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At least 307 records · Page 17

Data Selection Improvement For MicroBooNE

Data selection is an extremely important part of data analysis for any experiment. Finding a physics result is often the result of sifting through a massive amount of data, keeping data that we believe to be signal, and throwing out data we do not. This process is called data selection. Creating a selection algorithm is an intensive process that must balance keeping enough data to have statistics and maximizing the signal purity of that data. We also need to choose the right reconstruction method, a tool to take raw data from the detector and convert it into physics results. In this study, we used three different reconstruction tools, Pandora, WireCell, and LANTERN, for the MicroBooNE experiment in conjunction to improve the selection algorithm for analysis. For the case of this study, we look into the charged current N proton 0 pions (CCNp0$\pi$) interaction channel. This is the dominant channel for the Short Baseline Neutrino (SBN) program and is expected to be a large contributor to the Deep Underground Neutrino Experiment (DUNE). We first investigated each of the three tools to find out more about their strengths and weaknesses as reconstructions, and compared them to the truth information directly from the MicroBooNE simulation pipeline. We then put together a direct comparison of the three methods to find which method or combination of methods would return the best result for us. While the study is ongoing, we have learned a lot about data selection for the experiment and the differences between the reconstruction tools.

Dillon, Brayden [Fermilab]↗

Prediction of the SYM-H Index Using a Bayesian Deep Learning Method With Uncertainty Quantification

We propose a novel deep learning framework, named SYMHnet, which employs a graph neural network and a bidirectional long short-term memory network to cooperatively learn patterns from solar wind and interplanetary magnetic field parameters for short-term forecasts of the SYM-H index based on 1- and 5-min resolution data. SYMHnet takes, as input, the time series of the parameters' values provided by NASA's Space Science Data Coordinated Archive and predicts, as output, the SYM-H index value at time point t + w hours for a given time point t where w is 1 or 2. By incorporating Bayesian inference into the learning framework, SYMHnet can quantify both aleatoric (data) uncertainty and epistemic (model) uncertainty when predicting future SYM-H indices. Experimental results show that SYMHnet works well at quiet time and storm time, for both 1- and 5-min resolution data. The results also show that SYMHnet generally performs better than related machine learning methods. For example, SYMHnet achieves a forecast skill score (FSS) of 0.343 compared to the FSS of 0.074 of a recent gradient boosting machine (GBM) method when predicting SYM-H indices (1 hr in advance) in a large storm (SYM-H = -393 nT) using 5-min resolution data. When predicting the SYM-H indices (2 hr in advance) in the large storm, SYMHnet achieves an FSS of 0.553 compared to the FSS of 0.087 of the GBM method. In addition, SYMHnet can provide results for both data and model uncertainty quantification, whereas the related methods cannot.

79 ASTRONOMY AND ASTROPHYSICS↗

Deep Lynx MOOSE Adapter

The Deep Lynx MOOSE Adapter connects the Deep Lynx data warehouse with any MOOSE executable. The Adapter can receive events from Deep Lynx and will take incoming data to format a template input file for the MOOSE executable. Returns from the MOOSE run are sent back to Deep Lynx for use by other applications.

Browning, JerenM↗

Morphological Characters Can Strongly Influence Early Animal Relationships Inferred from Phylogenomic Data Sets

There are considerable phylogenetic incongruencies between morphological and phylogenomic data for the deep evolution of animals. This has contributed to a heated debate over the earliest-branching lineage of the animal kingdom: the sister to all other Metazoa (SOM). Here, we use published phylogenomic data sets ($\sim $45,000–400,000 characters in size with $\sim $15–100 taxa) that focus on early metazoan phylogeny to evaluate the impact of incorporating morphological data sets ($\sim $15–275 characters). We additionally use small exemplar data sets to quantify how increased taxon sampling can help stabilize phylogenetic inferences. We apply a plethora of common methods, that is, likelihood models and their “equivalent” under parsimony: character weighting schemes. Our results are at odds with the typical view of phylogenomics, that is, that genomic-scale data sets will swamp out inferences from morphological data. Instead, weighting morphological data 2–10$\times $ in both likelihood and parsimony can in some cases “flip” which phylum is inferred to be the SOM. This typically results in the molecular hypothesis of Ctenophora as the SOM flipping to Porifera (or occasionally Placozoa). However, greater taxon sampling improves phylogenetic stability, with some of the larger molecular data sets ($>$200,000 characters and up to $\sim $100 taxa) showing node stability even with $\geqq100\times $ upweighting of morphological data. Accordingly, our analyses have three strong messages. 1) The assumption that genomic data will automatically “swamp out” morphological data is not always true for the SOM question. Morphological data have a strong influence in our analyses of combined data sets, even when outnumbered thousands of times by molecular data. Morphology therefore should not be counted out a priori. 2) We here quantify for the first time how the stability of the SOM node improves for several genomic data sets when the taxon sampling is increased. 3) The patterns of “flipping points” (i.e., the weighting of morphological data it takes to change the inferred SOM) carry information about the phylogenetic stability of matrices. The weighting space is an innovative way to assess comparability of data sets that could be developed into a new sensitivity analysis tool.

59 BASIC BIOLOGICAL SCIENCES↗

Overview and How-to Tutorial Videos for Using NEWTS Data

Overview and How-to Tutorial Videos for Using NEWTS Data Video 1: Overview of NEWTS Database Video 2: How-to tutorial for EPA Flue Gas Desulfurization (FGD) Effluent NEWTS dataset Video 3: How-to tutorial for USGS Produced Waters NEWTS dataset Video 4: How-to tutorial for EPA Ash NEWTS dataset Video 5: How-to tutorial for Quillinan, et al 2018 DOE Geothermal Technology Office REE dataset Video 6: Tutorial video on navigating the NEWTS Dashboard, with an overview of NEWTS and navigating between the NEWTS Dashboard and Datasets (https://netl-doe.maps.arcgis.com/apps/dashboards/a5fa4192f7c6478dab3d6180d9c30b84) Video 7: Additional tutorial video on navigating the NEWTS Dashboard and investigating specific data points in the Dashboard and Datasets Video 8: Re-record of recent webinar giving an overview of the NEWTS Database and Dashboard, including interacting with the NEWTS Dashboard, locating specific data points, and finding the relevant streams in the NEWTS Database and datasets on EDX. Includes overview of the datasets, case studies, and steps for taking stream data from the database and modeling stream data in OLI Studio and Geochemist's Workbench. Note: Video 3 tutorial is also applicable to the USGS Brackish Water NEWTS dataset.

Aqueous Chemistry↗

Enhancing Neutrino Event Simulation through Overlays at the ICARUS Experiment on the Short-Baseline Neutrino Program

In the pursuit of precise neutrino event simulation, the ICARUS experiment within the Short-Baseline Neutrino (SBN) program at Fermilab uses an overlay technique to closely align simulations with experimental data. This technique consists of taking signals from data from each of the each of the three subsystems (TPC, PMT, CRT) and overlaying a simulated neutrino interaction onto the event. The overlay procedure includes superimposing simulated waveforms from neutrino interactions from both Time Projection Chambers (TPC) and Photomultiplier Tubes (PMTs) onto their respective data counterparts. Furthermore, the Cosmic Ray Tagger (CRT) hits from both data and simulations are combined to form the overlay event. By combining signals in this manner, we can obtain a data-driven modeling of cosmic backgrounds as well as the detector response enabling a more precise handling of noise sources when using neutrino simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fast Semi-automated Filtration Method for Non-targeted LC-QTOF Data of Aged Nitroplasticizer Samples

A full dataset of aged nitroplasticizer (NP) is composed of more than 2000 unique mass-to-charges (m/z) when combining the non-targeted data obtained from both positive and negative electrospray ionization modes in time-of-flight mass spectrometry. Therefore, manual processing of these data often takes days, weeks, or even months to scrutinize for mechanistic insights. To effectively extract meaningful signals that represent vital degradation intermediates in the early NP degradation mechanism, a semi-automated postprocessing workflow for data filtering, tailored to the aging experiment of NP, has been developed. The automated portion of this workflow is written in a Python code (using pandas, numpy, and matplotlib libraries), which removes more than 65% of potential false signals within seconds via four threshold-based adjustable filters: signal sensitivity, coefficient of variation, number of measurements, and retention time variability. As for the manual portion, a pattern-based inspection method is employed to reduce another 23% or more false positives, which greatly simplifies data visualization and results in less than 3% of potential candidate m/z needing in-depth data interpretation. As a positive control, known compounds are verified. Using this semi-automated data reduction method, the amount of time required is reduced to a matter of hours for data filtering in the non-targeted datasets of aged NP, which saves more time and effort for compound identification.

36 MATERIALS SCIENCE↗

Future Sterile Neutrino Searches in NOvA using the Booster Neutrino Beam

The NOvA experiment’s most recent search for eV-scale sterile neutrinos under a 3+1 model simultaneously analyses muon neutrino and neutral current datasets from the NuMI beam at it's Near ($\sim$1 km baseline) and Far (810 km baseline) detectors to look for oscillations consistent with a sterile neutrino. The analysis is systematically limited in the region of parameter space where $\Delta m^{2}_{41} $>~1 eV^2$. This region of parameter space is preferred by sterile neutrino interpretations of current experimental anomalies and so improving sensitivity here is high-priority. The Near Detector’s position on-site at Fermilab means that it is also able to observe neutrinos from a second neutrino beam, the BNB, 160 mrad off-axis. This data probes a similar L/E to the NuMI data, but using a different neutrino energy, and being subject to different beam-related uncertainties. Jointly analysing these datasets can help us to constrain our systematic uncertainties, improving our sensitivity. NOvA has been taking BNB data since 2015, but has not yet analysed these data. This poster will present first sensitivities from the combined analysis of the BNB and NuMI datasets.

Lister, Adam [U. Wisconsin, Madison (main)]↗

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗

Hydrodynamic Test Requirements Process Improvements

Hydrodynamic testing at Los Alamos National Laboratory would benefit from a process improvement for the requirements process. Cameo was used as a digital solution for requirements management to allow Lead Engineers to track requirements more effectively. This was identified as a process improvement throughout this Capstone project. This report includes a project proposal, business case, literature review, methodology, project plan, data analysis, decision-making report, financial analysis report, discussion, and conclusion. Initially, this project focused on figuring out a solution for the hydrotest requirement process improvements. The scope narrowed to focus on the use of Cameo for requirement capture and management. During this Capstone, four tests had digital models produced for requirements management in Cameo. The initial model was the baseline, with core requirements used across the tests. Commonalities in tests were used and the core requirements allowed for process efficiencies. In the data analysis, it was seen that overall, the implementation of using Cameo for requirements resulted in a decreasing trend for both schedule and normalized cost. Tests have different complexity levels which is also a factor in how long the requirements process will take. Additional data is needed to continue analyzing process improvements. Through decisionmaking and financial analysis, the recommendation was to use Cameo for requirements process improvement. Multiple experts provided feedback for requirements that were then captured within models. Numerous tangible and intangible benefits were identified with this process improvement. For return on investment, the metric of success was schedule reduction, which was overall seen. Four tests were analyzed, so future analysis will be needed. There is also not a great financial risk because the main cost would be purchasing more licenses. Individuals must generate requirements whether using this software or not. Overall, training is needed to help improve the skillsets of Lead Engineers but is already being supported on a regular frequency. A desktop guide was started associated with explaining the process, however, it is a work in progress. The team plans on adding additional information in the digital models to help status when requirements are met using verification methods and artifacts. From working on this project an improved understanding of Cameo and requirements was the result. There are future opportunities to extend the usage for requirements management and progress will continue after this project.

99 GENERAL AND MISCELLANEOUS↗

Analysis of Waste Material Feedstocks Using Laser-Induced Breakdown Spectroscopy and Machine Learning

Predicting properties such as heating value, ash fusion temperature, and mineral ash composition from Laser-Induced Breakdown Spectroscopy (LIBS) data can make gasifiers more flexible to different feedstocks. Understanding these feedstock properties in-situ improves feedstock conversion modelling methods that allow for consistent operation, higher carbon conversion, and reduced fouling and erosion rates. The purpose of this study is to demonstrate methods for model creation that take LIBS data as predictor features and estimate higher order material properties as a function of feedstock material properties. Six samples were chosen to represent a mixture of abundant and carbon rich waste materials. LIBS measurements were performed on these samples for elemental wavelengths and intensity values. Laboratory analytical results were obtained for each sample’s heating value, proximate and ultimate analysis, mineral ash composition, ash fusion temperatures, and viscosity temperatures. Thermal conductivity was measured using a HotDisk TPS 2500S. LIBS measurements were processed and used as predictor features for machine learning (ML) models to predict the sample’s material properties. Predictor feature selection algorithms, particularly minimum redundancy maximum relevance (mRMR), reduced the dimensionality of ML models. Many modelling methods such as Gaussian process regression (GPR), regression tree, neural networks (NN), and support vector machines (SVM) were demonstrated to be effective at predicting higher order properties; however, mRMR with GPR stood out as a clear winning combination.

01 COAL, LIGNITE, AND PEAT↗

Interfacing HDF5 with a scalable object‐centric storage system on hierarchical storage

Summary Object storage technologies that take advantage of multitier storage on HPC systems are emerging. However, to use these technologies at present, applications have to be modified significantly from current I/O libraries. HDF5, a widely used I/O middleware on HPC systems, provides a virtual object layer (VOL) that allows applications to connect to different storage mechanisms transparently without requiring significant code modifications. We recently designed the proactive data containers (PDC) object‐centric storage system that provides the capabilities of transparent, asynchronous, and autonomous data movement taking advantage of multiple storage tiers—a decision that has so far been left upon the user on most current systems. To enable PDC's features through HDF5 without modifying application codes, we have developed an HDF5 VOL connector that interfaces with PDC. We present in this article the connector interface and evaluate its performance on Cori, a Cray XC40 supercomputer located at the National Energy Research Scientific Computing Center (NERSC). Our evaluation demonstrates up to an 8× improvement compared with HDF5 that has the most recent optimizations.

Mu, Jingqing↗

Thermodynamic Modeling of Aqueous LiCl, LiBr, LiI, and LiNO 3 Solutions

Thermodynamic models are essential to facilitate the advancement of process design, optimization, and operation of electrolyte systems. In this work, a comprehensive thermodynamic framework based on the Electrolyte Nonrandom Two-Liquid model is developed to calculate phase equilibria behavior and salt solubility of aqueous LiCl, LiBr, LiI, and LiNO 3 solutions. The model describes the non-ideality of the electrolyte solutions by using two binary interaction parameters for each electrolyte-molecule pair in the system. Each binary interaction parameter is further expressed with up to three temperature coefficients which are regressed from experimental data. To take into account the hydration of lithium ion, two separate chemistries for the dissociation of lithium salts are investigated. In the first case, the lithium ion is considered as a bare ion, Li + , while in the second case hydration of the lithium ion from Li + to Li(H 2 O) + is considered. Here, the calculated thermodynamic properties compare adequately with the experimental data for both sets of chemistries for concentrations up to saturation and temperatures from 273.15 K up to 623.15 K. Moderate to significant improvements are observed with the incorporation of the hydration chemistry for aqueous LiCl, LiBr, and LiI solutions when compared to the non-hydrated lithium ion model results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synergistic Retrieval of Temperature and Humidity Profiles from Space-Based and Ground-Based Infrared Sounders Using an Optimal Estimation Method

The atmospheric temperature and humidity profiles of the troposphere are generally measured by radiosondes and satellites, which are essential for analyzing and predicting weather. Nevertheless, the insufficient observation frequencies and low detection accuracy of the boundary layer restricts the description of atmospheric state changes by the temperature and humidity profiles. Therefore, this work focus on retrieving the temperature and humidity profiles using observations of the FengYun-4 (FY-4) Geostationary Interferometric Infrared Sounder (GIIRS) combined with ground-based infrared spectral observations from the Atmospheric Emitted Radiance Interferometer (AERI), which are more accurate than space-based individual retrieval results and have a wider effective retrieval range than ground-based individual retrieval results. Based on the synergistic observations, which are made by matching the space-based and ground-based data with those of different spatial and temporal resolutions, a synergistic retrieval process is proposed to obtain the temperature and humidity profiles at a high frequency under clear-sky conditions based on the optimal estimation method. In this research, using the line-by-line radiative transfer model (LBLRTM) as the forward model for observing simulations, a retrieval experiment was carried out in Qingdao, China, where an AERI is situated. Taking radiosonde data as a reference for comparing the retrieval results of the temperature and humidity profiles of the troposphere, the root-mean-square error (RMSE) of the synergistic retrieval algorithm below 400 hPa is within 2 K for temperature and within 12% for relative humidity. Compared with the GIIRS individual retrieval, the RMSE of temperature and relative humidity for the synergistic method is reduced by 0.13–1.5 K and 2.7–4.4% at 500 hPa, and 0.13–2.1 K and 2.5–7.2% at 900 hPa. Moreover, the forecast index (FI) calculated from the retrieval results shows reasonable consistency with the FIs calculated from the ERA5 reanalysis and from radiosonde data. The synergistic retrieval results have higher temporal resolution than space-based retrieval results and can reflect the changes in the atmospheric state more accurately. Overall, the results demonstrated the promising potential of the synergistic retrieval of temperature and humidity profiles at high accuracy and high temporal resolution under clear-sky conditions from FY-4/GIIRS and AERI.

54 ENVIRONMENTAL SCIENCES↗

Improving NOvA's Sterile Neutrino Search with the Booster Neutrino Beam

The NOvA experiment’s most recent search for eV-scale sterile neutrinos is systematically limited in the region of parameter space where $\Delta m^2_{41} \gtrsim 1~\mathrm{eV}^2$. This region of parameter space is preferred by sterile neutrino interpretations of current experimental anomalies; improving sensitivity here is high-priority. When added directly into the fit, additional data samples which are subject to orthogonal systematic uncertainties act as in-situ constraints, breaking the degeneracy between systematic uncertainties and sterile-induced oscillations. The NOvA experiment consists of two functionally identical detectors, 14.6 mrad off-axis of the NuMI beam, with the Near Detector (Far Detector) 1 km (810 km) from the beam source. The Near Detector’s position on-site at Fermilab means that it is also able to observe neutrinos from a second neutrino beam, the BNB, 160 mrad off-axis. NOvA has been taking BNB data since 2015, but has not yet analysed these data. The BNB and NuMI are subject to different beam-related uncertainties, allowing us to leverage this sample as an in-situ constraint. This poster will present the current status, preliminary simulations, and potential additional uses of this unique experimental setup

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Feeling the Strain: Quantifying Ligand Deformation in Photosynthesis

Structural distortion of protein-bound ligands can play a critical role in enzyme function by tuning the electronic and chemical properties of the ligand molecule. However, quantifying these effects is difficult due to the limited resolution of protein structures and the difficulty of generating accurate structural restrains for non-protein ligands. Here, we seek to quantify these effects through a statistical analysis of ligand distortion in Chlorophyll (Chl) proteins (CP), where ring deformation is thought to play a role in energy and electron transfer. To assess the accuracy of ring-deformation estimates from available structural data, we take advantage of the C 2 symmetry of Photosystem II (PSII), comparing ring-deformation estimates for equivalent sites both within and between 113 distinct X-ray and Cryogenic electron microscopy (CryoEM) PSII structures. Significantly, we find that several deformation modes exhibit considerable variability in predictions, even for equivalent monomers, down to 2 Å resolution, to an extent that probably prevents their utilization in optical calculations. We further find that refinement restrains play a critical role in determining deformation values to resolution as low as 2 Å. However, for those modes that are well-resolved in the structural data, ring deformation in PSII is strongly conserved across all species tested, from cyanobacteria to algae. Furthermore, these results highlight both the opportunities and limitations inherent in the structure-based analysis of the bioenergetic and optical properties of CPs and other protein-ligand complexes.

14 SOLAR ENERGY↗

Efficient Parallelization of Irregular Applications on GPU Architectures

With the enlarging computation capacity of general Graphics Processing Units (GPUs), leveraging GPUs to accelerate parallel applications has become a critical topic in academia and industry. However, a wide range of irregular applications with the computation-/memory-intensive nature cannot easily achieve high GPU utilization. The challenges mainly involve the following aspects: first, data dependence leads to coarse-grained kernel and inefficient parallelism; second, heavy GPU memory usage may cause frequent memory evictions and extra overhead of I/O; third, specific computation patterns produce memory redundancies; last, workload balance and data reusability conjunctly benefit the overall performance, but there may exist a dynamic trade-off between them. Targeting these challenges, this dissertation proposes multiple optimizations to accelerate two real-world applications: many-body correlation functions to simulate nuclear physics in a large-scale scientific system; the other is the eALS-based matrix factorization recommendation system. To accelerate the calculations of many-body correlation functions, this dissertation presents three frameworks in GPU memory management and multi-GPU scheduling. Firstly, an optimized systematic GPU memory management framework, MemHC, utilizes a series of new memory reduction designs in GPU memory allocation, CPU/GPU communications, and GPU memory oversubscription. Secondly, an enhanced multi-GPU scheduling framework, MICCO, particularly by taking both data dimension (e.g., data reuse and data eviction) and computation dimension into account. MICCO designs a heuristic scheduling algorithm and a machine learning-based regression model to generate the optimal settings of a proposed new concept to manage the trade-off. Thirdly, a locality-aware multi-GPU scheduling framework. This scheduler leverages pipeline batch generation with a looking-ahead strategy by building local dependency graphs for memory transfer reduction and better data reuse, achieving up to 79.92% memory cost reduction and 1.67x speedup. To parallelize the eALS-based recommendation system, this dissertation proposes an efficient CPU/GPU heterogeneous recommendation system, HEALS. HEALS employs newly designed architecture-adaptive data formats to achieve load balance and good data locality on CPU and GPU. To mitigate the data dependence, HEALS presents a CPU/GPU collaboration model for both task parallelism and data parallelism with multiple kernel computation optimizations. In summary, this dissertation efficiently accelerates two typical irregular applications on GPUs by building four frameworks, including CPU/GPU collaboration, GPU memory management, and multi-GPU scheduling.

Wang, Qihan↗

Ring Pull Strain Analysis

Ring Pull Strain Analysis (RPSA) is a framework for analysis of Digital Image Correlation (DIC) data of gaugeless ring pull testing. It is meant for analysis of rings cut from tube cross sections and pulled in a displacement-controlled tensile test. This code takes load frame data, images take during testing, and csv files from the DIC analysis of those images and allows the user to analyze and plot data from the test. Some important features of the software include getting the strain values as a function of radial distance and angle, plotting of the strain around the ring, and stress-strain analysis of the load frame data.

Beck, Peter↗