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Data Quality Challenges for Analysis Ready Data (ARD)

Data quality plays a critical role in research and applications. The Earth Science Information Partners (ESIP) Information Quality Cluster (IQC) defines four aspects of information quality: Science, Product, Stewardship, and Services. The ESIP IQC has become internationally recognized as an authoritative and responsive resource of information and guidance to data producers and distributors on how to implement data quality standards and best practices for their science data systems, datasets, and data/metadata dissemination services. In recent years, cloud computing environments have provided scale-up capabilities such as data archives and services, enabling interdisciplinary science and applications. More value-added products are expected from data service providers, including Analysis Ready Data (ARD). ARD refers to data that has been preprocessed into a form that allows immediate analysis by the end user, processed to a minimum set of requirements and provides interoperability over time and across multiple datasets. Once a dataset has been developed from its original form to produce ARD, what quality characteristics should the derived dataset or ARD possess? Also, is it safe to assume that the quality of the ARD is consistent with the quality of the source data, or are there special attributes to an ARD that would warrant a secondary, independent quality assessment? What provenance (also called “data lineage”) information needs to be included in ARD? It is important to answer these questions, especially given the ease of use of ARD, and the consequent temptation by users to trust ARD without understanding the limitations or possible variations in quality compared to the source data. In this presentation, we will discuss data quality challenges for ARD products and services and introduce IQC for participation.

data quality↗

Data Summarization and Inference at Scale

This is the final report for the DOE ASCR grant SC-0022260, Data Summarization and Inference at Scale, PI: Alex Pothen, Purdue University. The goal of the project was to solve data-intensive and compute-intensive problems in the physical sciences, engineering, information science, data science, etc. by designing and implementing new algorithms that could work with a subset of the data. The four subgoals were: (a) The solution of problems where the data is too large to be stored in the memory of a computer. In this streaming model of computation, the data arrives as a stream of elements to the computer, each element is processed as it arrives, and a decision is made to discard the data or to store it; only a small subset of the data proportional to the size of the output solution is stored, and when all the data has been streamed, a solution to the problem is computed from the stored subset. (b) The use of machine learning methods to compute solutions to data-intensive problems. The use of GPUs is critical to obtain high performance on machine learning tasks, but their memory sizes are smaller relative to that of CPUs. For large-scale problems, the data is sampled many times, and small samples are used with repetition, for robustness, to compute solutions to inference tasks. This sampling reduces the memory required to solve the problem, but attention is needed to avoid slow convergence to the solutions, and reduced accuracy of inference. We propose submodular optimization, Large Language Models, and physics-informed neural networks to enable GPU computations here. (c) Modeling and visualization of high-dimensional data using interpretable features. Clinical proteomic data sets from immunology for the detection of cancer and other diseases are temporal and high-dimensional, and algorithms for visualizing these data sets using clinically interpretable features are lacking. We propose methods that compute distances based on the optimal transportation problem and graph edit distances to address this problem. We also propose the use of optimal transport-based distances, spatial statistics, and network structure to classify image data sets, We apply these algorithms to electron micrographs of the peripheral nervous system in the digestive tract. (d) The design of data-intensive algorithms on emerging architectures, specifically, noisy, intermediate-scale quantum (NISQ) devices. Quantum computers offer the possibility of exploring large solution spaces due to the principle of superposition, but current quantum computers are limited by few qubits, short coherence times due to noise, poor interconections among the qubits, etc. We propose the use of the divide and conquer paradigm to solve large-scale problems, wherein collections of small subproblems are solved on the quantum devices, and the solutions to the subproblems are integrated into a solution for the original problem on a classical computer.

97 MATHEMATICS AND COMPUTING↗

The Multispectral Imaging Science Working Group. Volume 1: Executive summary

Results of the deliberations of the six multispectral imaging science working groups (Botany, Geography, Geology, Hydrology, Imaging Science and Information Science) are summarized. Consideration was given to documenting the current state of knowledge in terrestrial remote sensing without the constraints of preconceived concepts such as possible band widths, number of bands, and radiometric or spatial resolutions of present or future systems. The findings of each working group included a discussion of desired capabilities and critical developmental issues.

Cox, S. C.↗

Northwest Regional Climate Assessment

Objectives are to establish a continuing, inclusive National process that: 1) synthesizes relevant science and information 2) increases understanding of what is known & not known 3) identifies information needs related to preparing for climate variability and change, and reducing climate impacts and vulnerability 4) evaluates progress of adaptation & mitigation activities 5) informs science priorities 6) builds assessment capacity in regions and sectors 7) builds understanding & skilled use of findings

Lipschultz, Fred↗

Impact Report: Quantum Systems Accelerator

The Quantum Systems Accelerator (QSA) is a U.S. National Quantum Information Science Research Center established in August 2020 and funded by the Department of Energy (DOE) Office of Science. QSA is composed of 15 partner institutions— universities and national laboratories—bringing together pioneers of many of today’s unique quantum information science (QIS) and engineering capabilities. Led by Lawrence Berkeley National Laboratory (Berkeley Lab), with Sandia National Laboratories (Sandia Labs) as the lead partner, 250+ QSA researchers are catalyzing U.S. leadership in a fast-growing field that seeks solutions to the Nation’s and the world’s most pressing problems by harnessing the laws of quantum mechanics.

97 MATHEMATICS AND COMPUTING↗

Applications of ISES for the atmospheric sciences

The proposed Information Sciences Experiment System (ISES) will offer the opportunity for real-time access to measurements acquired aboard the Earth Observation System (Eos) satellite. These measurements can then be transmitted to remotely located ground based stations. The application of such measurements to issues related to atmospheric science which was presented to a workshop convened to review possible application of the ISES in earth sciences is summarized. The proposed protocol for Eos instruments requires that measurement results be available in a central data archive within 72 hours of acquiring data. Such a turnaround of raw satellite data to the final product will clearly enhance the timeliness of the results. Compared to the time that results from many current satellite programs, the 72 hour turnaround may be considered real time. Examples are discussed showing how real-time measurements from one or more of the proposed Eos instruments could have been applied to the study of certain issues important to global atmospheric chemistry. Each of the examples discussed is based upon a field mission conducted during the past five years. Each of these examples will emphasize how real-time data could have been used to alter the course of a field experiment, thereby enhancing the scientific output. For the examples, brief overviews of the scientific rationale and objectives, the region of operation, the measurements aboard the aircraft, and finally how one or more of the proposed Eos instruments could have provided data to enhance the productivity of the mission are discussed.

Hoell, James M., Jr.↗

S5: Information Technology for Science Missions

NASA Missions and Programs create a wealth of science data and information that are essential to understanding our earth, our solar system and the universe. Advancements in information technology will allow many people within and beyond the Agency to more effectively analyze and apply these data and information to create knowledge. The desired end result is to see that NASA data and science information are used to generate the maximum possible impact to the nation: to advance scientific knowledge and technological capabilities, to inspire and motivate the nation's students and teachers, and to engage and educate the public.

SBIR↗

A Visual Understanding of Circular Dichroism Spectroscopy

Mapping chemical and structural properties to electronic and magnetic responses is critical to many applications such as quantum information science, where the precise storage and transmission of unique information is paramount. Specifically, constructing molecules and materials that provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light, making them attractive for quantum information science and other applications related to sensing, polarized photodetectors, and spintronics. Predicting a molecular design, a priori, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of the electronic chiroptical response by decomposing the rotary strength into its constituent components. Here, we make use of the intuitive electronic oscillator framework to develop classical intuition regarding the rotary strength and its constituents. We explore three model chemical systems that exhibit local and global chirality. Our analysis reveals that local chirality necessarily exhibits competition between the local chiral center and chirality induced in other fragments of the molecule, resulting in both unexpected nonmonotonic trends and sign flips in chemically adjacent geometries. Furthermore, we can visually distinguish between local and global chirality via examination of the transition chiral tensor. Interestingly, we make strong connections to ferromagnetic and antiferromagnetic spin systems in that chiroptically inactive transitions exhibit antiferromagnetic-like alternating orbital patterns while active transitions show domain formation in an ferromagnetic-like alignment that produces a net chiroptical response.

36 MATERIALS SCIENCE↗

Overview of Space Science and Information Research Opportunities at NASA

It is not possible to review all the opportunities that NASA provides to support the Space Science Enterprise, in the short amount of time allotted for this presentation. Therefore, only a few key programs will be discussed. The programs that I will discuss will concentrate on research opportunities for faculty, graduate and postdoctoral candidates in Space Science research and information technologies at NASA. One of the most important programs for research opportunities is the NASA Research Announcement or NRA. NASA Headquarters issues NRA's on a regular basis and these cover space science and computer science activities relating to NASA missions and programs. In the Space Sciences, the most important NRA is called the "Research Opportunities in Space Science or the ROSS NRA. The ROSS NRA is composed of multiple announcements in the areas of structure and evolution of the Universe, Solar System exploration, Sun-Earth connections, and applied information systems. Another important opportunity is the Graduate Student Research Program (GSRP). The GSRP is designed to cultivate research ties between a NASA Center and the academic community through the award of fellowships to promising students in science and engineering. This program is unique since it matches the student's area of research interest with existing work being carried out at NASA. This program is for U.S. citizens who are full-time graduate students. Students who are successful have made the match between their research and the NASA employee who will act as their NASA Advisor/ Mentor. In this program, the student's research is primarily accomplished under the supervision of his faculty advisor with periodic or frequent interactions with the NASA Mentor. These interactions typically involve travel to the sponsoring NASA Center on a regular basis. The one-year fellowships are renewable for up to three years and over $20,000 per year. These and other important opportunities will be discussed.

Green, James L.↗

University participation via UNIDATA, part 1

The UNIDATA Project is a cooperative university project, operated by the University Corporation for Atmospheric Research (UCAR) with National Science Foundation (NSF) funding, aimed at providing interactive communication and computations to the university community in the atmospheric and oceanic sciences. The initial focus has been on providing access to data for weather analysis and prediction. However, UNIDATA is in the process of expanding and possibly providing access to the Pilot Climate Data System (PCDS) through the UNIDATA system in an effort to develop prototypes for an Earth science information system. The notion of an Earth science information system evolved from discussions within NASA and several advisory committees in anticipation of receiving data from the many Earth observing instruments on the space station complex (Earth Observing System).

Dutton, J.↗

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗

A Roadmap for Quantum Interconnects

Created by Q-NEXT, a U.S. Department of Energy (DOE) National Quantum Information Science Research Center, this document is a roadmap for quantum interconnects research and its impact for quantum information science and technology. It is the outcome of the collective work of a large team of Q-NEXT members and participants from academia, industry and DOE national laboratories. The roadmap addresses the role of quantum interconnects in three emerging areas of quantum information: computing, communication and sensing. It reviews the materials, components and systems used for these purposes; summarizes relevant scientific questions and issues; and addresses the most pressing research needs. The document then distills these considerations into recommendations for strategic science and technology research imperatives for the next decade. In addition to informing Q-NEXT’s internal activities, the roadmap has also been created with a broader objective of developing a guide for key issues and research needed over the next decade for the worldwide scientific and engineering community interested in quantum information.

42 ENGINEERING↗

Computational tools for the simulation and analysis of spin-polarized EPR spectra

The EPR spectra of paramagnetic species induced by photoexcitation typically exhibit enhanced absorptive and emissive features resulting from sublevel populations that differ from thermal equilibrium. The populations and the resulting spin polarization of the spectra are dictated by the selectivity of the photophysical process generating the observed state. Simulation of the spin-polarized EPR spectra is crucial in the characterization of both the dynamics of formation of the photoexcited state as well as its electronic and structural properties. EasySpin, the simulation toolbox for EPR spectroscopy, now includes extended support for the simulation of the EPR spectra of spin-polarized states of arbitrary spin multiplicity and formed by a variety of different mechanisms, including photoexcited triplet states populated by intersystem crossing, charge recombination or spin polarization transfer, spin-correlated radical pairs created by photoinduced electron transfer, triplet pairs formed by singlet fission and multiplet states arising from photoexcitation in systems containing chromophores and stable radicals. In this paper, we highlight EasySpin’s capabilities for the simulation of spin-polarized EPR spectra on the basis of illustrative examples from the literature in a variety of fields ranging across chemistry, biology, material science and quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Strategies for Superconducting Transmon Qubits with Millisecond T$_1$ Relaxation Time

Significant strides have been made in extending qubit lifetimes by mitigating lossy materials at various surfaces and interfaces of superconducting transmon qubits. We have recently demonstrated a five-fold improvement of T$_1$ energy relaxation time by encapsulating the Nb surface to prevent native oxide formation. To further extend qubit coherence to millisecond timescales and beyond, we are actively exploring novel strategies. Such strategies include substrate preparation, alternative materials as low loss platforms, novel non-oxide forming low loss capping layers, optimized qubit designs & qubit packaging, and optimized Josephson junction materials, processing, and design. Qubit relaxation time T$_1$ measurements will be reported with best T$_1$’s in excess of a millisecond. This material is based upon work supported by the U.S. Department of Energy, Office of Science, National Quantum Information Science Research Centers, Superconducting Quantum Materials and Systems Center (SQMS) under contract number DE-AC02-07CH11359.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The Deep Space Network: An instrument for radio science research

Doppler and ranging data routinely generated at the Deep Space Stations of the California Institute of Technology-Jet Propulsion Laboratory Deep Space Network serve as an excellent source of radio science information. Important radio science experiments based on Deep Space Network generated radio metric data have included confirmation of Einstein's Theory of Relativity, measurement of the masses and gravitational harmonics of the planets out to Saturn, and measurement of electron density distribution and turbulence in the solar corona. In response to an increased level of radio science requirements, the Deep Space Network chose in 1976 to implement a new radio science system, which was completed in late 1978. Key features include (1) highly phase stable open loop receivers, (2) reduction of recorded data bandwidth through use of programmed local oscillators, and (3) real time digitization and recording on computer compatible tape.

Renzetti, N. A.↗

NASA Tech Briefs, November 1999

Topics covered include: Computer-Aided Design and Engineering; Electronic Components and Circuits; Electronic Systems; Materials; Computer Programs; Mechanics; Machinery/Automation; Physical Sciences; Mathematics and Information Sciences; Books and Reports.

Source record↗

Exposing the Strategies that Can Reduce the Obstacles: Improving the Science User Experience

It is now well established that pursuing generic solutions to what seem are common problems in Earth science data access and use can often lead to disappointing results for both system developers and the intended users. This presentation focuses on real-world experience of managing a large and complex data system, NASAs Earth Science Data and Information Science System (EOSDIS), whose mission is to serve both broad user communities and those in smaller niche applications of Earth science data and services. In the talk, we focus on our experiences with known data user obstacles characterizing EOSDIS approaches, including various technological techniques, for engaging and bolstering, where possible, user experiences with EOSDIS. For improving how existing and prospective users discover and access NASA data from EOSDIS we introduce our cross-archive tool: Earthdata Search. This new search and order tool further empowers users to quickly access data sets using clever and intuitive features. The Worldview data visualization tool is also discussed highlighting how many users are now performing extensive data exploration without necessarily downloading data. Also, we explore our EOSDIS data discovery and access webinars, data recipes and short tutorials, targeted technical and data publications, user profiles and social media as additional tools and methods used for improving our outreach and communications to a diverse user community. These efforts have paid substantial dividends for our user communities by allowing us to target discipline specific community needs. The desired take-away from this presentation will be an improved understanding of how EOSDIS has approached, and in several instances achieved, removing or lowering the barriers to data access and use. As we look ahead to more complex Earth science missions, EOSDIS will continue to focus on our user communities, both broad and specialized, so that our overall data system can continue to serve the needs of science and applications users.

communications↗