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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Integrating Multi-agency Data Products in a Cloud-based Platform for Streamlined Discovery, Visualization, and Use

Earth science data users almost always have an interest in utilizing geospatial data from multiple agencies. As computing capability and cloud-based infrastructures accelerate the pace at which scientific research can be done, there is a growing need to enable search, discovery, and use of multi-agency geospatial observations relevant for a common use case - without undergoing the search and discovery process in a less efficient, disparate path with each agency. NASA’s Earth Observing System Data and Information System (EOSDIS) and NOAA’s National Environmental Satellite, Data and Information Service (NESDIS) both support a wide range of Earth science disciplines’ research, operations, and applications activities. Presently, however, there are few examples of data discovery frameworks supporting an inquiry of both NASA’s and NOAA’s extensive archives of Earth observations that are equally suitable for a particular science scenario, regardless of the agency that “owns” the data. NASA and NOAA are collaborating on a data expedition platform for exploring fire weather using data products from both agencies. Users will be able to search, discover, and visualize NASA and NOAA products in one interface. Each agency will curate metadata for its respective datasets, providing for a rich search experience. The collaboration will pilot a shared search interface into these metadata datastores. Data products will be stored in the cloud in cloud-optimized format(s). These formats will allow for optimized data access and visualization to support the “data expedition”. Avenues for further development and application of this cloud-based, multi-agency data provisioning platform will also be discussed.

cloud-based technology↗
DOE OSTI2024

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enhancing Discoverability and Management of Atmospheric Data at Scale: Solutions from the ARM Data Center

The Atmospheric Radiation Measurement (ARM) is a multi-laboratory and multi-institutional U.S. Department of Energy (DOE) Office of Science National User Facility. The ARM Data Center (ADC), located at Oak Ridge National Laboratory, collects, archives, and shares vast atmospheric data crucial for climate research. The ADC manages over 7 PB of data from 460 instruments worldwide, processing it into more than 11,000 diverse data products using the Network Common Data Form (NetCDF) for machine-independent accessibility. The primary challenge addressed in this paper is the efficient management and distribution of vast and diverse datasets essential for the climate research community, enhancing accessibility through advanced tools like Data Discovery. The ADC has developed advanced infrastructure and software architecture to handle the continuous influx of heterogeneous data to enhance data discoverability, resulting in increased scientific collaboration. In 2023, users from over 34 countries downloaded and utilized ARM data, resulting in 1,455 publications. The ADC’s efforts have significantly improved the discoverability and usability of atmospheric data, fostering extensive scientific research and collaboration. This paper details the solutions implemented by the ADC team for efficient data discovery and distribution, and it demonstrates ARM’s capability of staging processed data for scientific analysis.

Shah, Chirag [ORNL] (ORCID:0000000203145737)↗
DOE OSTI2025

Deep Koopman operators for causal discovery

Causal discovery aims to identify cause-effect mechanisms for better scientific understanding, explainable decision-making, and more accurate modeling. Standard statistical frameworks, such as Granger causality, lack the ability to quantify causal relationships in nonlinear dynamics due to the presence of complex feedback mechanisms, timescale mixing, and nonstationarity. Thus, applying these methods to study causal dynamics in real-world systems, such as the Earth, is a major challenge. Addressing this shortcoming, we leverage deep learning and a Koopman operator-theoretic formalism to present a class of causal discovery algorithms. Kausal uses deep Koopman operator methods to approximate nonlinear dynamics in a linearized vector space in which traditional causal inference methods such as Granger causality can be more easily applied. Our idealized experiments demonstrate Kausal’s superior ability in discovering and characterizing causal signals compared to existing deep learning and non-deep learning state-of-the-art approaches. Finally, the successful identification of major El Niño and La Niña events in observations showcases Kausal’s skill to handle real-world applications.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Improve Data Mining and Knowledge Discovery Through the Use of MatLab

Data mining is widely used to mine business, engineering, and scientific data. Data mining uses pattern based queries, searches, or other analyses of one or more electronic databases/datasets in order to discover or locate a predictive pattern or anomaly indicative of system failure, criminal or terrorist activity, etc. There are various algorithms, techniques and methods used to mine data; including neural networks, genetic algorithms, decision trees, nearest neighbor method, rule induction association analysis, slice and dice, segmentation, and clustering. These algorithms, techniques and methods used to detect patterns in a dataset, have been used in the development of numerous open source and commercially available products and technology for data mining. Data mining is best realized when latent information in a large quantity of data stored is discovered. No one technique solves all data mining problems; challenges are to select algorithms or methods appropriate to strengthen data/text mining and trending within given datasets. In recent years, throughout industry, academia and government agencies, thousands of data systems have been designed and tailored to serve specific engineering and business needs. Many of these systems use databases with relational algebra and structured query language to categorize and retrieve data. In these systems, data analyses are limited and require prior explicit knowledge of metadata and database relations; lacking exploratory data mining and discoveries of latent information. This presentation introduces MatLab(R) (MATrix LABoratory), an engineering and scientific data analyses tool to perform data mining. MatLab was originally intended to perform purely numerical calculations (a glorified calculator). Now, in addition to having hundreds of mathematical functions, it is a programming language with hundreds built in standard functions and numerous available toolboxes. MatLab's ease of data processing, visualization and its enormous availability of built in functionalities and toolboxes make it suitable to perform numerical computations and simulations as well as a data mining tool. Engineers and scientists can take advantage of the readily available functions/toolboxes to gain wider insight in their perspective data mining experiments.

Shaykhian, Gholam Ali↗
NASA NTRS2011

Improve Data Mining and Knowledge Discovery through the use of MatLab

Data mining is widely used to mine business, engineering, and scientific data. Data mining uses pattern based queries, searches, or other analyses of one or more electronic databases/datasets in order to discover or locate a predictive pattern or anomaly indicative of system failure, criminal or terrorist activity, etc. There are various algorithms, techniques and methods used to mine data; including neural networks, genetic algorithms, decision trees, nearest neighbor method, rule induction association analysis, slice and dice, segmentation, and clustering. These algorithms, techniques and methods used to detect patterns in a dataset, have been used in the development of numerous open source and commercially available products and technology for data mining. Data mining is best realized when latent information in a large quantity of data stored is discovered. No one technique solves all data mining problems; challenges are to select algorithms or methods appropriate to strengthen data/text mining and trending within given datasets. In recent years, throughout industry, academia and government agencies, thousands of data systems have been designed and tailored to serve specific engineering and business needs. Many of these systems use databases with relational algebra and structured query language to categorize and retrieve data. In these systems, data analyses are limited and require prior explicit knowledge of metadata and database relations; lacking exploratory data mining and discoveries of latent information. This presentation introduces MatLab(TradeMark)(MATrix LABoratory), an engineering and scientific data analyses tool to perform data mining. MatLab was originally intended to perform purely numerical calculations (a glorified calculator). Now, in addition to having hundreds of mathematical functions, it is a programming language with hundreds built in standard functions and numerous available toolboxes. MatLab's ease of data processing, visualization and its enormous availability of built in functionalities and toolboxes make it suitable to perform numerical computations and simulations as well as a data mining tool. Engineers and scientists can take advantage of the readily available functions/toolboxes to gain wider insight in their perspective data mining experiments.

Shaykahian, Gholan Ali↗
DOE OSTI2020

From smart homes to smart laboratories: connected instruments for materials science

The current focus on artificial intelligence and machine learning in the scientific community has the potential to greatly speed up discovery. In this article, we explore what a “smart facility” would mean for materials science. We propose to capture meta-data at every step of an experiment, including materials synthesis, sample production and characterization, simulation, and the analysis software used to extract information. Although most of this information is captured in various institutional systems and staff logbooks, more insight could be obtained by connecting this information through a system that allows automation. AI-enabled processes built on such a system would have the potential of making experiment planning easier and minimize the time between experiment and publication.

Doucet, Mathieu↗
DOE OSTI2024

Implicit neural representations for experimental steering of advanced experiments

Scattering measurements using electrons, neutrons, or photons are essential for obtaining microscopic insights into materials. However, limited facility availability and high-dimensional scattering data necessitate more efficient experimental steering techniques. Here, we report a machine learning method that guides scattering data collection and facilitates real-time estimation of model parameters, given a reliable forward model to simulate experimental signals. We employ implicit neural representations as efficient surrogates that link model parameters with simulated spectroscopies. This enables a Bayesian optimal experimental design framework to estimate the probability distributions of parameters from high-dimensional scattering data. We demonstrate the proposed method using inelastic neutron scattering with simulated and real experimental data, highlighting the method’s ability to provide real-time parameter estimation with quantified uncertainties and to deliver informed experimental guidance that reduces experimental time while maximizing scientific output. This approach paves the way for accelerated discoveries in condensed matter through scattering measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generating Protein Structures for Pathway Discovery Using Deep Learning

Resolving the intricate details of biological phenomena at the molecular level is fundamentally limited by both length- and time scales that can be probed experimentally. Molecular dynamics (MD) simulations at various scales are powerful tools frequently employed to offer valuable biological insights beyond experimental resolution. However, while it is relatively simple to observe long-lived, stable configurations of, for example, proteins, at the required spatial resolution, simulating the more interesting rare transitions between such states often takes orders of magnitude longer than what is feasible even on the largest supercomputers available today. One common aspect of this challenge is pathway discovery, where the start and end states of a scientific phenomenon are known or can be approximated, but the mechanistic details in between are unknown. Here, we propose a representation-learning-based solution that uses interpolation and extrapolation in an abstract representation space to synthesize potential transition states, which are automatically validated using MD simulations. The new simulations of the synthesized transition states are subsequently incorporated into the representation learning, leading to an iterative framework for targeted path sampling. Our approach is demonstrated by recovering the transition of a RAS-RAF protein domain (CRD) from membrane-free to interacting with the membrane using coarse-grain MD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Data Science and Computation for Rapid and Dynamic Compression Experiment Workflows at Experimental Facilities (Workshop Overview) [Slides]

Motivation for this workshop stems from these items: Compression experiments are important to LANL's core mission. The scientific community is sometimes frustrated at the pace of discovery. Data analytics for other experimental regimes are advancing. Now is the time as facilities are upgraded and coming online. Advances in data analytics and computational resources could push compression experiment discoveries to a new level.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1999

On the Role of Surface Friction in Tropical Intraseasonal Oscillation

The Madden-Julian oscillation (MJO), or the tropical intraseasonal oscillation, has attracted much attention, ever since its discovery in the early seventies for reasons of both scientific understanding and practical forecasts. Among the theoretical interpretations of the MJO, the wave-CISK (conditional instability of the second kind) mechanism is the most popular. The basic idea of the wave-CISK interpretation is that the cooperation between the low-level convergence associated with the eastward moving Kelvin wave and the cumulus convection generates an eastward moving Kelvin-wave-like mode. Later it was recognized that the MJO has an important Rossby-wave-like component. However linear analysis and numerical simulations based on it (even when conditional heating is used) have revealed two problems with the wave-CISK interpretation; i.e., excessive speed and the most preferred scale being zero or grid scale. Chao (1995) presented a discussion of these problems and attributed these problems to the particular type of expression for the cumulus heating used in the linear analyses and numerical studies (i.e., the convective heating is proportional to low-level convergence and a fixed vertical heating profile). It should be pointed out that in the relatively successful simulation of MJO with general circulation models the problem of grid scale being the most preferred scale does not appear and die problem of excessive speed is not as severe as in the linear analysis.

Chao, Winston C.↗
NASA NTRS2009

The Art and Science of Systems Engineering

The National Aeronautics and Space Administration (NASA) was established in 1958, and its Marshall Space Flight Center was founded in 1960, as space-related work was transferred from the Army Ballistic Missile Agency at Redstone Arsenal, where Marshall is located. With this heritage, Marshall contributes almost 50 years of systems engineering experience with human-rated launch vehicles and scientific spacecraft to fulfill NASA's mission exploration and discovery. These complex, highly specialized systems have provided vital platforms for expanding the knowledge base about Earth, the solar system, and cosmos; developing new technologies that also benefit life on Earth; and opening new frontiers for America's strategic space goals. From Mercury and Gemini, to Apollo and the Space Shuttle, Marshall's systems engineering expertise is an unsurpassed foundational competency for NASA and the nation. Current assignments comprise managing Space Shuttle Propulsion systems; developing environmental control and life support systems and coordinating science operations on the International Space Station; and a number of exploration-related responsibilities. These include managing and performing science missions, such as the Lunar Crater Observation and Sensing Satellite and the Lunar Reconnaissance Orbiter slated to launch for the Moon in April 2009, to developing the Ares I crew launch vehicle upper stage and integrating the vehicle stack in house, as well as designing the Ares V cargo launch vehicle and contributing to the development of the Altair Lunar Lander and an International Lunar Network with communications nodes and other infrastructure.

Singer, Christopher E.↗
NASA NTRS2012

Hubble Space Telescope - Scientific, Technological and Social Contributions to the Public Discourse on Science

The Hubble Space Telescope has unified the world with a sense of awe and wonder for 2 I years and is currently more scientifically powerful than ever. I will present highlights of discoveries made with the Hubble Space Telescope, including details of planetary weather, star formation, extra-solar planets, colliding galaxies, and a universe expanding with the acceleration of dark energy. I will also present the unique technical challenges and triumphs of this phenomenal observatory, and discuss how our discoveries in the cosmos affect our sense of human unity, significance, and wonder.

Wiseman, Jennifer↗
NASA NTRS2020

Accelerating Space Life Sciences: Successes and Challenges of Biospecimen and Data Sharing

NASA's current human space flight research is directed towards enabling human space exploration beyond Low Earth Orbit (LEO). To that end, NASA Space Flight Payload Projects; Rodent Research, Cell Science, and Microbial Labs, flown on the International Space Station (ISS), benefit the global life sciences and commercial space communities. Verified data sets, science results, peer-reviewed publications, and returned biospecimens, collected and analyzed for flight and ground investigations, are all part of the knowledge base collected by NASA's Human Exploration and Operations Mission Directorate's Space Life and Physical Sciences Research and Applications (SLPSRA) Division, specifically the Human Research and Space Biology Programs. These data and biospecimens are made available through the public Life Sciences Data Archive (LSDA) website to promote basic discovery, pre-clinical and clinical science.The NASA Institutional Scientific Collection (ISC), stores flight and ground biospecimens from Space Shuttle and ISS programs. These specimens are curated and managed by the Ames Life Sciences Data Archive (ALSDA), an internal node of NASA's LSDA. The ISC stores over 30,000 specimens from experiments dating from 1984 to present. Currently available specimens include tissues from the circulatory, digestive, endocrine, excretory, integumentary, muscular, neurosensory, reproductive, respiratory and skeletal systems.NASA's biospecimen collection represents a unique and limited resource of unique spaceflight payload and ground control research subjects. These specimens are harvested according to well established SOPs that maintain their quality and integrity. Once the primary scientific objectives have been met, the remaining specimens are made available to provide secondary opportunities for complementary studies or new investigations to broaden research without large expenditures of time or resources. Website: https://lsda.jsc.nasa.gov/

Scott, Ryan T.↗
DOE OSTI2023

Managing Software Provenance to Enhance Reproducibility in Computational Research

Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1997

Pioneer Venus Orbiter Ultraviolet Spectrometer: Operations and Data Analysis

The Ultraviolet Spectrometer investigation on the Pioneer Venus Orbiter mission was extremely successful. The instrument was designed, built and tested at CU/LASP and delivered on time and within budget. The spacecraft and its instruments were required to operate for 243 days in Venus orbit. OUVS operated successfully for a further 13 years with only minor problems. The major scientific results listed above that deal with Venus were all unexpected and significant discoveries. The Comet Halley observations came about because of a favorable alignment of Halley, the Sun, and Venus, and were an important contribution to the international study of this comet. The scientific results of the OUVS investigation are to be found in the 41 papers listed in section 4 below. OUVS data provided material for 6 PhD and one MS dissertations, listed in section 5 below.

Stewart, A. I. F.↗
DOE OSTI2023

Strengthening the US Department of Energy’s Recruitment Pipeline: The DOE/NNSA Predictive Science Academic Alliance Program (PSAAP) Experience

The US Department of Energy (DOE) oversees a system of 17 national laboratories responsible for developing unique scientific capabilities beyond the scope of academic and industrial institutions. These labs strive to keep America at the forefront of discovery and are home to some of the Nation’s best minds and the world’s best scientific and research facilities. Collaborations between national laboratories and academic institutions are critical to develop and recruit talent for the DOE workforce. Academia’s cooperative education model poses challenges for DOE recruitment pipelines centered around traditional internships. This paper discusses a promising DOE recruitment pipeline, the National Nuclear Security Administration’s (NNSA) Predictive Science Academic Alliance Program (PSAAP) initiative. As a part of this, experiences capturing the successes and challenges faced by the University of Utah’s Carbon Capture Multidisciplinary Simulation Center (CCMSC) through their participation in the PSAAP-II initiative are shared. These experiences demonstrate the success of Utah’s PSAAP center as a recruitment pipeline with approximately 43% of CCMSC students going to a national laboratory after graduation. Potential opportunities to strengthen the DOE’s recruitment pipeline are also discussed.

Holmen, John↗
DOE OSTI2024

Self-Driving Laboratories for Chemistry and Materials Science

Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through the automation of experimental workflows, along with autonomous experimental planning, SDLs hold the potential to greatly accelerate research in chemistry and materials discovery. This review provides an in-depth analysis of the state-of-the-art in SDL technology, its applications across various scientific disciplines, and the potential implications for research and industry. This review additionally provides an overview of the enabling technologies for SDLs, including their hardware, software, and integration with laboratory infrastructure. Most importantly, this review explores the diverse range of scientific domains where SDLs have made significant contributions, from drug discovery and materials science to genomics and chemistry. We provide a comprehensive review of existing real-world examples of SDLs, their different levels of automation, and the challenges and limitations associated with each domain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗