Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Data Science”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

Data Science and Machine Learning for Genome Security

This report describes research conducted to use data science and machine learning methods to distinguish targeted genome editing versus natural mutation and sequencer machine noise. Genome editing capabilities have been around for more than 20 years, and the efficiencies of these techniques has improved dramatically in the last 5+ years, notably with the rise of CRISPR-Cas technology. Whether or not a specific genome has been the target of an edit is concern for U.S. national security. The research detailed in this report provides first steps to address this concern. A large amount of data is necessary in our research, thus we invested considerable time collecting and processing it. We use an ensemble of decision tree and deep neural network machine learning methods as well as anomaly detection to detect genome edits given either whole exome or genome DNA reads. The edit detection results we obtained with our algorithms tested against samples held out during training of our methods are significantly better than random guessing, achieving high F1 and recall scores as well as with precision overall.

59 BASIC BIOLOGICAL SCIENCES↗

NSDS Nuclear Science Data Solutions [Poster]

NSDS is the adept coordination of Los Alamos National Laboratory's nuclear science data, including the collection, integration, storage and access. The poster highlights historical milestones.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Revolutionizing Energetic Materials Discovery and Design: The Role of Data Science and Machine Learning

Here this Special Issue of Propellants, Explosives, Pyrotechnics (PEP) is focused on energetic materials discovery and design using Data Science and Machine Learning (DS&ML). The application of DS&ML has proven to be transformative in many areas, where it has been shown to expedite analysis, enable extraction of greater quantities of information from datasets, and guide experiments. However, energetic materials and their applications present unique challenges that often hinder the use of standardized tools and practices. In spite of these challenges, important and compelling advancements are being made toward data-directed research in energetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Data Science for Public Policy: Of the people, for the people, by the people 2.0 ?

In this paper, we explore the role of data science in the public policy lifecycle. We posit policy documents (bills, acts, regulations and directives) as forms of social objects and present a methodology to understand interactions between prior context in professional and personal social networks to a given public policy document release. We employ natural language processing tools along with recent advances in semantic reasoning to formulate document-level proximity metrics which we use to predict the relevance (and impact) of the policy artifacts. These metrics serve as a measure of excitation between people and the public policy initiatives.

semantic reasoning↗

Square Kilometre Array Science Data Challenge 1: analysis and results

ABSTRACT As the largest radio telescope in the world, the Square Kilometre Array (SKA) will lead the next generation of radio astronomy. The feats of engineering required to construct the telescope array will be matched only by the techniques developed to exploit the rich scientific value of the data. To drive forward the development of efficient and accurate analysis methods, we are designing a series of data challenges that will provide the scientific community with high-quality data sets for testing and evaluating new techniques. In this paper, we present a description and results from the first such Science Data Challenge 1 (SDC1). Based on SKA MID continuum simulated observations and covering three frequencies (560, 1400, and 9200 MHz) at three depths (8, 100, and 1000 h), SDC1 asked participants to apply source detection, characterization, and classification methods to simulated data. The challenge opened in 2018 November, with nine teams submitting results by the deadline of 2019 April. In this work, we analyse the results for eight of those teams, showcasing the variety of approaches that can be successfully used to find, characterize, and classify sources in a deep, crowded field. The results also demonstrate the importance of building domain knowledge and expertise on this kind of analysis to obtain the best performance. As high-resolution observations begin revealing the true complexity of the sky, one of the outstanding challenges emerging from this analysis is the ability to deal with highly resolved and complex sources as effectively as the unresolved source population.

Bonaldi, A.↗

Application of Data Science and Engineering

Metal additive manufacturing (AM) processes exhibit significant variability in the quality and properties of components that are produced. This variability has prevented the widespread adoption of AM in industry. The need for more advanced and descriptive process monitoring, part qualification, and process control has led to an increasing number of sensors on machines and subsequent data to analyze. Increasingly, data science principles are being leveraged in each of these domains in order to process this data and better understand the causes of variability and the corresponding quality inconsistencies that occur in additive manufacturing.

Halsey, William↗

In the Mix : A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science

As chemistry expands to more complex and interdisciplinary areas, a new generation of diverse researchers must engage with science and learn effective cross-disciplinary collaboration and communication. To these ends, we designed and implemented In the Mix, a graduate student-led, two-day workshop for undergraduate students promoting collaborative science in the context of energy storage innovations. Here, the interactive workshop was designed for future and emerging researchers to gain hands-on experience with data science, computational chemistry, and electrochemistry techniques that are critical for developing materials for battery technologies. Participants also visited commercial renewable energy facilities to help them connect discovery-based research with industry and broader societal considerations. The workshop content and structure ensured that participants experienced the interrelatedness of the fields and understood the importance of collaborative research to yield scientific advances with real-world applications. An external team evaluated the workshop and participants’ perceptions of their experiences. While our research context was energy storage, the workshop goals and outcomes are applicable to other contexts. Interdisciplinary, experiential workshops are a key avenue to broadening participation in science and research, and the ideas presented here can be readily modified for other scientific contexts and/or incorporated as broader impact activities.

25 ENERGY STORAGE↗

Data Science Enabled Enabled Discovery of Superconductors (Final Progress Report)

This Final Technical Report describes efforts by 4 PIs at the University of Florida (Peter Hirschfeld, Richard Hennig, Greg Stewart and James Hamlin), over the period September 2019-August 2023, to use data science and machine learning techniques to discover new conventional superconductors. The PIs constructed a discovery loop with two theorists and two experimentalists to: develop algorithms to machine learn descriptors correlating strongly with the critical temperature Tc (PI's Peter Hirschfeld, UF Physics and Richard Hennig, UF Materials Science and En), synthesize and measure properties of promising materials, and feed back the knowledge gained into the prediction algorithm. This work was motivated by the theoretical prediction and experimental discovery of high-pressure, high-pressure hydride superconductors, and to find ways to recreate the high critical temperatures in these systems at ambient pressure. Highlights from the grant include: 1) a new equation for Tc in terms of moments of the electron-phonon spectral function, improving on the so-called Allen-Dynes equation (1975); 2) study of the metastable A15 superconductor Nb3Si, formed under explosive compression at ~1000GPa to determine the kinetic barrier to the ground state structure; 3) the development of ultra-fast machine-learned atomic potentials for molecular dynamics, and 4) the discovery of superconductivity at 19K in WB2 arising from metastable defect structures in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

HL-LHC Computing Review Stage 2, Common Software Projects: Data Science Tools for Analysis

This paper was prepared by the HEP Software Foundation (HSF) PyHEP Working Group as input to the second phase of the LHCC review of High-Luminosity LHC (HL-LHC) computing, which took place in November, 2021. It describes the adoption of Python and data science tools in HEP, discusses the likelihood of future scenarios, and recommendations for action by the HEP community.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Using Data Science Tools to Reveal and Understand Subtle Relationships of Inhibitor Structure in Frontal Ring-Opening Metathesis Polymerization

The rate of frontal ring-opening metathesis polymerization (FROMP) using the Grubbs generation II catalyst is impacted by both the concentration and choice of monomers and inhibitors, usually organophosphorus derivatives. Herein we report a data-science-driven workflow to evaluate how these factors impact both the rate of FROMP and how long the formulation of the mixture is stable (pot life). Using this workflow, we built a classification model using a single-node decision tree to determine how a simple phosphine structural descriptor (V bur-near ) can bin long versus short pot life. Additionally, we applied a nonlinear kernel ridge regression model to predict how the inhibitor and selection/concentration of comonomers impact the FROMP rate. Furthermore, the analysis provides selection criteria for material network structures that span from highly cross-linked thermosets to non-cross-linked thermoplastics as well as degradable and nondegradable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A General Materials Data Science Framework for Quantitative 2D Analysis of Particle Growth from Image Sequences

Abstract Phase transformations are a challenging problem in materials science, which lead to changes in properties and may impact performance of material systems in various applications. We introduce a general framework for the analysis of particle growth kinetics by utilizing concepts from machine learning and graph theory. As a model system, we use image sequences of atomic force microscopy showing the crystallization of an amorphous fluoroelastomer film. To identify crystalline particles in an amorphous matrix and track the temporal evolution of the particle dispersion, we have developed quantitative methods of 2D analysis. 700 image sequences were analyzed using a neural network architecture, achieving 0.97 pixel-wise classification accuracy as a measure of the correctly classified pixels. The growth kinetics of isolated and impinged particles were tracked throughout time using these image sequences. The relationship between image sequences and spatiotemporal graph representations was explored to identify the proximity of crystallites from each other. The framework enables the analysis of all image sequences without the requirement of sampling for specific particles or timesteps for various materials systems.

36 MATERIALS SCIENCE↗

Tessera: Open source software for accelerated data science

Extracting useful, actionable information from data can be a formidable challenge for the safeguards, nonproliferation, and arms control verification communities. Data scientists are often on the “front-lines” of making sense of complex and large datasets. They require flexible tools that make it easy to rapidly reformat large datasets, interactively explore and visualize data, develop statistical algorithms, and validate their approaches—and they need to perform these activities with minimal lines of code. Existing commercial software solutions often lack extensibility and the flexibility required to address the nuances of the demanding and dynamic environments where data scientists work. To address this need, Pacific Northwest National Laboratory developed Tessera, an open source software suite designed to enable data scientists to interactively perform their craft at the terabyte scale. Tessera automatically manages the complicated tasks of distributed storage and computation, empowering data scientists to do what they do best: tackling critical research and mission objectives by deriving insight from data. We illustrate the use of Tessera with an example analysis of computer network data.

Sego, Landon H.↗

Immersive Visualization for Materials Science Data Analysis using the Oculus Rift

In this paper, we propose strategies and objectives for immersive data visualization with applications in materials science using the Oculus Rift virtual reality headset. We provide background on currently available analysis tools for neutron scattering data and other large-scale materials science projects. In the context of the current challenges facing scientists, we discuss immersive virtual reality visualization as a potentially powerful solution. We introduce a prototype immersive visual- ization system, developed in conjunction with materials scientists at the Spallation Neutron Source, which we have used to explore large crystal structures and neutron scattering data. Finally, we offer our perspective on the greatest challenges that must be addressed to build effective and intuitive virtual reality analysis tools that will be useful for scientists in a wide range of fields.

analytics↗

Immersive visualization for materials science data analysis using the Oculus Rift

In this paper, we propose strategies and objectives for immersive data visualization with applications in materials science using the Oculus Rift virtual reality headset. We provide background on currently available analysis tools for neutron scattering data and other large-scale materials science projects. In the context of the current challenges facing scientists, we discuss immersive virtual reality visualization as a potentially powerful solution. We introduce a prototype immersive visualization system, developed in conjunction with materials scientists at the Spallation Neutron Source, which we have used to explore large crystal structures and neutron scattering data. Finally, we offer our perspective on the greatest challenges that must be addressed to build effective and intuitive virtual reality analysis tools that will be useful for scientists in a wide range of fields.

Drouhard, Margaret↗

Towards an Open (Data) Science Analytics-Hub for Reproducible Multi-Model Climate Analysis at Scale

Open Science is key to future scientific research and promotes a deep transformation in the whole scientific research process encouraging the adoption of transparent and collaborative scientific approaches aimed at knowledge sharing. Open Science is increasingly gaining attention in the current and future research agenda worldwide. To effectively address Open Science goals, besides Open Access to results and data, it is also paramount to provide tools or environments to support the whole research process, in particular the design, execution and sharing of transparent and reproducible experiments, including data provenance (or lineage) tracking. This work introduces the Climate Analytics-Hub, a new component on top of the Earth System Grid Federation (ESGF), which joins big data approaches and parallel computing paradigms to provide an Open Science environment for reproducible multi-model climate change data analytics experiments at scale. An operational implementation has been set up at the SuperComputing Centre of the Euro- Mediterranean Center on Climate Change, with the main goal of becoming a reference Open Science hub in the climate community regarding the multi-model analysis based on the Coupled Model Intercomparison Project (CMIP).

analytics-hub↗