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At least 289 records · Page 16

Dataset for SIAM MPI23 Project "Model inversion for complex physical systems using low-dimensional surrogates"

Training and testing data for the SIAM MPI23 workshop "Model inversion for complex physical systems using low-dimensional surrogates". The data consists of ensembles of input and output pairs corresponding to queries of a 2D saturated groundwater flow model. The inputs consist of random vectors which map to discretized model parameter fields via a Kosambi-Karhunen-Loève expansion. Output corresponds to discretized pressure fields.

basis adaptation, conditional Karhunen-Loève expan↗

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Designing alternative fuels for advanced compression ignition engines necessitates a predictive model for cetane number (CN). In this study, the physics-informed graph neural networks are introduced for a reliable CN prediction by considering molecular features pertinent to the physical properties of molecules that affect CN. The reliability of measured data is another key factor to consider for improving the predictive model. Various experimental instruments for measuring CN exist, including standard and non-standard methods. In this regard, a systematic data quality analysis was carried out for the total 630 CNs collected from literature and new measurements in this study using Advanced Fuel Ignition Delay Analyzer (AFIDA). The results from this data curation process were reflected in the model by imposing lower sample weights on the data coming from less reliable measurement techniques. This approach effectively maximized the prediction accuracy while incorporating data from all available sources. Using the sample weights decreased the mean absolute error (MAE) up to 0.8 CN units. The accuracy was also improved by introducing the CN-related physical properties (the number of hydrogen bond donors and acceptors); the test set MAE is 5.74 and 7.01 for the model with and without such properties, respectively. Investigating molecular structural effects on CN was also carried out to gain chemical insights into factors used to design new fuel candidates. The dimensionality reduction analysis of feature vectors showed a clear clustering in terms of functional groups and CN and the structural effect derived from the model was consistent with the physicochemical insights. Finally, this physics-informed model and data curation would be helpful for accurate CN prediction and inform rational fuel design.

97 MATHEMATICS AND COMPUTING↗

Snorri Version 1.0

The software decomposes n-component time-series data into persistence vectors and provide visualizations of various summaries of this information. Persistence vectors are a type of vector, based on multidimensional persistent homology theory, which have magnitudes and directions that reflect dominant trends in the multi-component data. The software is a collection of MATLAB scripts, and thus MATLAB runs the scripts. The master script that calls other scripts is called Snorri. The purpose is thus analysis of time-series data to extract dominant trends or events and to classify the type of event. The software produces characteristic vectors (an average of the persistence vectors), which can have directions that reflect the overall dominant trend in a time-series data set. The MATLAB scripts have been partially converted to the PYTHON language and no do not have the full functionality of the MATLAB and are not fully tested; the python scripts are to be covered under this copyright assertion. Two versions of the PYTHON scripts are included, called: mph25.py and mph38.py, each with their own main.py file.

Callor, Nickolas↗

Generalizing mkFit and its Application to HL-LHC

mkFit is an implementation of the Kalman filter-based track reconstruction algorithm that exploits both thread- and data-level parallelism. In the past few years the project transitioned from the R&D phase to deployment in the Run-3 offline workflow of the CMS experiment. The CMS tracking performs a series of iterations, targeting reconstruction of tracks of increasing difficulty after removing hits associated to tracks found in previous iterations. mkFit has been adopted for several of the tracking iterations, which contribute to the majority of reconstructed tracks. When tested in the standard conditions for production jobs, speedups in track pattern recognition are on average of the order of 3.5x for the iterations where it is used (3-7x depending on the iteration). Multiple factors contribute to the observed speedups, including vectorization and a lightweight geometry description, as well as improved memory management and single precision. Efficient vectorization is achieved with both the icc and the gcc (default in CMSSW) compilers and relies on a dedicated library for small matrix operations, Matriplex, which has recently been released in a public repository. While the mkFit geometry description already featured levels of abstraction from the actual Phase-1 CMS tracker, several components of the implementations were still tied to that specific geometry. We have further generalized the geometry description and the configuration of the run-time parameters, in order to enable support for the Phase-2 upgraded tracker geometry for the HL-LHC and potentially other detector configurations. The implementation strategy and high-level code changes required for the HL-LHC geometry are presented. Speedups in track building from mkFit imply that track fitting becomes a comparably time consuming step of the tracking chain.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Predicting measures of soil health using the microbiome and supervised machine learning

Soil health encompasses a range of biological, chemical, and physical soil properties that sustain the commercial and ecological value of agroecosystems. Monitoring soil health requires a comprehensive set of diagnostics that can be cost-prohibitive for routine analyses. The soil microbiome provides a rich source of information about soil properties, which can be assayed in a high-throughput, cost-effective way. We evaluated the accuracy of random forest (RF) and support vector machine (SVM) regression and classification models in predicting 12 measures of soil health, tillage status, and soil texture from 16S rRNA gene amplicon data with an operationally relevant sample set. We validated the efficacy of the best performing models against independent datasets and also tested best practices for processing microbiome data for use in machine learning. Soil health metrics could be predicted from microbiome data with the best models achieving a Kappa value of ~0.65, for categorical assessments, and a R2 value of ~0.8, for numerical scores. Biological health ratings were better predicted than chemical or physical ratings. Validation with independent datasets revealed that models had general predictive value for soil properties, including yield. The ecological profiles of several taxa important for model accuracy matched the observed relationships with soil health, including Pyrinomonadaceae, Nitrososphaeraceae, and Candidatus Udeaobacter. Models trained at the highest taxonomic resolution proved most accurate, with losses in accuracy resulting from rarefying, sparsity filtering, and aggregating at higher taxonomic ranks. Furthermore, our study provides the groundwork for developing scalable technology to use microbiome-based diagnostics for the assessment of soil health.

16S rRNA gene↗

Coordinate parameterisation and spectral method optimisation for Beltrami field solver in stellarator geometry

The numerical solution of the stepped pressure equilibrium (Hudson et al 2012 Phys. Plasmas 19 112502) requires a fast and robust solver to obtain the Beltrami field in three-dimensional geometry such as stellarators. The spectral method implemented in the stepped pressure equilibrium code (SPEC) is efficient when the domain is a hollow torus, but ill-conditioning of the discretised linear equations occurs in the (solid) toroid due to the artificially singular coordinate parameterisation near the axis. Here, we propose an improved choice for the reference axis to prevent coordinates surfaces from overlapping. Then, we examine the parity and asymptotics of the magnetic vector potential near the axis and suggest the use of recombined and rescaled Zernike radial basis functions. The maximum relative error in the magnetic field of the Wendelstein 7-X geometry is shown to reach 10 –9 at high resolution in a series of convergence tests and benchmarks against the boundary integral equation solver for Taylor states. The new method is also reported to significantly improve the accuracy of multi-volume SPEC calculations. A comparison between free-boundary SPEC and the analytical Dommaschk potential is presented with higher-than-usual Fourier resolution. It is illustrated that we are able to resolve low amplitude current sheets when an interface is placed where there is no flux surface in the analytic solution. This was previously concealed because of insufficient numerical resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Testing new physics in oscillations at a neutrino factory

A neutrino factory is a potential successor to the upcoming generation of neutrino oscillation experiments and a possible precursor to next-generation muon colliders. Such a machine would provide a well characterized beam of , , , and neutrinos with comparable statistics. Here we show the sensitivity of a neutrino factory to new oscillation physics scenarios such as vector neutrino non-standard interactions and CPT violation. We study two different potential setups for a neutrino factory with different assumptions on charge identification in the far detector. We find that a neutrino factory can improve over most of the current constraints on these scenarios and over forecasted constraints by DUNE, even when doubling DUNE's statistics. Additionally, we find that a neutrino factory can break degeneracies between the standard oscillation parameters and neutrino non-standard interaction parameters present at DUNE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An Experiment-based Distribution Level Performance Comparison among PMUs

This paper presents a experiment-based distribution level performance comparison among three Phasor Measurement Units (PMUs). Several evaluation criteria, including the total vector error, the phase angle error, the frequency error, the rate of change of frequency, the response time, the settling time, the overshoot, and the algorithm window size, are selected to compare the static and dynamic performances of the PMUs under steady state and step response test conditions. In order to have a more realistic test environment, a test is setup in which PMUs under evaluation have exactly the same input signals. The quantitative experiment result analysis gives an end-user guideline to the PMU selection regarding distribution level applications.

Yin, He↗

Optimizing cloud motion estimation on the edge with phase correlation and optical flow

Abstract. Phase correlation (PC) is a well-known method for estimating cloud motion vectors (CMVs) from infrared and visible spectrum images. Commonly, phase shift is computed in the small blocks of the images using the fast Fourier transform. In this study, we investigate the performance and the stability of the blockwise PC method by changing the block size, the frame interval, and combinations of red, green, and blue (RGB) channels from the total sky imager (TSI) at the United States Atmospheric Radiation Measurement user facility's Southern Great Plains site. We find that shorter frame intervals, followed by larger block sizes, are responsible for stable estimates of the CMV, as suggested by the higher autocorrelations. The choice of RGB channels has a limited effect on the quality of CMVs, and the red and the grayscale images are marginally more reliable than the other combinations during rapidly evolving low-level clouds. The stability of CMVs was tested at different image resolutions with an implementation of the optimized algorithm on the Sage cyberinfrastructure test bed. We find that doubling the frame rate outperforms quadrupling the image resolution in achieving CMV stability. The correlations of CMVs with the wind data are significant in the range of 0.38–0.59 with a 95 % confidence interval, despite the uncertainties and limitations of both datasets. A comparison of the PC method with constructed data and the optical flow method suggests that the post-processing of the vector field has a significant effect on the quality of the CMV. The raindrop-contaminated images can be identified by the rotation of the TSI mirror in the motion field. The results of this study are critical to optimizing algorithms for edge-computing sensor systems.

54 ENVIRONMENTAL SCIENCES↗

Searching for millicharged particles with 1 kg of Skipper-CCDs using the NuMI beam at Fermilab

Oscura is a planned light-dark matter search experiment using Skipper-CCDs with a total active mass of 10 kg. As part of the detector development, the collaboration plans to build the Oscura Integration Test (OIT), an engineering test with 10% of the total mass. Here we discuss the early science opportunities with the OIT to search for millicharged particles (mCPs) using the NuMI beam at Fermilab. mCPs would be produced at low energies through photon-mediated processes from decays of scalar, pseudoscalar, and vector mesons, or direct Drell-Yan productions. Estimates show that the OIT would be a world-leading probe for mCPs in the ~MeV mass range.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Evidence of a toroidal magnetic field in the core of 3C 84

The spatial scales of relativistic radio jets, probed by relativistic magneto-hydrodynamic (RMHD) jet launching simulations and by most very long baseline interferometry (VLBI) observations differ by an order of magnitude. Bridging the gap between these RMHD simulations and VLBI observations requires selecting nearby active galactic nuclei (AGN), the parsec-scale region of which can be resolved. The radio source 3C 84 is a nearby bright AGN fulfilling the necessary requirements: it is launching a powerful, relativistic jet powered by a central supermassive black hole, while also being very bright. Using 22 GHz globe-spanning VLBI measurements of 3C 84 we studied its sub-parsec region in both total intensity and linear polarisation to explore the properties of this jet, with a linear resolution of ~0.1 parsec. We tested different simulation set-ups by altering the bulk Lorentz factor Γ of the jet, as well as the magnetic field configuration (toroidal, poloidal, helical). We confirm the persistence of a limb brightened structure, which reaches deep into the sub-parsec region. The corresponding electric vector position angles (EVPAs) follow the bulk jet flow inside but tend to be orthogonal to it near the edges. Our state-of-the-art RMHD simulations show that this geometry is consistent with a spine-sheath model, associated with a mildly relativistic flow and a toroidal magnetic field configuration.

3C 84 (NGC 1275)↗

Supervised learning with word embeddings derived from PubMed captures latent knowledge about protein kinases and cancer

Abstract Inhibiting protein kinases (PKs) that cause cancers has been an important topic in cancer therapy for years. So far, almost 8% of >530 PKs have been targeted by FDA-approved medications, and around 150 protein kinase inhibitors (PKIs) have been tested in clinical trials. We present an approach based on natural language processing and machine learning to investigate the relations between PKs and cancers, predicting PKs whose inhibition would be efficacious to treat a certain cancer. Our approach represents PKs and cancers as semantically meaningful 100-dimensional vectors based on word and concept neighborhoods in PubMed abstracts. We use information about phase I-IV trials in ClinicalTrials.gov to construct a training set for random forest classification. Our results with historical data show that associations between PKs and specific cancers can be predicted years in advance with good accuracy. Our tool can be used to predict the relevance of inhibiting PKs for specific cancers and to support the design of well-focused clinical trials to discover novel PKIs for cancer therapy.

59 BASIC BIOLOGICAL SCIENCES↗

Automated Segmentation and Quantification of Drusen in Fundus and Optical Coherence Tomography Images for Detection of ARMD

Age-related macular degeneration (ARMD) is one of the most common retinal syndromes that occurs in elderly people. Different eye testing techniques such as fundus photography and optical coherence tomography (OCT) are used to clinically examine the ARMD-affected patients. Many researchers have worked on detecting ARMD from fundus images, few of them also worked on detecting ARMD from OCT images. However, there are only few systems that establish the correspondence between fundus and OCT images to give an accurate prediction of ARMD pathology. In this paper, we present fully automated decision support system that can automatically detect ARMD by establishing correspondence between OCT and fundus imagery. The proposed system also distinguishes between early, suspect and confirmed ARMD by correlating OCT B-scans with respective region of the fundus image. In first phase, proposed system uses different B-scan based features along with support vector machine (SVM) to detect the presence of drusens and classify it as ARMD or normal case. In case input OCT scan is classified as ARMD, region of interest from corresponding fundus image is considered for further evaluation. The analysis of fundus image is performed using contrast enhancement and adaptive thresholding to detect possible drusens from fundus image and proposed system finally classified it as early stage ARMD or advance stage ARMD. The proposed system is tested on local data set of 100 patients with100 fundus images and 6800 OCT B-scans. Proposed system detects ARMD with the accuracy, sensitivity, and specificity ratings of 98.0, 100, and 97.14%, respectively.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Uncertainty analysis of PIV measurements in bubbly flows considering sampling and bubble effects with ray optics modeling

In this report, a modeling-based approach is developed to investigate the external sources of uncertainty in particle image velocimetry (PIV) measurements for two-phase bubbly flows. Primarily relied on ray optics modeling, this study focuses on the uncertainty in PIV measurements due to bubble-induced light distortion. In addition, the uncertainty due to sampling is also considered through synthetic PIV images generated from Monte Carlo sampling. Based on a PIV-planar laser induced florescence (PLIF) measurement system, three case studies are performed and discussed, considering respectively the sampling effect, bubble effect, and the combination of these two effects. These case studies confirm the validity of the ray optics modeling in obtaining accurate particle images through a benchmark test. Furthermore, it is also found that the bubble effect could significantly influence the particle images. On the other hand, the result of the case study with synthetic PIV images indicates that the bubble effect on particle images can be minimized by removing “outliers” in the obtained velocity vector field through a multi-pass post-processing procedure. However, the uncertainty of the velocity measurements will still increase.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Enhanced Performance of Dual Inverter with a Floating Capacitor for Motor Drive Applications

This paper studies a dual inverter supplied by a DC-link and a floating capacitor (FC), emerged as a promising inverter topology for motor drive applications. For this type of inverter, the voltage ratio between the DC-link and the FC can be actively controlled. This ratio design is crucial as it essentially defines both the DC-link voltage utilization and the inverter output quality. Several voltage ratios have previously been discussed to enhance the dual inverter performance, but only one aspect, either the voltage utilization or the output quality, is investigated. As a result, although one performance aspect can be improved, the other aspect has been adversely affected. In this work, a comparative study considering both aspects is carried out for all the possible voltage ratios. Based on this analysis, the optimal ratios for different inverter modulation indices are identified. This is followed by proposing a ratio selection strategy to double the voltage utilization without degrading the output quality. Furthermore, this strategy enables an electric drive to work at a higher maximum speed without flux weakening for a given DC-link voltage. The claimed advantages have been proved by experimental tests on an open-end windings induction motor drive.

42 ENGINEERING↗

Automatic Waveform Quality Control for Surface Waves Using Machine Learning

Surface-wave seismograms are widely used by researchers to study Earth’s interior and earthquakes. To extract information reliably and robustly from a suite of surface waveforms, the signals require quality control screening to reduce artifacts from signal complexity and noise. This process has usually been completed by human experts labeling each waveform visually, which is time consuming and tedious for large data sets. We explore automated approaches to improve the efficiency of waveform quality control processing by investigating logistic regression, support vector machines, K-nearest neighbors, random forests (RF), and artificial neural networks (ANN) algorithms. To speed up signal quality assessment, we trained these five machine learning (ML) methods using nearly 400,000 human-labeled waveforms. The ANN and RF models outperformed other algorithms and achieved a test accuracy of 92%. We evaluated these two best-performing models using seismic events from geographic regions not used for training. The results show that the two trained models agree with labels from human analysts but required only 0.4% of the time. Although the original (human) quality assignments assessed general waveform signal-to-noise, the ANN or RF labels can help facilitate detailed waveform analysis. Our investigations demonstrate the capability of the automated processing using these two ML models to reduce outliers in surface-wave-related measurements without human quality control screening.

58 GEOSCIENCES↗

PythonFOAM: In-situ data analyses with OpenFOAM and Python

Here, we outline the development of a general-purpose Python-based data analysis tool for OpenFOAM. Our implementation relies on the construction of OpenFOAM applications that have bindings to data analysis libraries in Python. Double precision data in OpenFOAM is cast to a NumPy array using the NumPy C-API and Python modules may then be used for arbitrary data analysis and manipulation on flow-field information. We highlight how the proposed wrapper may be used for an in-situ online singular value decomposition (SVD) implemented in Python and accessed from the OpenFOAM solver PimpleFOAM. Here, 'in-situ' refers to a programming paradigm that allows for a concurrent computation of the data analysis on the same computational resources utilized for the partial differential equation solver. In addition, to demonstrate parallel deployments, we deploy a distributed SVD, which collects snapshot data across the ranks of a distributed simulation to compute the global left singular vectors. Crucially, both OpenFOAM and Python share the same message passing interface (MPI) communicator for this deployment which allows Python objects and functions to exchange NumPy arrays across ranks. Subsequently, we provide scaling assessments of this distributed SVD on multiple nodes of Intel Broadwell and KNL architectures for canonical test cases such as the large eddy simulations of a backward facing step and a channel flow at friction Reynolds number of 395. Finally, we demonstrate the deployment of a deep neural network for compressing the flow-field information using an autoencoder to demonstrate an ability to use state-of-the-art machine learning tools in the Python ecosystem.

97 MATHEMATICS AND COMPUTING↗

Machine-Learning Identification of the Sensing Descriptors Relevant in Molecular Interactions with Metal Nanoparticle-Decorated Nanotube Field-Effect Transistors

We report that carbon nanotube-based field-effect transistors (NTFETs) are ideal sensor devices as they provide rich information regarding carbon nanotube interactions with target analytes and have potential for miniaturization in diverse applications in medical, safety, environmental, and energy sectors. Herein, we investigate chemical detection with cross-sensitive NTFETs sensor arrays comprised of metal nanoparticle-decorated single-walled carbon nanotubes (SWCNTs). By combining analysis of NTFET device characteristics with supervised machine-learning algorithms, we have successfully discriminated among five selected purine compounds, adenine, guanine, xanthine, uric acid, and caffeine. Interactions of purine compounds with metal nanoparticle-decorated SWCNTs were corroborated by density functional theory calculations. Furthermore, by testing a variety of prepared as well as commercial solutions with and without caffeine, our approach accurately discerns the presence of caffeine in 95% of the samples with 48 features using a linear discriminant analysis and in 93.4% of the samples with only 11 features when using a support vector machine analysis. Lastly, we also performed recursive feature elimination and identified three NTFET parameters, transconductance, threshold voltage, and minimum conductance, as the most crucial features to analyte prediction accuracy.

36 MATERIALS SCIENCE↗