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At least 379 records · Page 21

nPINNs: nonlocal Physics-Informed Neural Networks for a parametrized nonlocal universal Laplacian operator. Algorithms and Applications

Physics-informed neural networks (PINNs) are effective in solving inverse problems based on differential and integro-differential equations with sparse, noisy, unstructured, and multifidelity data. PINNs incorporate all available information, including governing equations (reflecting physical laws), initial-boundary conditions, and observations of quantities of interest, into a loss function to be minimized, thus recasting the original problem into an optimization problem. In this paper, we extend PINNs to parameter and function inference for integral equations such as nonlocal Poisson and nonlocal turbulence models, and we refer to them as nonlocal PINNs (nPINNs). The contribution of the paper is three-fold. First, we propose a unified nonlocal Laplace operator, which converges to the classical Laplacian as one of the operator parameters, the nonlocal interaction radius δ goes to zero, and to the fractional Laplacian as δ goes to infinity. This universal operator forms a super-set of classical Laplacian and fractional Laplacian operators and, thus, has the potential to fit a broad spectrum of data sets. We provide theoretical convergence rates with respect to δ and verify them via numerical experiments. Second, we use nPINNs to estimate the two parameters, δ and α, characterizing the kernel of the unified operator. The strong non-convexity of the loss function yielding multiple (good) local minima reveals the occurrence of the operator mimicking phenomenon, that is, different pairs of estimated parameters could produce multiple solutions of comparable accuracy. Third, we propose another nonlocal operator with spatially variable order α(γ), which is more suitable for modeling turbulent Couette flow. Our results show that nPINNs can jointly infer this function as well as δ. More importantly, these parameters exhibit a universal behavior with respect to the Reynolds number, a finding that contributes to our understanding of nonlocal interactions in wall-bounded turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Fast and Accurate Core Analysis by the Full-Immersion Pressure-Pulse Decay: Part 1—Theory

Summary Core-scale measurements are considered the ground truth that oil and gas or electric utility companies use to predict the migration of fluids such as oil, natural gas, carbon dioxide, or brine deep underground during their extraction or injection operations. To provide a greater understanding of petrophysical properties of low-permeability geologic formations such as shales and tight gas sandstones, this study introduces a novel core-analysis procedure. The technique follows conventional pressure-pulse-decay permeametry, where the pressure in an inlet chamber adjacent to a cylindrical core plug undergoes a rapid pressurization, the system is shut in, and the pressure reaches a new equilibrium. However, unlike a standard unidirectional pressure-pulse decay, the full-immersion pressure-pulse decay (Hannon 2019) applies a pressure disturbance to the entire outer surface area of the sample. This article covers the numerical simulator designed to model flow through an anisotropic porous sample in this scenario. The model assumes distinct but uniform permeabilities along the radial and axial directions of the cylindrical plug sample. When extracting a plug vertically (or perpendicular to bedding), the permeability along the radial direction associates with the horizontal permeability (i.e., parallel to bedding), whereas in the axial direction, flow occurs perpendicular to bedding (a vertical permeability). Investigations of these model outputs demonstrate an approximately 20-fold decrease in time to complete a full-immersion experiment compared with conventional pressure-pulse decay. Furthermore, the pressure-decay curves resulting from the full-immersion method have slightly different shapes than those resulting from other unidimensional transient methods. These differences begin to demonstrate that, under achievable experimental conditions, the analysis of pressure data from one full-immersion test could enable the simultaneous estimation of the apparent permeabilities parallel and perpendicular to bedding of a cylindrical sample in addition to its porosity. A follow-up article finalizes the proof of this capability with a parameter-estimation procedure and presents experimental verification through a proof-of-concept study. Described in greater detail in that article, the parameter estimator requires multiple forward simulations to analyze the data, which behooves minimizing the compute time for each simulation. By using an alternating direction implicit time-marching scheme and a structured but variably spaced grid, the numerical simulator built for this purpose provides a forward model output with suitable accuracy in approximately 0.5 seconds.

Energy & Fuels↗

Hiperclust

This software leverages transfer learning to analyze atom probe tomography (APT) data. It is trained on synthetic data and then applies this knowledge to predict the optimal number of clusters for a given APT dataset. Initially, the software used preliminary clustering to estimate the general structure of the data. Based on this, it provides suggestions for key parameters like minimum cluster size and minimum number of points. These parameters are critical for algorithms like HDBSCAN, ensuring accurate cluster formation without the need for trial-and-error testing. The software runs on High-Performance computing (HPC) systems, enabling fast, scalable analysis of large APT datasets, ultimately saving time and improving the reliability of clustering outcomes.

Tang, Yalei [Idaho National Laboratory (INL), Idah↗

Off-line tracking of series parameters in distribution systems using AMI data

Electric distribution systems have historically lacked measurement points, and equipment is often operated to its failure point, resulting in customer outages. The widespread deployment of sensors at the distribution level is enabling observability. This paper presents an off-line parameter value tracking procedure that takes advantage of the increasing number of measurement devices being deployed at the distribution level to estimate changes in series impedance parameter values over time. The tracking of parameter values enables non-diurnal and non-seasonal change to be flagged for investigation. The presented method uses an unbalanced Distribution System State Estimation (DSSE) and a measurement residual-based parameter estimation procedure. Measurement residuals from multiple measurement snapshots are combined in order to increase the effective local redundancy and improve the robustness of the calculations in the presence of measurement noise. Data from devices on the primary distribution system and from customer meters, via an AMI system, form the input data set. Results of simulations on the IEEE 13-Node Test Feeder are presented to illustrate the proposed approach applied to changes in series impedance parameters. A 5% change in series resistance elements can be detected in the presence of 2% measurement error when combining less than 1 day of measurement snapshots into a single estimate.

Williams, Tess L.↗

In-Situ Synchrotron X-Ray Diffraction of Ultrasonic Microstructural Refinement During Solidification in a Commercial Al–Si–Mg Alloy

This study reports the first use of in-situ synchrotron X-ray diffraction (SXRD) to study the effects of ultrasonic melt processing (USMP) on phase and grain size evolution during solidification in a commercial Al–Si–Mg casting alloy. USMP is a technique that, when applied to aluminum as it solidifies, can be used to refine the local microstructure of large-scale castings. Analysis of the in-situ SXRD data to estimate the average grain size of primary α-Al grains during USMP demonstrates that USMP slows the growth rate of α-Al grains and reduces grain size by 36 pct. Furthermore, there is also evidence that USMP causes the primary α-Al grains to move relative to the X-ray beam; such motion increases the probability of primary α-Al grains colliding and fragmenting. This movement becomes constrained at the onset of the Al–Si binary eutectic, suggesting that USMP ceases to effectively refine the microstructure once the Al–Si binary eutectic begins to form. Complementary laboratory-scale X-ray diffraction (XRD) data were used to correlate the lattice parameters of the α-Al and Si (D-A4) phases with temperature to estimate cooling rate during solidification. Thus, this study can guide the design of novel castings with spatially distributed fine-grained regions produced using local ultrasonic processing.

Aluminum Alloys↗

Regional oxygen reduction and denitrification rates in groundwater from multi-model residence time distributions, San Joaquin Valley, USA

Rates of oxygen and nitrate reduction are key factors in determining the chemical evolution of groundwater. Little is known about how these rates vary and covary in regional groundwater settings, as few studies have focused on regional datasets with multiple tracers and methods of analysis that account for effects of mixed residence times on apparent reaction rates. This study provides insight into the characteristics of residence times and rates of O 2 reduction and denitrification (NO 3 – reduction) by comparing reaction rates using multi-model analytical residence time distributions (RTDs) applied to a data set of atmospheric tracers of groundwater age and geochemical data from 141 well samples in the Central Eastern San Joaquin Valley, CA. The RTD approach accounts for mixtures of residence times in a single sample to provide estimates of in-situ rates. Tracers included SF 6 , CFCs, 3 H, He from 3 H (tritiogenic He), 14 C, and terrigenic He. Parameter estimation and multi-model averaging were used to establish RTDs with lower error variances than those produced by individual RTD models. The set of multi-model RTDs was used in combination with NO 3 – and dissolved gas data to estimate zero order and first order rates of O 2 reduction and denitrification. Results indicated that O 2 reduction and denitrification rates followed approximately log-normal distributions. Rates of O 2 and NO 3 – reduction were correlated and, on an electron milliequivalent basis, denitrification rates tended to exceed O 2 reduction rates. Estimated historical NO 3 – trends were similar to historical measurements. Here, results show that the multi-model approach can improve estimation of age distributions, and that relatively easily measured O 2 rates can provide information about trends in denitrification rates, which are more difficult to estimate.

54 ENVIRONMENTAL SCIENCES↗

CheKiPEUQ

Parameter estimation for complex physical problems often suffers from finding 'solutions' that are not physically realistic. The CheKiPEUQ software provides tools for finding physically realistic parameter estimates.and CheKiPEUQ provide tools for making graphs of the parameter positions within parameter space as well as plots of the final simulation results. The primary purpose of the CheKiPEUQ software is to enable more physically realistic parameter estimation from comparing simulations to experiments. Specifically, when prior knowledge is available about the region of parameter space which is physically realistic and when the level of uncertainty from experiment can be estimated. The software is intentionally general and can be used for almost any type of simulation. The software is made in a user friendly manner so that users can simply enter the required data and then run the program, following guidelines provided by the authors along with some trial and error. Examples are provided. Users do not need to understand the methodology that will be namedi in the following sentences. While CheKiPEUQ can be used for conventional parameter estimation and other uses, the primary uses for CheKiPEUQ are: 1) Bayesian Parameter Estimation, 2) Bayesian Model Discrimination, 3) Bayesian Design of Experiments. For more information see the project website, documentation, examples, and related publications.

Savara, Aditya [Oak Ridge National Lab. (ORNL), Oa↗

CheKiPEUQ Intro 1: Bayesian Parameter Estimation Considering Uncertainty or Error from both Experiments and Theory**

A common goal is extraction of physico-chemical parameter values such as pre-exponentials and activation energies from experiment. Ever increasing knowledge from experiments and computations is enabling semi-quantitative prior predictions of such values. When prior knowledge of physically realistic ranges is available, a method named Bayesian parameter estimation (BPE) enables more physically realistic parameter estimation relative to unsophisticated fitting by seeking the most probable value when considering together the uncertainties from prior knowledge, experimental data, and approximations in the model. An impediment to widespread use of BPE is a lack of understanding, training, and user-friendly software. Along with this invited publication, a general software package for BPE is being released that is user-friendly and that does not require understanding of the math behind the methodology. Overall, two previously unpublished catalysis science examples are provided along with considerations and guidelines for successful application of BPE. Following this work, BPE can become more widespread to enable extraction of physically meaningful parameter values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inferring the spread of COVID-19: the role of time-varying reporting rate in epidemiological modelling

The role of epidemiological models is crucial for informing public health officials during a public health emergency, such as the COVID-19 pandemic. However, traditional epidemiological models fail to capture the time-varying effects of mitigation strategies and do not account for under-reporting of active cases, thus introducing bias in the estimation of model parameters. To infer more accurate parameter estimates and to reduce the uncertainty of these estimates, we extend the SIR and SEIR epidemiological models with two time-varying parameters that capture the transmission rate and the rate at which active cases are reported to health officials. Using two real data sets of COVID-19 cases, we perform Bayesian inference via our SIR and SEIR models with time-varying transmission and reporting rates and via their standard counterparts with constant rates; our approach provides parameter estimates with more realistic interpretation, and 1-week ahead predictions with reduced uncertainty. Furthermore, we find consistent under-reporting in the number of active cases in the data that we consider, suggesting that the initial phase of the pandemic was more widespread than previously reported.

42 ENGINEERING↗

Photometric classification of type Ia supernovae in the SuperNova Legacy Survey with supervised learning

In the era of large astronomical surveys, photometric classification of supernovae (SNe) has become an important research field due to limited spectroscopic resources for candidate follow-up and classification. In this work, we present a method to photometrically classify type Ia supernovae based on machine learning with redshifts that are derived from the SN light-curves. This method is implemented on real data from the SNLS deferred pipeline, a purely photometric pipeline that identifies SNe Ia at high-redshifts (0.2 < z < 1.1). Our method consists of two stages: feature extraction (obtaining the SN redshift from photometry and estimating light-curve shape parameters) and machine learning classification. We study the performance of different algorithms such as Random Forest and Boosted Decision Trees. We evaluate the performance using SN simulations and real data from the first 3 years of the Supernova Legacy Survey (SNLS), which contains large spectroscopically and photometrically classified type Ia samples. Using the Area Under the Curve (AUC) metric, where perfect classification is given by 1, we find that our best-performing classifier (Extreme Gradient Boosting Decision Tree) has an AUC of 0.98.We show that it is possible to obtain a large photometrically selected type Ia SN sample with an estimated contamination of less than 5%. When applied to data from the first three years of SNLS, we obtain 529 events. We investigate the differences between classifying simulated SNe, and real SN survey data. In particular, we find that applying a thorough set of selection cuts to the SN sample is essential for good classification. This work demonstrates for the first time the feasibility of machine learning classification in a high- z SN survey with application to real SN data.

79 ASTRONOMY AND ASTROPHYSICS↗

Use of Satellite, Surface Observations and Numerical Weather Prediction Model Data to Improve Cloud Base Height and Cloud Base Vertical Velocity Estimation

Cloud base height (CBH) and cloud base vertical velocity (CBVV) are important variables that impact the overall climate in a region as they influence the formulation, longevity, and evolution of clouds. Retrieval of both parameters have long used ground instrumentation (e.g., Doppler lidar (DL), ground base radar); however, retrieving CBH from satellites is particularly challenging given that space-based instruments only observe cloud tops. In this manuscript, CBH is retrieved using a multi-linear regression equation, while CBVV used a random forests model. Both retrievals combine satellite and numerical weather prediction data. The satellite data used are the Visible Infrared Imaging Radiometer Suite imagery, while measurements of CBH and CBVV include DL and radiosonde data at the Southern Great Plains (SGP) Atmospheric Radiation Measurement observatory. Data from 83 summer days (May-August) in 2018–2021 featuring cumulus clouds forced by solar heating were examined and used to train the models, with years 2022–2023 used for validation. Various spatial domains were defined with one large (2.4° longitude by 2.0° latitude) SGP domain being split into smaller sections (smallest being 0.99° and 0.61° longitude and latitude respectably). CBH and CBVV values obtained from the DL as compared to the models show root mean square errors between 150 and 200 m, with CBVV values between 0.45 and 1 ms -1 . Finally, it was found that the CBH formulation performs well over all domains, while the CBVV retrievals become less accurate due to more turbulence being introduced into the observations as the number of DL stations decreases in the smaller domains.

54 ENVIRONMENTAL SCIENCES↗

Comparison of source-location algorithms for atmospheric samplers

Numerous algorithms have been developed to determine the source characteristics for an atmospheric release, e.g., (Bieringer et al., 2017). This study compares three models that have been applied to the data collected by the International Monitoring System operated by the Comprehensive Nuclear-Test-Ban Treaty Preparatory Commission to estimate source event parameters. Each model uses a different approach to estimate the parameters. A deterministic model uses a possible source region (PSR) approach (Ringbom et al., 2014) that is based on the correlation between predicted and measured sample values. An unnamed model developed at Pacific Northwest National Laboratory (herein called BAYEST) uses a Bayesian formulation (Eslinger et al., 2019; Eslinger et al., 2020; Eslinger and Schrom, 2016). The FREAR model uses a different Bayesian formulation (De Meutter and Hoffman, 2020; De Meutter et al., 2021; Pieter De Meutter, 2021). The performance of the three source-location models is evaluated with 100 synthetic release cases for the single xenon isotope, 133 Xe. The release cases resulted in detections in a fictitious network with 120 noble gas samplers. All three source-location models use the same sampling data. The two Bayesian models yield more accurate location estimates than the deterministic PSR model, with FREAR having slightly better location performance than BAYEST. Samplers with collection periods of 3, 6, 8, 12, and 24-h were used. Results from BAYEST show that location accuracy improves with each reduction in sample collection length. The BAYEST model is slightly better for estimating the start time of the release. The PSR model has about the same spread in start times as the FREAR model, but the PSR results have a better average start time. The Bayesian source-location algorithms give more accurate results than the PSR approach, and provide release magnitude estimates, while the base PSR model does not estimate the release magnitude. This investigation demonstrates that a reasonably dense sampling grid will sometimes yield poor location and time estimates regardless of the model. The poor estimates generally coincide with cases where there is a much larger distance between the release point and the first detecting sampler than the average sampler spacing.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

LAMOST Time-Domain survey: first results of four K2 plates

From Oct. 2019 to Apr. 2020, LAMOST performed a time-domain (TD) spectroscopic survey of four K2 plates with both low- and medium-resolution observations. The low-resolution spectroscopic survey acquired 282 exposures ( ≈ 46.6 h) over 25 nights, yielding a total of about 767 000 spectra, and the medium-resolution survey took 177 exposures ( ≈ 49.1 h) over 27 nights, collecting about 478 000 spectra. More than 70%/50% of low-resolution/medium-resolution spectra have signal-to-noise ratio higher than 10. We determine stellar parameters (e.g., T eff , log g, [Fe/H]) and radial velocity (RV) with different methods, including LASP, DD-Payne and SLAM. In general, these parameter estimations from different methods show good agreement, and the stellar parameter values are consistent with those of APOGEE. We use the Gaia DR2 RV values to calculate a median RV zero point (RVZP) for each spectrograph exposure by exposure, and the RVZP-corrected RVs agree well with the APOGEE data. The stellar evolutionary and spectroscopic masses are estimated based on the stellar parameters, multi-band magnitudes, distances and extinction values. Finally, we construct a binary catalog including about 2700 candidates by analyzing their light curves, fitting the RV data, calculating the binarity parameters from medium-resolution spectra and cross-matching the spatially resolved binary catalog from Gaia EDR3. In conclusion, the LAMOST TD survey is expected to represent a breakthrough in various scientific topics, such as binary systems, stellar activity, stellar pulsation, etc.

79 ASTRONOMY AND ASTROPHYSICS↗

Estimating a Service-Life Distribution Based on Production Counts and a Failure Database

A manufacturer wanted to compare the service-life distributions of two similar products. These concern product lifetimes after installation (not manufacture). For each product, there were available production counts and an imperfect database providing information on failing units. In the real case, these units were expensive repairable units warrantied against repairs. Failure (of interest here) was relatively rare and driven by a different mode/mechanism than ordinary repair events (not of interest here). Approach: Data models for the service life based on a standard parametric lifetime distribution and a related limited failure population were developed. These models were used to develop expressions for the likelihood of the available data that properly accounts for information missing in the failure database. Results: A Bayesian approach was employed to obtain estimates of model parameters (with associated uncertainty) in order to investigate characteristics of the service-life distribution. Custom software was developed and is included as Supplemental Material to this case study. One part of a responsible approach to the original case was a simulation experiment used to validate the correctness of the software and the behavior of the statistical methodology before using its results in the application, and an example of such an experiment is included here. Because of confidentiality issues that prevent use of the original data, simulated data with characteristics like the manufacturer’s proprietary data are used to illustrate some aspects of our real analyses. Lastly, we also note that, although this case focuses on rare and complete product failure, the statistical methodology provided is directly applicable to more standard warranty data problems involving typically much larger warranty databases where entries are warranty claims (often for repairs) rather than reports of complete failures.

97 MATHEMATICS AND COMPUTING↗

Multi-area parameter error identification for large power systems

Power grid model parameters may contain errors due to various reasons. Detecting and correcting parameter errors typically requires significant computational effort due to the size and complexity of the parameter database. While the normalized Lagrange multiplier (NLM) method can effectively detect, identify and correct parameter errors, its computational burden could rapidly grow with increasing system size. This paper addresses this issue by proposing a multi-area parameter error identification method. Each area has its own outlier detection tool for detecting the incorrect parameters and measurements within the area. On the other hand, due to the reduced redundancy at area boundaries, parameter errors on branches incident to boundary buses may not be detected. Such errors are subsequently detected by a coordination level estimator completing the system-wide parameter detection procedure. In conclusion, performance of the developed method is demonstrated using the IEEE 118-bus and 2000-bus Texas synthetic systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Robust State Estimation Framework Considering Measurement Correlations and Imperfect Synchronization

This paper develops a robust power system state estimation framework with the consideration of measurement correlations and imperfect synchronization. In the framework, correlations of SCADA and PMU measurements are calculated separately through unscented transformation and a vector autoregression (VAR) model. In particular, PMU measurements during the waiting period of two SCADA measurement scans are buffered to develop the VAR model. The latter takes into account the temporal and spatial correlations of PMU measurements and provides redundant measurements to suppress bad data and mitigate imperfect synchronization. In case of synchronization issues between SCADA and PMU measurements, either forecasted PMU measurements or prior SCADA measurements from the last estimation run are leveraged to restore system observability. After that, robust generalized maximum-likelihood (GM)-estimator is developed to integrate full measurement correlations and handle bad data in SCADA and PMU measurements. Thanks to the robustness and flexibility of the proposed robust estimator, bad data as well as imperfect measurement synchronization are mitigated, yielding high statistical efficiency. Comprehensive comparison results with other alternatives under various conditions demonstrate the benefits of the proposed framework.

Zhao, Junbo (ORCID:0000000284989666)↗

Scaled Vecchia Approximation for Fast Computer-Model Emulation

Many scientific phenomena are studied using computer experiments consisting of multiple runs of a computer model while varying the input settings. Gaussian processes (GPs) are a popular tool for the analysis of computer experiments, enabling interpolation between input settings, but direct GP inference is computationally infeasible for large datasets. We adapt and extend a powerful class of GP methods from spatial statistics to enable the scalable analysis and emulation of large computer experiments. Specifically, we apply Vecchia’s ordered conditional approximation in a transformed input space, with each input scaled according to how strongly it relates to the computer-model response. The scaling is learned from the data by estimating parameters in the GP covariance function using Fisher scoring. Our methods are highly scalable, enabling estimation, joint prediction, and simulation in near-linear time in the number of model runs. In several numerical examples, our approach substantially outperformed existing methods.

97 MATHEMATICS AND COMPUTING↗

Quantifying Model Form Uncertainty of Epidemic Forecasting Models from Incidence Data

Objective We present a mathematical framework for non-parametric estimation of the force of infection, together with statistical upper and lower confidence bands. The resulting estimates allow to assess how well simpler models, such as SEIR, fit the observed time series of incidence data.IntroductionUncertainty Quantification (UQ), the ability to quantify the impact of sample-to-sample variations and model misspecification on predictions and forecasts, is a critical aspect of disease surveillance. While quantifying the impact of stochastic uncertainty in the data is well understood, quantifying the impact of model misspecification is significantly harder. For the latter, one needs a "universal model" to which more restrictive parametric models are compared too.MethodsThis talk presents a useful modeling framework for time series of incidence data from contagious diseases that enables one to identify and quantify the impact of model form uncertainty. Specifically, we propose to focus on estimating the timedependent force of infection. The latter is a universal parameters for all contagious disease model. Using a machine learning technique for estimating monotone functions, i.e., isotonic regression and its variants, one can estimate the force ofinfection without addtional assumptions. We note that most contagious disease model do satisfy this monotonicity assumption, due to a combination of factors: depletion of susceptibles, implementation of mitigation strategies, behavior change, etc. Comparing the resulting "non-parametric" estimate with parametric estimates, obtained by fitting an SEIR for example, can reveal model deficiencies and help quantify model form uncertainties.Finally, we discuss how ideas from "strict bound theory" can be used to develop upper and lower uncertainty bands for force of infection that acknowledge the intrinsic stochasticity in the data.ResultsWe demonstrate the application of the methodology to weekly Influenza Like Illness (ILI) incidence data from France andcompare the results to fitted SIR and SEIR models. This comparison can be seen as a nonparametric goodness of fit test, providing one with tools to do simple model selection.ConclusionsWe present a novel and flexible model to statistically describe the force of infection as a function of time. Comparing the fit to incidence data of that model with the fit of simpler parametric models enables the quantification of model form uncertainty and associated model selection.

Hengartner, Nicholas↗