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At least 235 records · Page 13

AIMSim : An accessible cheminformatics platform for similarity operations on chemicals datasets

The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods. Quantifying molecular similarity is essential in molecular generative modeling, exploratory molecular synthesis campaigns, and drug-discovery applications to assess how new molecules differ from existing ones. Further, most tools target advanced users and lack general implementations accessible to the larger community. In this work, we introduce Artificial Intelligence Molecular Similarity (AIMSim), an accessible cheminformatics platform for performing similarity operations on collections of molecules called molecular datasets. AIMSim provides a unified platform to perform similarity-based tasks on molecular datasets, such as diversity quantification, outlier and novelty analysis, clustering, dimensionality reduction, and inter-molecular comparisons. AIMSim implements all major binary similarity metrics and molecular fingerprints and is provided as a Python package that includes support for command-line use as well as a Graphical User Interface for code-free utilization with fully interactive plots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mobility Pattern Analysis for Power Restoration Activities Using Geo-Tagged Tweets

In this study, we analyzed mobility patterns of at-risk populations affected by an extreme event using geotagged tweets to geo-target power restoration efforts. Unlike other studies that have used tweets to facilitate emergency management activities, we used 1.5 million geotagged tweets generated during Hurricane Sandy (2012) to determine the mobility patterns and geospatial distribution of impacted populations who experienced power outage before, during and after the hurricane. We implemented a three-step analytical framework to: (i) analyze tweet contents with visual methods, including dendrograms, word clouds to identify common keywords pertaining to power outage; (ii) identify target users whose tweets contained information about power outages; and (iii) create a user-tweet locations matrix and an origin-destination matrix to examine clusters of target users and their mobility patterns. Preliminary results indicate that potential clusters were present in and around New York city, Philadelphia, Washington D.C. and Baltimore, which were used as potential evacuation destination cities after hurricane Sandy. The travel pattern and destination information can be used to (i) mobilize restoration efforts by utility companies and (ii) address resource allocation needs both in impacted and destination cities. Future work will focus on analyzing potential destinations for different origins and travel-time to identify evacuation routing patterns.

Kar, Bandana↗

gcamfaostat: An R package to prepare, process, and synthesize FAOSTAT data for global agroeconomic and multisector dynamic modeling

The gcamfaostat R package is designed for the preparation, processing, and synthesis of the Food and Agriculture Organization (FAO) Statistics (FAOSTAT) agroeconomic data. The primary purpose is to facilitate FAOSTAT data use in global economic and multisector dynamic models while ensuring transparency, traceability, and reproducibility. Here, we provide an overview of the development of gcamfaostat (v1.0) and demonstrate its capabilities in generating and maintaining agroeconomic data required for the Global Change Analysis Model (GCAM). Our initiative seeks to enhance the quality and accessibility of data for the global agroeconomic modeling community, with the aim of fostering more robust and harmonized outcomes in a collaborative, efficient, and open-source framework. One of the important features of the package is the possibility to construct the FAO Food Balance Sheets at the disaggregated commodity level (with over 500 commodities), which provides a comprehensive and detailed data input for a variety of analytical and modeling applications. The processed data and visualizations offered by gcamfaostat can also be valuable to a broader audience interested in gaining insights into the intricacies of global agriculture.

97 MATHEMATICS AND COMPUTING↗

An investigation of airflow over the aft portions of a variable sweep fighter configuration

An investigation of air flow over the aft portions of a variable sweep fighter aircraft configuration was made. Tests conducted in the unitary plan wind tunnel at Mach number 2.16 included measurements of forces, moments, and local static pressures as well as visual recordings of the air flow. An aerodynamic analytical prediction method was evaluated when used in data comparison at angles of attack of 0, 5, and 15 degrees. The results indicate that in supersonic flow the typical outboard located twin vertical tail arrangement tends to provide a more positive increment in normal-force on the afterbody fuselage and the horizontal tail than a single center-mounted vertical tail of similar planform shape. In addition, the results indicate that a method for aerodynamic analysis of wing-body-tail configurations currently available can provide reasonable estimates of pressure coefficient distributions on configurations in regions of complex supersonic flow. At this time, however, the available analytical method cannot adequately replace experimental wind tunnel tests for determining the supersonic flow environment of a given configuration.

Graves, E. B.↗

Celestial Mapping System and Digital Lunar Library Initiative

We are preparing to create an interactive, global 3D lunar environment with integrated dataset and AI/ML tools to provide unique value to mission planners, scientists and the entire lunar community. This lunar environment will be based on NASA Ames Celestial Mapping System (CMS) [1] and Digital Lunar Library (DLL) Initiative. CMS provides a 3D virtual Lunar Globe with extensive user friendly tool sets, that include high resolution terrain visualization, elevation profiles, measurement kits, slope analysis, path optimization, line of sight analysis, equipment planning and placement tools and many other functionalities [1]. It has a thick client with less overhead to access hardware resources. This allows features such as terrain profiling and distance calculations to be performed on the client and on the fly. The application is developed to provide situational and domain awareness on the Lunar surface, planning capabilities for equipment placements and traverse path optimization. As data becomes available, CMS has the capabilities to integrate data sets that change dynamically in real-time, which will be useful for monitoring satellites and remotely-sensed data on the Lunar surface. CMS supports importing synthetic features in a variety of 3D, 2D, vector and raster formats. In the future, these capabilities will be enhanced by incorporating AI/ML tools and a plug-in architecture to enable customization by the user groups. With the help of DLL we will be able to : 1) Amplify the value of lunar information with AI-powered data enhancements 2) Acquire and integrate lunar data with AI-assisted georectification and homogenization 3) Analyze lunar data with advanced 3D visualization, intelligent search-by-example 4) Apply lunar data insights to specific use cases with an open plug-in architecture. The CMS-DLL initiative will have several potential use cases for NASA and the lunar community in general, including subsurface lava tube visualization and analysis, soil analysis, in-situ lunar resource visualization and representation on 3D globe, and data analytics for utilization. REFERENCES: [1] https://celestial.arc.nasa.gov/

3D Globe↗

Flexible visualization of a 3rd party Intrusion Prevention (Security) tool: A use case with the ELK stack

A difficult aspect of cyber security is the ability to achieve automated real time intrusion prevention across various sets of systems. To this extent, several companies are offering comprehensive solutions that leverage an "accuracy of scale" and moving much of the intelligence and detection on the Cloud, relying on an ever-growing set of data and analytics to increase decision accuracy. Often, they provide tools to visualize the decision workflows in attack prevention (as well as tune the algorithm) but those solutions are not always practical as companies see the problem as "global" that is, from a unified Cyber-security standpoint. However, a key to a successful Cyber-security program is transparency and trust: from an experimental team viewpoint, this specifically means having the ability to immediately see what and from where, who has been blocked and being able to inform the community in case of a revoked access without the need for filing a "ticket" (that may eventually be answered) – in other words, rapid response to their user-base is essential but solutions targeting "sub-groups" in an organization are not often available. We have come up with a versatile solution leveraging the ELK stack (Elasticsearch, Logstash, & Kibana) and an IPS (Intrusion Prevention System) based WAF (Web Application Firewall) from Signal Sciences. Signal Science allows the streaming of detailed logs in a Logstash format suitable for custom solutions for visualization. By combining these two tools, we have strengthened our security posture and enabled individual experiments to monitor their own traffic. Specifically, the IPS WAF provides unique data such as country of origin, protocol, response code, source IP, and paths accessed. In this contribution, we will show how we engineered a visualization solution so experiment groups could access a dashboard with predefined graphs but also, where they can create individual customizable dashboards used to display blocked traffic and troubleshoot latency issues. We will discuss the details and procedures for developing and configuring these tools and how it benefits cyber security postures across our scientific based environment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

In situ feature analysis for large-scale multiphase flow simulations

The study of multiphase flow is essential for designing chemical reactors such as fluidized bed reactors (FBR), as a detailed understanding of hydrodynamics is critical for optimizing reactor performance and stability. An FBR allows scientists to conduct different types of chemical reactions involving multiphase materials, especially interaction between gas and solids. During such complex chemical processes, the formation of void regions in the reactor, generally termed as bubbles, is an important phenomenon. The study of these bubbles has a deep implication in predicting the reactor’s overall efficiency. But physical experiments needed to understand bubble dynamics are costly and non-trivial due to the technical difficulties involved and harsh working conditions of the reactors. Therefore, to study such chemical processes and bubble dynamics, a state-of-the-art computational simulation MFIX-Exa is being developed. Despite the proven accuracy of MFIX-Exa in modeling bubbling phenomena, the large-scale output data prohibits the use of traditional post hoc analysis capabilities in both storage and I/O time. Herein, to address these issues and allow the application scientists to explore the bubble dynamics in an efficient and timely manner, we have developed an end-to-end analytics pipeline that enables in situ detection of bubbles, followed by a flexible post hoc visual exploration methodology of bubble dynamics. The proposed method enables interactive analysis of bubbles, along with quantification of several bubble characteristics, enabling experts to understand the bubble interactions in detail. Positive feedback from the experts has indicated the efficacy of the proposed approach for exploring bubble dynamics in very-large-scale multiphase flow simulations.

97 MATHEMATICS AND COMPUTING↗

Exploring Interactive Visuals for Orbital Debris Report

NASA often produces reports or memos that include complex data and these findings can often be most effectively communicated using dynamic or interactive visualizations. While newsrooms, such as the New York Times, and academic journals, such as Distill, have demonstrated the power of interactivity within a prose context (i.e., not dashboards), NASA is still lagging in this area. A shift towards more interactive NASA publications will require new technology and expertise. In this presentation, we begin to explore the avenues that the Office of Technology, Policy, and Strategy are using to make its reports interactive by using results from the “Cost and benefit Analysis of Orbital Debris Remediation” as initial examples. We share our current findings and aim to start a discussion with other members of the NASA analytics community interested in or currently adding interactivity to Agency products.

data visualization↗

Risk Presentation Using the Three Dimensions of Likelihood, Severity, and Level of Control

Traditional hazard analysis techniques utilize a two-dimensional representation of the results determined by relative likelihood and severity of the residual risk. These matrices present a quick-look at the Likelihood (Y-axis) and Severity (X-axis) of the probable outcome of a hazardous event. A three-dimensional method, described herein, utilizes the traditional X and Y axes, while adding a new, third dimension, shown as the Z-axis, and referred to as the Level of Control. The elements of the Z-axis are modifications of the Hazard Elimination and Control steps (also known as the Hazard Reduction Precedence Sequence). These steps are: 1. Eliminate risk through design. 2. Substitute less risky materials for more hazardous materials. 3. Install safety devices. 4. Install caution and warning devices. 5. Develop administrative controls (to include special procedures and training.) 6. Provide protective clothing and equipment. When added to the two-dimensional models, the level of control adds a visual representation of the risk associated with the hazardous condition, creating a tall-pole for the leastwell-controlled failure while establishing the relative likelihood and severity of all causes and effects for an identified hazard. Computer modeling of the analytical results, using spreadsheets and three-dimensional charting gives a visual confirmation of the relationship between causes and their controls.

Watson, Clifford↗

COVID-19 Data Curation Effort: An Initial Analysis of the Data

During the COVID-19 pandemic of 2020, major case reporting outlets quickly coalesced around two or three primary vendors. Johns Hopkins University and The New York Times were among the more prominent, and all were of great value to the nation, particularly during the uncertain early stages of the pandemic. They primarily focused on three major attributes: number of new cases, deaths, and recovery. Recognizing that many states were reporting very detailed data sets (e.g., hospital beds) at a county level or finer, the ORNL Pandemic Modeling team embarked on a major data curation effort from March to June 2020 for the purpose of capturing this wealth of detailed data. The challenge of curating this data was daunting. The number of attributes reported by the states grew on almost on a weekly basis. States were routinely shifting their web tool strategies away from easily parsable HTML-based formatting to new Tableau and ArcGIS content. This growth in the sheer number of attributes, combined with the unpredictable shifts in data format, meant an aggressive and agile combination of automated scripting and manual scraping was required to capture new daily streams. Further, the team had to scale up staff and widen its approach for capture and storage. As a result, the team collected more than 11 million data points. Following the close of this data collection effort on June 30 th , 2020, the team embarked on a major effort to appraise what had been collected, including an inventory list, spatial completeness, temporal completeness, scale and geographic characteristics, and a determination. A report on this matter was submitted on September 15 th , 2020, titled “DOE COVID-19 Data Curation Effort: Overview of Data Collection Coverage”. Over 2000 unique attributes had been netted over a wide range of spatial scales, including state, county, zip codes, health regions, and census blocks. Over 11 million individual data points were collected across these attributes, and spatial coverage (in total) included all 50 states and multiple territories. What became apparent in the process is that in the absence of any data standards, many states reported a wide variety of unique attributes that were not always compatible with attributes reported in other states. As time continued, states began adding new attributes and offering finer grain detail in some older attributes. This meant that not all data streams existed for the entire time period; in fact, the number tended to increase dramatically towards the end. Often, states would begin an attribute series and then stop altogether. These highly variable and uncertain conditions illuminated the need for harmonization approaches that would reconcile and conflate changing attribute names and detail over time. For example, grouping racial data reported as either Black or African American, depending on the state, into a single harmonized attribute. These choices would make a within-state analysis possible during the time period and lead to potential between-state analytics later on. This was almost entirely a manual decision process, requiring some subjective decision-making at times, to prevent a fragmented, short-lived collection of time series fragments that would offer few insights into trends, patterns, and correlates. This report imports harmonized data for state and county into the World Spatio-Temporal Analytics and Mapping Project (WSTAMP). WSTAMP is a major space-time analysis and visualization tool developed at ORNL for the National Geospatial-Intelligence Agency specifically for this kind of exploratory analysis. WSTAMP offers a rich analytical and graphical environment consisting of a wide range of analytics. These include time series plots, statistical summaries, data mining techniques, trend and pattern detection, and hypothesis generation.

59 BASIC BIOLOGICAL SCIENCES↗

Risk Assessment Using the Three Dimensions of Probability (Likelihood), Severity, and Level of Control

Traditional hazard analysis techniques utilize a two-dimensional representation of the results determined by relative likelihood and severity of the residual risk. These matrices present a quick-look at the Likelihood (Y-axis) and Severity (X-axis) of the probable outcome of a hazardous event. A three-dimensional method, described herein, utilizes the traditional X and Y axes, while adding a new, third dimension, shown as the Z-axis, and referred to as the Level of Control. The elements of the Z-axis are modifications of the Hazard Elimination and Control steps (also known as the Hazard Reduction Precedence Sequence). These steps are: 1. Eliminate risk through design. 2. Substitute less risky materials for more hazardous materials. 3. Install safety devices. 4. Install caution and warning devices. 5. Develop administrative controls (to include special procedures and training.) 6. Provide protective clothing and equipment. When added to the two-dimensional models, the level of control adds a visual representation of the risk associated with the hazardous condition, creating a tall-pole for the least-well-controlled failure while establishing the relative likelihood and severity of all causes and effects for an identified hazard. Computer modeling of the analytical results, using spreadsheets and three-dimensional charting gives a visual confirmation of the relationship between causes and their controls.

Watson, Clifford C.↗

Wave packet motion in harmonic potential and computer visualization

Wave packet motions of a single electron in harmonic potentials or a magnetic field are obtained analytically. The phase of the wave function which depends on both time and space is also presented explicitly. The probability density of the electron changes its width and central position periodically. These results are visualized using computer animation techniques.

Tsuru, Hideo↗

Hypergraph Analytics of Domain Name System Relationships

We report on the use of novel mathematical methods in hypergraph analytice over a large quantity of DNS data. Hypergraphs generalize graphs, as used in network science, to better model complex multiway relations in cyber data. Specifically, casting DNS data from Georgia Tech's ActiveDNS repository as hypergraphs allows us to fully represent the interactions between {\em collections} of domains and IP addresses. To facilitate large-scale analytics, we fielded an analytical pipeline of two capabilities. HyperNetX (HNX) is a Python package for the exploration and visualization of hypergraphs, acting as a frontend. For the backend, the Chapel HyperGraph Library (CHGL) is a library for high performance hypergraph analytics written in the exascale programming language Chapel. CHGL was used to process gigascale DNS data, performing compute-intensive calculations for data reduction and segmentation. Identified portions are then sent to HNX for both exploratory analysis and knowledge discovery targeting known tactics, techniques, and procedures.

Joslyn, Cliff A.↗

A quantitative and holistic circular economy assessment framework at the micro level

Circular Economy (CE) aims to solve resource, waste, and emission challenges by creating a production-to-consumption supply chain that is restorative and environmentally benign. A variety of metrics has been developed with the focus mainly on the macro and meso levels. This work introduces a micro level CE assessment framework that provides i) a set of indicators and metrics with sector-specific dimensions, ii) quantitative and holistic CE overall and category-based metrics, iii) media for data visualization and analysis of CE indicators, and iv) an analytical tool to assess multi-national businesses and the multi-scale and interconnected CE supply chains. Using this quantitative tool, companies are able to track their transition towards CE, conduct temporal analysis, and benchmark their performance against their peers and industry’s standards. The applicability and the capabilities of the developed CE assessment framework is demonstrated through three case studies, with the results demonstrating a clear trend towards circularity.

42 ENGINEERING↗

National Cancer Institute Think-Tank Meeting Report on Proteomic Cartography and Biomarkers at the Single-Cell Level: Interrogation of Premalignant Lesions

A Think-Tank Meeting was convened by the National Cancer Institute (NCI) to solicit experts’ opinion on the development and application of multi-omic single-cell analyses, and especially single-cell proteomics, to improve the development of a new generation of biomarkers for cancer risk, early detection, diagnosis, prognosis as well as to discuss the discovery of new targets for prevention and therapy. It is anticipated that such markers and targets will be based on cellular, subcellular, molecular and functional aberrations within the lesion and within individual cells. Additionally, single-cell proteomic data will be essential for the establishment of new tools that with searchable and scalable features that include spatial and temporal cartographies of premalignant and malignant lesions. Challenges and potential solutions that were discussed included: • The best way/s to analyze single-cells from fresh and preserved tissue • Detection and analysis of secreted molecules and from single cells, especially from a tissue slice • Detection of new, previously undocumented cell type/s in the premalignant and early stage cancer tissue microenvironment • Multi-omic integration of data to support and inform proteomic measurements • Subcellular organelles – identifying abnormal structure, function, distribution and location within individual premalignant and malignant cells • How to improve the dynamic range of single-cell proteomic measurements for discovery of differentially expressed proteins and their post translational modifications (PTM) • The depth of coverage measured concurrently using single-cell techniques • Quantitation - absolute or semiquantitative? • Single methodology or multiplexed combinations? • Application of analytical methods for identification of biologically significant subsets • Data visualization of N-dimensional datasets • How to construct intercellular signaling networks in individual cells within premalignant tumor microenvironments (TME) • Associations between intrinsic cellular processes and extrinsic stimuli • How to predict cellular responses to stress inducing stimuli • Identification of new markers for prediction of progression from precursor, benign and localized lesions to invasive cancer, based on spatial and temporal changes within individual cells • Identification of new targets for immunoprevention or immunotherapy – identification of neoantigens and surfactome of individual cells within a lesion

59 BASIC BIOLOGICAL SCIENCES↗

Effects of film injection angle on turbine vane cooling

Film ejection from discrete holes in the suction surface of a turbine vane was studied for hole axes (1) slanted 30 deg to the surface in the streamwise direction and (2) slanted 30 deg to the surface and 45 deg from the streamwise direction toward the hub. The holes were near the throat area in a five-row staggered array with 8-diameter spacing. Mass flux ratios were as high as 1.2. The data were obtained in an annular sector cascade at conditions where both the ratio of the boundary layer momentum thickness-to-hole diameter and the momentum thickness Reynolds number were typical of an advanced turbofan engine at both takeoff and cruise. Wall temperatures were measured downstream of each of the rows of holes. Results of this study are expressed as a comparison of cooling effectiveness between the in-line angle injection and the compound-angle injection as a function of mass flux ratio. These heat transfer results are also compared with the results of a referenced flow visualization study. Also included is a closed-form analytical solution for temperature within the film cooled wall.

Gauntner, J. W.↗

Cloud Giovanni: Reining in Costs and Improving Performance with Analytical Data Stores Using Scalable Serverless Architecture

Giovanni is the Geospatial Interactive Online Visualization ANd aNalysis Infrastructure developed at NASA GES DISC which provides a simple and intuitive way to visualize, analyze, and access vast amounts of Earth science data. It receives large number of user requests each day for a variety of analysis and visualization services, which leads to the big data challenge of serving gradually increasing large data volumes with diverse statistical algorithms. We hereby propose a multi-dimensional accumulation method which provides fast and cost-efficient cloud analysis for diverse services including both area averaging and time averaging. This method involves the weighted volume integration over multiple variable dimensions (time and space), and is implemented in AWS using Athena providing serverless and highly scalable data analysis. Compared to the standard method, this approach dramatically reduced the computational time by order of magnitude with a minimal AWS cost incurred. For example, for a benchmark of 10-year area averaging over the 1x1 degree daily variable, the computational time was reduced from minutes to seconds, and the Athena cost is only $5 for 100,000 requests.

Zhang, Hailiang↗

Celestial Mapping System

Celestial Mapping System (CMS) is a software platform developed by Dr. Agrawal’s team to generate virtual 3D globes for celestial bodies. Various layers are built on top of the virtual globe to provide visualization for high-resolution imagery, enable precise measurements, build analytical capabilities and broad range of functionalities to assist planetary scientists and mission planners. In her June 14th presentation, Dr. Agrawal will showcase the user interactive software platform to virtually travel the lunar terrain, place rovers and instruments on the surface of the moon and perform measurements of various geological features including permanently shadowed regions. Her team’s future goals include building interactive 3D globes for other planetary bodies such as Venus, Mars, and Titan in the solar system.

GIS system↗