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At least 361 records · Page 20

VERAIO Software Management Plan

VERAIO is a set of utility codes used to provide a common set of inputs and outputs to the Virtual Environment for Reactor Applications (VERA). VERA is a collection of several different computer codes that all have a common input and output. This prevents the need to manage input and output from each individual code, allowing for ease of use and reducing errors associated with code operability. The VERAIO utilities include VERAIn, VERAView, and VERARun. Each of these utilities is described below. VERAIn is an input processor that reads an ASCII input file generated by users, parses the file, performs some error checking, and writes an XML file to be read by other VERA codes. The main purpose of VERAIn is to provide a common input to all of the VERA codes, so users only need to learn one input. VERAIn is written in Perl and uses YAML configuration files to provide flexibility. VERAView is a graphical user interface (GUI) that reads a VERA hierarchical data format (HDF) output file and allows users to visualize results. VERAView is written in Python. VERARun is a script that drives the VERA execution in a high performance computing (HPC) environment. Work performed at the code level supports the quality assurance program plan (QAPP) (VERA-QA-001) and the VERA Software Quality Assurance Plan (VERA-QA-002).

97 MATHEMATICS AND COMPUTING↗

Processes in DNA damage response from a whole-cell multi-omics perspective

Technological advances have made it feasible to collect multi-condition multi-omic time courses of cellular response to perturbation, but the complexity of these datasets impedes discovery due to challenges in data management, analysis, visualization, and interpretation. Here, we report a whole-cell mechanistic analysis of HL-60 cellular response to bendamustine. We integrate both enrichment and network analysis to show the progression of DNA damage and programmed cell death over time in molecular, pathway, and process-level detail using an interactive analysis framework for multi-omics data. Our framework, Mechanism of Action Generator Involving Network analysis (MAGINE), automates network construction and enrichment analysis across multiple samples and platforms, which can be integrated into our annotated gene-set network to combine the strengths of networks and ontology-driven analysis. Taken together, our work demonstrates how multi-omics integration can be used to explore signaling processes at various resolutions and demonstrates multi-pathway involvement beyond the canonical bendamustine mechanism.

59 BASIC BIOLOGICAL SCIENCES↗

A clinically observed discrepancy between image-based and log-based MLC positions

Purpose: To present a clinical case in which real-time intratreatment imaging identified an multileaf collimator (MLC) leaf to be consistently deviating from its programmed and logged position by >1 mm. Methods: An EPID-based exit-fluence dosimetry system designed to prevent gross delivery errors was used to capture cine during treatment images. The author serendipitously visually identified a suspected MLC leaf displacement that was not otherwise detected. The leaf position as recorded on the EPID images was measured and log-files were analyzed for the treatment in question, the prior day’s treatment, and for daily MLC test patterns acquired on those treatment days. Additional standard test patterns were used to quantify the leaf position. Results: Whereas the log-file reported no difference between planned and recorded positions, image-based measurements showed the leaf to be 1.3 ± 0.1 mm medial from the planned position. This offset was confirmed with the test pattern irradiations. Conclusions: It has been clinically observed that log-file derived leaf positions can differ from their actual position by >1 mm, and therefore cannot be considered to be the actual leaf positions. This cautions the use of log-based methods for MLC or patient quality assurance without independent confirmation of log integrity. Frequent verification of MLC positions through independent means is a necessary precondition to trust log-file records. Intratreatment EPID imaging provides a method to capture departures from MLC planned positions.

60 APPLIED LIFE SCIENCES↗

Piloting the Use of Energy Policy Data to Drive Market Action

Information is only useful when put to use. Across the U.S., an ever-growing number of state and local jurisdictions are implementing building performance reporting laws regarding building energy and water use in the commercial and multifamily sectors. This wealth of performance information is not yet being deployed to its full potential to drive smarter business decisions and increase energy savings. Recognizing that this information can help advance energy efficiency in cities, in 2015 the Institute for Market Transformation (IMT) partnered with New York City and the District of Columbia and local groups, NYCEEC and the District of Columbia Sustainable Energy Utility, on a three-year project to understand and document how, exactly, this data can and should be integrated to reap an array of benefits for cities, energy efficiency service providers, utilities, and building owners. This paper examines how local governments, utilities, and program implementers can replicate the success of DC and NYC. It gathers the findings from the Cities’ and their partners’ efforts to fully understand the datasets, overcome integration challenges, and apply the data to visual engagement, strategic outreach, evidence-based policymaking, and retrofit project identification and deployment. The paper goes beyond theoretical discussion by outlining practical application of data using specific examples from NYC and DC, summarizing challenges and findings, and highlighting next steps for other jurisdictions to learn from and build off the work done in those jurisdictions.

Cities↗

Compiler and Runtime Approaches to Enable Large-Scale Irregular Programs. Final report, July 2013 - July 2019

While regular algorithms, characterized by operations on dense matrices and arrays, have long been the mainstay of scientific, high-performance computing, irregular algorithms, which feature unpredictable accesses to pointer-based data structures, are becoming increasingly common in high performance computing, arising in graph analysis, data mining and visualization, among other domains. Unfortunately, the defining characteristics of irregular applications, their dynamic, unpredictable, data-dependent access patterns and data layouts, make achieving high performance on large scale systems difficult. Scaling applications to peta- and exa-scale requires carefully controlling communication and data movement and placement, an inherently difficult task when access patterns and data layouts are unpredictable! Most irregular applications that attain high performance must be painstakingly hand-written and hand-tuned, with few common principles or paradigms uniting various implementations and easing future development. Despite the increasing importance of irregular applications, there is little programmer knowledge, and even less compiler ability, devoted to optimizing them. This project aims to solve these problems. By allowing programmers to write irregular applications in high level forms, with at most a few annotations highlighting key structural properties, programmers can focus on developing their algorithms and methods. The compiler and run-time system can take on the tedious task of optimizing the application for execution at large scales, and can automatically provide efficient implementations. This will provide portability and ease maintenance for existing irregular applications, but, more importantly, open up whole new domains of computational science to large-scale, high-performance simulation codes.

97 MATHEMATICS AND COMPUTING↗

Scribe Network API v.1.0.0

SAND2023-07864O Scribe Network API is an add-on tool for Scribe3D software. Scribe Network API documents tabletop exercises in trainings and plays back simulated videos of the scenarios and responses. Users can apply the software to compiled projects, or to a simple visual studio project solution package. The software runs a web application that relays information between computers using Scribe3D through a web application, or web app. The web app involves a representational state transfer (REST) application programming interface that handles sending and receiving Scribe save files and an SQL server that stores the save files. This follow-on package allows users to facilitate a networked tabletop exercise. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Noel, Todd↗

WHONDRS-GUI: a web application for global survey of surface water metabolites

Background The Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) is a consortium that aims to understand complex hydrologic, biogeochemical, and microbial connections within river corridors experiencing perturbations such as dam operations, floods, and droughts. For one ongoing WHONDRS sampling campaign, surface water metabolite and microbiome samples are collected through a global survey to generate knowledge across diverse river corridors. Metabolomics analysis and a suite of geochemical analyses have been performed for collected samples through the Environmental Molecular Sciences Laboratory (EMSL). The obtained knowledge and data package inform mechanistic and data-driven models to enhance predictions of outcomes of hydrologic perturbations and watershed function, one of the most critical components in model-data integration. To support efforts of the multi-domain integration and make the ever-growing data package more accessible for researchers across the world, a Shiny/R Graphical User Interface (GUI) called WHONDRS-GUI was created. Results The web application can be run on any modern web browser without any programming or operational system requirements, thus providing an open, well-structured, discoverable dataset for WHONDRS. Together with a context-aware dynamic user interface, the WHONDRS-GUI has functionality for searching, compiling, integrating, visualizing and exporting different data types that can easily be used by the community. The web application and data package are available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1484811 , which enables users to simultaneously obtain access to the data and code and to subsequently run the web app locally. The WHONDRS-GUI is also available for online use at Shiny Server ( https://xmlin.shinyapps.io/whondrs/ ).

59 BASIC BIOLOGICAL SCIENCES↗

Report of the DOE Workshop on Management, Analysis, and Visualization of Experimental and Observational data – The Convergence of Data and Computing

The Department of Energy (DOE) Office of Science (SC) operates dozens of national science user facilities that span many different disciplines. These facilities include accelerators, colliders, supercomputers, light sources and neutron sources, as well as facilities for studying the nanoworld, the environment, and the atmosphere. In Fiscal Year 2014 over 33,000 researchers from academia, industry, and government laboratories, spanning all fifty states and the District of Columbia, utilized these unique facilities to perform new scientific research. Each of these facilities generates vast amounts of scientific data, and the rate, size, and complexity of this data is rapidly increasing, thanks to advances in technology. A growing concern, which motivates this workshop, is the likely significant adverse impact on science programs that will result without significant advances in the capabilities needed to manage and gain knowledge from these collections of data. The purpose of this workshop, held 29 September 2015 through 1 October 2015 in Bethesda, MD, is to help the Advanced Scientific Computing Research (ASCR) and research community better understand needs related to the management, analysis, and visualization of experimental and observational data (EOD) collected and generated by experimental and observational science projects (EOS) at Office of Science user facilities.

97 MATHEMATICS AND COMPUTING↗

Spectral Peak Enhancement by Combining Trusted Response Elements via Machine Learning (SPECTRE-ML) v0.8.0

SPECTRE-ML (Spectral Peak Enhancement by Combining Trusted Response Elements via Machine Learning) is a machine learning based program for finding optimal clusters of radiation detector segments (i.e., pixels or voxels) in order to improve spectral performance. It provides facilities for pre-processing and analyzing training datasets, running ML algorithms, and evaluating and visualizing outputs. SPECTRE-ML outperforms simpler ad-hoc segmentation methods such as uniform depth clusters, learning detector performance trends such as dead layers, edge effects, and gain shifts. Although extensible to arbitrary highly-segmented spectroscopic radiation detectors, SPECTRE-ML currently focuses on improving spectral performance in highly-segmented CdZnTe (CZT) detectors for International Atomic Energy Agency (IAEA) non-destructive assay (NDA) safeguards tasks.

Vavrek, Jayson↗

obtain3D

This computer code uses the concept of the parallax to compute the x, y and z coordinates of points found using transmission electron microscopy (TEM), or any transmission imaging technique, using two images, each taken at a different perspective of the region containing the points. Points correspond, but are not limited, to the center of cavities or precipitates, positions of irradiation black dot damage, positions along a dislocation line, or positions along where an interface meets a free surface. The code allows the user to visualize the features containing the points in three dimensions. Features can include dislocations, interfaces, cavities, precipitates, inclusions etc. The x, y and z coordinates of the points are output in a text file as well. The program can also combine the x, y and z coordinates of the points with crystallographic directional information from diffraction pattern(s) to calculate dislocation line directions and interface plane normals.

Eftink, Benjamin Paul↗

Predicting plant attractiveness to coccinellids with plant trait profiling, citizen science, and common garden surveys

Lady beetles are key predators in agricultural systems and their impact can be enhanced by plant resources. Facilitation of lady beetles is a potentially effective pest management strategy but a lack of data on which plant species attract and nurture them limits implementation. Here we investigate which plant species might optimize lady beetle impact by developing a profile of plant characteristics most likely to attract lady beetles and testing if the subset of “potentially preferred” plant families exhibiting those characteristics are significantly more attractive to lady beetles than other families. This testing encompassed a combination of observations submitted to a citizen science program, the Lost Ladybug Project, and two repeated site surveys. Traits reported to be most attractive to lady beetles included the presence of trichomes that provide protection from predation, nutritional resources such as nectar or prey, and visual or chemical cues associated with those traits. Significantly more lady beetles were observed on the three plant families which most often exhibit these traits, Apiaceae, Asteraceae, and Rosaceae, than on other families. Furthermore, strategies for incorporating plants from these families into production systems to attract lady beetles and limit pest damage are discussed.

59 BASIC BIOLOGICAL SCIENCES↗

Remote Sensing Approach for Monitoring Tree Health Adjacent to Transmission Corridors

This study presents an initial proof-of-concept for a satellite-based remote sensing approach to identify and monitor potential areas of poor tree health across the entire BPA service territory on an annual basis. We tested three variants of “delta peak NDVI” ( ΔPN ) change detection metrics that express interannual variation in primary productivity relative to a baseline by comparing ΔPN values for known insect/disease disturbances and nearby reference locations. All three metrics showed promise for detecting poor tree health in the year during disturbance, but the metric based on the difference from the long-term (2016-2024) median ( Δ Med PN ) was preferred due to its responsiveness to change in the years during and after disturbance, resilience to interannual variation, and ease of interpretation as being above or below normal. Comparison of Δ Med PN grouped by relative severity of disturbance indicated it was not sensitive enough to detect “low” severity disturbances, as mapped by USGS’s LANDFIRE program, but could distinguish “moderate” and “high” severity disturbances from reference locations. These findings informed selection of a threshold for Δ Med PN , which was combined with areas exhibiting negative NDVI to map potential areas of concern. Visual inspection of before/after high-resolution imagery and NDVI time series showed that many areas of concern aligned with visible signs of defoliation and die-off as well as other types of disturbance (e.g., landslides, logging, road grading, flooding). Some areas of concern are thought to be false detections caused by persistent shadow, and some could not be explained with visual inspection due to spatiotemporal limitations of before/after imagery. In summary, our approach shows promise for large-scale monitoring of tree health adjacent to BPA transmission lines, but additional work is recommended to improve model sophistication and remove noise.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Visualizing How the Structure of Large-Radius Jets Shapes Their Wakes

The ATLAS collaboration has introduced and implemented a strategy for selecting and analyzing large-radius jets composed of skinny $R=0.2$ subjets in heavy ion collisions at the LHC. We show how measurements of these jets teach us about the resolution length $L_{\rm res}$ of quark-gluon plasma (QGP) and can teach us how jet substructure shapes the wakes that jets excite in the QGP droplets through which they pass. We use Hybrid Model calculations to reproduce measurements of $R_{AA}$ for large-radius jets in PbPb collisions, and study their dependence on the angle between the two skinny subjets involved in the final reclustering step of an $R=1$ jet. We show how these observables can constrain the value of $L_{\rm res}$ and demonstrate that the ATLAS data rule out any picture in which an entire parton shower loses energy coherently as if it were a single entity. Determining the degree to which the QGP can resolve partons within a jet is central to the broader program of using jet quenching measurements to probe QGP. We make further use of this setup by analyzing the response of the medium to the passage of large-radius $R=2$ jets containing two skinny subjets in gamma-jet events. We introduce novel jet-shape observables that allow us to visualize the angular shape of the soft hadrons originating from the wakes that wide jets with two skinny subjets excite in a droplet of QGP, as a function of the angular separation between the subjets. We find that even when they are $\sim 0.8- 1$ radian apart, a single broad wake is produced. Only when the two subjets are even farther apart is the presence of two sub-wakes revealed. We show that the way in which jet structure shapes jet wakes can be visualized with similar clarity in experiments by using only those hadrons with low $p_T$. These observables thus offer a new and distinctive way of seeing jet wakes in heavy ion collision data.

FOS: Physical sciences↗

Exploring Two Approaches for an End-to-End Scientific Analysis Workflow

The advance of the scientific discovery process is accomplished by the integration of independently-developed programs run on disparate computing facilities into coherent workflows usable by scientists who are not experts in computing. For such advancement, we need a system which scientists can use to formulate analysis workflows, to integrate new components to these workflows, and to execute different components on resources that are best suited to run those components. In addition, we need to monitor the status of the workflow as components get scheduled and executed, and to access the intermediate and final output for visual exploration and analysis. Finally, it is important for scientists to be able to share their workflows with collaborators. Moreover we have explored two approaches for such an analysis framework for the Large Synoptic Survey Telescope (LSST) Dark Energy Science Collaboration (DESC), the first one is based on the use and extension of Galaxy, a web-based portal for biomedical research, and the second one is based on a programming language, Python. In our paper, we present a brief description of the two approaches, describe the kinds of extensions to the Galaxy system we have found necessary in order to support the wide variety of scientific analysis in the cosmology community, and discuss how similar efforts might be of benefit to the HEP community.

97 MATHEMATICS AND COMPUTING↗

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) v1

SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training) is a comprehensive data visualization and analysis application focused on working with COLTRIMS (COLd Target Recoil Ion Momentum Spectroscopy) data, which is used in atomic and molecular physics experiments. The application offers several powerful features: - Data uploading and processing capabilities for COLTRIMS files - Multiple visualization methods using UMAP (Uniform Manifold Approximation and Projection) for dimensionality reduction - Interactive selection of data points across multiple views - Feature engineering through various methods: - Manual feature selection from calculated physics parameters - Deep autoencoder for dimension reduction - Genetic programming for discovering meaningful features - Mutual information-based feature selection - Multiple clustering approaches (DBSCAN, KMeans, Agglomerative) - Quality metrics for evaluating clustering results - Export capabilities for selections and generated features

Daoud, Hazem [Lawrence Berkeley National Laborator↗

MDDC Multi-Length Scale Data Architecture Contribution Report – PNNL, INL, ANL, LANL and ORNL

This report offers a comprehensive view of data streams currently generated at Pacific Northwest National Laboratory, Idaho National Laboratory, Argonne National Laboratory, Los Alamos National Laboratory, and Oak Ridge National Laboratory set to integrate into the evolving Multi-Dimensional Data Correlation framework at Oak Ridge National Laboratory. Developed by the Advanced Materials and Manufacturing Technologies program, the Multi-Dimensional Data Correlation framework serves as a cutting-edge software to manage data relevant to advanced manufacturing and material behavior in advanced reactors. The report defines data streams, highlights their generation methods and visualization methods both for experimental and computational aspects relevant to the Advanced Materials and Manufacturing Technologies project. A logical next step for this work is to integrate the MDDC framework into PNNL’s, INL’s, ANL’s, LANL’s and ORNL’s fabrication, experimentation, and modelling workflows. This would require setting up the MDDC framework at PNNL, INL, ANL, and LANL and integrating it into the data collection and storage for these different activities.

36 MATERIALS SCIENCE↗

Interdisciplinary Research Collaborative Trains Students to See Through Turbulent Systems

Despite the availability of interdisciplinary academic training programs, the practice of environmental science is often hampered by a lack of convergence across diverse disciplines. This gap is particularly salient in settings characterized by complex environmental issues, such as multiple-use coastal ecosystems. In response, we developed and implemented a training, research, and communication framework to provide undergraduates with an authentic operative experience working at the interface of interdisciplinary science and public decision-making within a case study of marine renewable energy. In our program, students gained hands-on experience with the scientific process and learned how to make information relevant, useful, and accessible to diverse stakeholder groups. Application of this framework demonstrates that the process of integrating data from biological (visual and acoustic monitoring of fish and marine mammals), physical (hydrodynamics), and social (local ecological knowledge) sciences can provide a more complete understanding of complex and turbulent ecosystems for better informed decision-making. We offer several recommendations to facilitate the adaptation and implementation of our interdisciplinary framework to diverse research contexts, with a focus on interdisciplinary training for the next generation of marine scientists.

54 ENVIRONMENTAL SCIENCES↗

Institute for Ultralscale Visualization (Final Report)

The SciDAC Institute for Ultrascale Visualization brought together leading experts from visualization, high-performance computing, and science application areas to make advanced visualization solutions for SciDAC scientists and the broader community. Over the five-year project, the Institute introduced many new enabling visualization techniques, which have significantly enhanced scientists’ ability to validate their simulations, interpret their data, and communicate with others about their work and findings. This Institute project involved a large number of junior and student researchers, who received the opportunities to work on some of the most challenging science applications and gain access to the most powerful high-performance computing facilities in the world. They were readily trained and prepared for facing the greater challenges presented by extreme-scale computing. The Institute’s outreach efforts, through publications, workshops and tutorials, successfully disseminated the new knowledge and technologies to the SciDAC and the broader scientific communities. The scientific findings and experience of the Institute team helped plan the SciDAC3 program.

97 MATHEMATICS AND COMPUTING↗