and post-data-collection QA/QC analysis of meteorological datasets.

54 ENVIRONMENTAL SCIENCES↗

Ex Machina Determination of Structural Correlation Functions

Determining the structural properties of condensed-phase systems is a fundamental problem in theoretical statistical mechanics. In this study, we present a machine learning method that is able to predict structural correlation functions with significantly improved accuracy in comparison with traditional approaches. The usefulness of this ex machina (from the machine) approach is illustrated by predicting the radial distribution functions of two paradigmatic condensed-phase systems, a Lennard-Jones fluid and a hard-sphere fluid, and then comparing those results to the results obtained using both integral equation methods and empirically motivated analytical functions. We find that application of the developed ex machina method typically decreases the predictive error by more than an order of magnitude in comparison with traditional theoretical methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data and Scripts associated with: “Laboratory evaluation of open source and commercial electrical conductivity sensor precision and accuracy”

This data package is associated with the publication “Laboratory evaluation of open source and commercial electrical conductivity sensor precision and accuracy: How do they compare?” submitted to PLOS ONE and accepted for publication (Fulton, S.G. et al. 2023; doi not yet available).Variation in electrical conductivity (EC) of water is important to reveal environmental disturbance and natural dynamics, including factors such as anthropogenic salinization. This data package supports a study addressing the need for a robust performance assessment of open source (OS) EC sensors. We evaluated the accuracy (mean error, %) and precision (sample standard deviation) of OS EC sensors in the laboratory via comparison to EC calibration standards using three different OS and OS/commercial-hybrid (OS/C) EC sensors and data logger configurations and two commercial (C) EC sensors and data logger configurations. We also evaluated the effect of cable length (7.5 m and 30 m) and sensor calibration on OS sensor accuracy and precision. This data package presents the results from the different testing laboratory configurations. It also includes an R script for statistical analysis of the data and an Arduino IDE file used to calibrate and collect data with the OS Atlas EC sensor. File types are .csv, .pdf, .R, and .ino.

54 ENVIRONMENTAL SCIENCES↗

Enhanced climate reproducibility testing with false discovery rate correction

Simulating the Earth's climate is an important and complex problem, thus climate models are similarly complex, comprised of millions of lines of code. In order to appropriately utilize the latest computational and software infrastructure advancements in Earth system models running on modern hybrid computing architectures to improve their performance, precision, accuracy, or all three; it is important to ensure that model simulations are repeatable and robust. This introduces the need for establishing statistical or non-bit-for-bit reproducibility, since bit-for-bit reproducibility may not always be achievable. Here, we propose a short-simulation ensemble-based test for an atmosphere model to evaluate the null hypothesis that modified model results are statistically equivalent to that of the original model. We implement this test in version 2 of the US Department of Energy's Energy Exascale Earth System Model (E3SM). The test evaluates a standard set of output variables across the two simulation ensembles and uses a false discovery rate correction to account for multiple testing. The false positive rates of the test are examined using re-sampling techniques on large simulation ensembles and are found to be lower than the currently implemented bootstrapping-based testing approach in E3SM. We also evaluate the statistical power of the test using perturbed simulation ensemble suites, each with a progressively larger magnitude of change to a tuning parameter. The new test is generally found to exhibit more statistical power than the current approach, being able to detect smaller changes in parameter values with higher confidence.

Kelleher, Michael E. [Oak Ridge National Laborator↗

The use of ERTS-1 multispectral imagery for crop identification in a semi-arid climate

Crop identification using multispectral satellite imagery and multivariate pattern recognition was used to identify wheat accurately in Greeley County, Kansas. A classification accuracy of 97 percent was found for wheat and the wheat estimate in hectares was within 5 percent of the USDA's Statistical Reporting Service estimate for 1973. The multispectral response of cotton and sorghum in Texas was not unique enough to distinguish between them nor to separate them from other cultivated crops.

Stockton, J. G.↗