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Dial

A key step in almost all scientific endeavors is answering the question: Given this data I already collected, what new data do I expect will yield the most useful information toward my scientific objective? The area of (sequential) experimental design has long been investigating answers to this question, but in recent years techniques from the machine learning subfield of active learning are increasingly applied. Researchers need a simple software tool for active learning applied to experimental design that can easily integrate into their existing workflows. This computer code, Dial, provides a microservice in ORNL's INTERSECT ecosystem for active learning applied to experimental design. By being part of the INTERSECT ecosystem, Dial is simple to integrate into any INTERSECT-based workflow. Dial provides multiple backend options, where a backend is an implementation of a specific active learning method. Users can select the backend that performs best for their application. Developers can also add new backends as needed. At its core, Dial receives a set of pre-existing measurements and input parameter bounds and then recommends one or more new sets of parameters to measure. Dial also includes interfaces to other microservices in the INTERSECT ecosystem so that it can be incorporated into INTERSECT campaigns. Dial provides a simple, yet powerful interface to convert automated INTERSECT workflows into autonomous workflows that adapt based on the results that are obtained. A shared microservice for active learning prevents duplicated effort by each application team implementing its own adaptive design of experiments tool.

Drane, Lance [Oak Ridge National Laboratory (ORNL)↗

Concept Verification Test - Evaluation of Spacelab/Payload operation concepts

The Concept Verification Test (CVT) procedure is used to study Spacelab operational concepts by conducting mission simulations in a General Purpose Laboratory (GPL) which represents a possible design of Spacelab. In conjunction with the laboratory a Mission Development Simulator, a Data Management System Simulator, a Spacelab Simulator, and Shuttle Interface Simulator have been designed. (The Spacelab Simulator is more functionally and physically representative of the Spacelab than the GPL.) Four simulations of Spacelab mission experimentation were performed, two involving several scientific disciplines, one involving life sciences, and the last involving material sciences. The purpose of the CVT project is to support the pre-design and development of payload carriers and payloads, and to coordinate hardware, software, and operational concepts of different developers and users.

Mcbrayer, R. O.↗

A modeling analysis program for the JPL Table Mountain Io sodium cloud data

The necessary personnel software base was established to accomplish the data processing requirements for this project. Conversion of software required in reformatting the raw Io sodium cloud data was completed and data processing activities were initiated. Slit spectra data acquired by the JPL Table Mountain Io sodium cloud observing program were reviewed and their scientific value assessed. The lifetime description for sodium atoms in the Io sodium cloud model was improved by incorporating the most recently available temperatures and densities for ions and electrons in the plasma torus.

Smyth, W. H.↗

Performance of the engineering analysis and data system 2 common file system

The Engineering Analysis and Data System (EADS) was used from April 1986 to July 1993 to support large scale scientific and engineering computation (e.g. computational fluid dynamics) at Marshall Space Flight Center. The need for an updated system resulted in a RFP in June 1991, after which a contract was awarded to Cray Grumman. EADS II was installed in February 1993, and by July 1993 most users were migrated. EADS II is a network of heterogeneous computer systems supporting scientific and engineering applications. The Common File System (CFS) is a key component of this system. The CFS provides a seamless, integrated environment to the users of EADS II including both disk and tape storage. UniTree software is used to implement this hierarchical storage management system. The performance of the CFS suffered during the early months of the production system. Several of the performance problems were traced to software bugs which have been corrected. Other problems were associated with hardware. However, the use of NFS in UniTree UCFM software limits the performance of the system. The performance issues related to the CFS have led to a need to develop a greater understanding of the CFS organization. This paper will first describe the EADS II with emphasis on the CFS. Then, a discussion of mass storage systems will be presented, and methods of measuring the performance of the Common File System will be outlined. Finally, areas for further study will be identified and conclusions will be drawn.

Debrunner, Linda S.↗

Interference-Detection Module in a Digital Radar Receiver

A digital receiver in a 1.26-GHz spaceborne radar scatterometer now undergoing development includes a module for detecting radio-frequency interference (RFI) that could contaminate scientific data intended to be acquired by the scatterometer. The role of the RFI-detection module is to identify time intervals during which the received signal is likely to be contaminated by RFI and thereby to enable exclusion, from further scientific data processing, of signal data acquired during those intervals. The underlying concepts of detection of RFI and rejection of RFI-contaminated signal data are also potentially applicable in advanced terrestrial radio receivers, including software-defined radio receivers in general, receivers in cellular telephones and other wireless consumer electronic devices, and receivers in automotive collision-avoidance radar systems.

Fischman, Mark↗

Microstructure Modeling of Third Generation Disk Alloys

The objective of this program was to model, validate, and predict the precipitation microstructure evolution, using PrecipiCalc (QuesTek Innovations LLC) software, for 3rd generation Ni-based gas turbine disc superalloys during processing and service, with a set of logical and consistent experiments and characterizations. Furthermore, within this program, the originally research-oriented microstructure simulation tool was to be further improved and implemented to be a useful and user-friendly engineering tool. In this report, the key accomplishments achieved during the third year (2009) of the program are summarized. The activities of this year included: Further development of multistep precipitation simulation framework for gamma prime microstructure evolution during heat treatment; Calibration and validation of gamma prime microstructure modeling with supersolvus heat treated LSHR; Modeling of the microstructure evolution of the minor phases, particularly carbides, during isothermal aging, representing the long term microstructure stability during thermal exposure; and the implementation of software tools. During the research and development efforts to extend the precipitation microstructure modeling and prediction capability in this 3-year program, we identified a hurdle, related to slow gamma prime coarsening rate, with no satisfactory scientific explanation currently available. It is desirable to raise this issue to the Ni-based superalloys research community, with hope that in future there will be a mechanistic understanding and physics-based treatment to overcome the hurdle. In the mean time, an empirical correction factor was developed in this modeling effort to capture the experimental observations.

Jou, Herng-Jeng↗

PYSAT: Python Satellite Data Analysis Toolkit

A common problem in space science data analysis is combining complementary data sources that are provided and analyzed in different formats and programming languages. The Python Satellite Data Analysis Toolkit (pysat) addresses this issue by providing an open source toolkit that implements the general process of space science data analysis, from beginning to end, in an instrumentindependent manner. This toolkit uses an Instrument object that enables systematic analysis of science data from a variety of platforms within a single interface. Basic functions such as downloading, loading, and cleaning are included for all supported instruments. Common analysis routines are also included, which are instrument and data source independent. A nanokernel is used to provide instrument independence, it is attached to the Instrument object and mediates the systematic and arbitrary modification of loaded data. Pysat uses the nanokernel to improve the rigor of time series analysis, support onthefly orbit determination, and cleanly span file breaks. Pysat's functions and higherlevel scientific analysis features are validated through the use of unit testing. Further adoption by the community provides a set of scientific results produced by a common core, constituting a distributed heritage that supports the validity of the underlying processing and scientific output. These features are used to demonstrate consistency between derived electron density profiles and measured ion drifts, particularly downward ion drifts in the afternoon hours during extreme solar minimum. Pysat builds upon open source Python software that is freely available and encourages communitydriven development.

Stoneback, R.A.↗

Optimizing a Small RNAseq Analysis Pipeline for NASA GeneLab Using Open-Source Tools and Libraries

Small RNA sequencing (small RNAseq) is a powerful tool for studying the regulation of gene expression in various organisms. Small RNAseq has been leveraged in space biology research to study how expression of small RNAs, e.g. micro RNAs (miRNAs), small interfering RNAs (siRNAs), and piwi-interacting RNAs (piRNAs), change upon exposure to the space environment. NASA GeneLab currently hosts small RNAseq raw data derived from space-relevant experiments on the Open Science Data Repository (OSDR). To maximize the accessibility of these data to the scientific community, in addition to hosting raw data, which is only interpretable by bioinformaticians, GeneLab plans to process all small RNAseq datasets and make those processed data available to the scientific community via the OSDR. In this study, we present the development of the GeneLab standardized pipeline for processing small RNAseq datasets. Using human, plant, and synthetic small RNAseq datasets, we interrogate various open-source software and publicly available databases to evaluate their accuracy and reproducibility in each step of the pipeline. For quality control and adapter detection and trimming, we evaluated TrimGalore!, FASTX, SeqKit, and DNApi methods to optimize alignment to reference genomes. We compared BWA, Bowtie, and Bowtie2 to determine the optimal alignment tool. For each alignment tool we also assessed various reference databases, including Ensembl reference genomes and different types of small RNA reference databases, including genome, hairpin, and miRNA references from the miRbase and MirGeneDB databases. To quantify the aligned data, we compared SAMtools, HTSeq, and RSEM for counting alignment events from each alignment tool used. Finally, we evaluated various tools, including DESeq2 and EdgeR, for data normalization and subsequent differential expression analysis. We will present the results from our comparative analyses for each pipeline step and propose a consensus pipeline for processing small RNAseq data derived from various organisms exposed to the space environment.

SmallRNAseq, NASA GeneLab, quality control, adapte↗

Risk perception and social representation on radioactive waste: a case study with students of IPEN

Proper management of radioactive waste in teaching and research laboratories involves not only techniques and procedures for the treatment, storage and disposal of these materials but also the responsibility of all those who handle them. Responsibility begins with with methods that generate less waste and with the correct segregation of contaminated materials prior to disposal, In this context, the present study aimed to know, identify, understand and analyze the perception of risk and social representations about radioactive waste and its management by students and researchers of the Nuclear and Energy Research Institute. According to Renn (1992), two of the approaches to risk perception are cultural and sociological, which served as the basis to the present study. Within this analysis, the concept of risk is understood as a phenomenon and, therefore, the phenomena experienced by the individuals are related to their life histories, social relations, religious beliefs and academic formation, elements that interfere in the perception of risk. The method used to collect data was free evocation, with participants receiving the following instructions: 'Please write five words that pop up into your mind when you listen to the words radioactive waste and, sequentially, write a sentence using these words'. All participants received instructions of the voluntary character of the participation and of the confidentiality of the data. A total of 73 students and researchers were interviewed, including scientific initiation, masters degree, doctorate and postdoctoral researchers. 353 words were mentioned, of which 209 were different from each other. After analyzing the sentences, the words were inserted in 12 categories and later analyzed in the software INVOCADO, which provides a diagram with the possible structure of the social representations of the group studied. The analysis of the four-quadrants and their categories, as well as the mentioned words that compose them, are therefore consistent with the universe of the public analyzed. While it is not the totality of students dealing with radioactive materials, in general these individuals understand the importance of technology and that the adoption of safe practices ensures the successful development of research. Future developments: Analyze quantitatively and qualitatively the other questions of the questionnaire. Analyze the data and information obtained from the participant observation, which consisted of a follow-up of three students in their laboratory practices. Propose to the institute a manual of good practices that can be used by the students in their laboratory practices.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Gaming the beamlines—employing reinforcement learning to maximize scientific outcomes at large-scale user facilities

Abstract Beamline experiments at central facilities are increasingly demanding of remote, high-throughput, and adaptive operation conditions. To accommodate such needs, new approaches must be developed that enable on-the-fly decision making for data intensive challenges. Reinforcement learning (RL) is a domain of AI that holds the potential to enable autonomous operations in a feedback loop between beamline experiments and trained agents. Here, we outline the advanced data acquisition and control software of the Bluesky suite, and demonstrate its functionality with a canonical RL problem: cartpole. We then extend these methods to efficient use of beamline resources by using RL to develop an optimal measurement strategy for samples with different scattering characteristics. The RL agents converge on the empirically optimal policy when under-constrained with time. When resource limited, the agents outperform a naive or sequential measurement strategy, often by a factor of 100%. We interface these methods directly with the data storage and provenance technologies at the National Synchrotron Light Source II, thus demonstrating the potential for RL to increase the scientific output of beamlines, and layout the framework for how to achieve this impact.

36 MATERIALS SCIENCE↗

Earth and Space Science Informatics Perspectives on Integrated, Coordinated, Open, Networked (ICON) Science

Abstract This article is composed of three independent commentaries about the state of Integrated, Coordinated, Open, Networked (ICON) principles (Goldman, et al., 2021b, https://doi.org/10.1029/2021EO153180 ) in Earth and Space Science Informatics (ESSI) and includes discussion on the opportunities and challenges of adopting them. Each commentary focuses on a different topic: (Section 2) Global collaboration, cyberinfrastructure, and data sharing; (Section 3) Machine learning for multiscale modeling; (Section 4) Aerial and satellite remote sensing for advancing Earth system model development by integrating field and ancillary data. ESSI addresses data management practices, computation and analysis, and hardware and software infrastructure. Our role in ICON science therefore involves collaborative work to assess, design, implement, and promote practices and tools that enable effective data management, discovery, integration, and reuse for interdisciplinary work in Earth and space science disciplines. Networks of diverse people with expertise across Earth, space, and data science disciplines are essential for efficient and ethical exchanges of findable, accessible, interoperable, and reusable (FAIR) research products and practices. Our challenge is then to coordinate the development of standards, curation practices, and tools that enable integrating and reusing multiple data types, software, multi‐scale models, and machine learning approaches across disciplines in a way that is as open and/or FAIR as ethically possible. This is a major endeavor that could greatly increase the pace and potential of interdisciplinary scientific discovery.

58 GEOSCIENCES↗

Comparative I/O workload characterization of two leadership class storage clusters. In: PDSW '15 Proceedings of the 10th Parallel Data Storage Workshop

The Oak Ridge Leadership Computing Facility (OLCF) is a leader in large-scale parallel file system development, design, deployment and continuous operation. For the last decade, the OLCF has designed and deployed two large center-wide parallel file systems. The first instantiation, Spider 1, served the Jaguar supercomputer and its predecessor, Spider 2, now serves the Titan supercomputer, among many other OLCF computational resources. The OLCF has been rigorously collecting file and storage system statistics from these Spider systems since their transition to production state. In this paper we present the collected I/O workload statistics from the Spider 2 system and compare it to the Spider 1 data. Our analysis show that the Spider 2 workload is more more write-heavy I/O compared to Spider 1 (75% vs. 60%, respectively). The data also show the OLCF storage policies such as periodic purges are effectively managing the capacity resource of Spider 2. Furthermore, due to improvements in tdm_multipath and ib_srp software, we are utilizing the Spider 2 system bandwidth and latency resources more effectively. The Spider 2 bandwidth usage statistics shows that our system is working within the design specifications. However, it is also evident that our scientific applications can be more effectively served by a burst buffer storage layer. All the data has been collected by monitoring tools developed for the Spider ecosystem. We believe the observed data set and insights will help us better design the next-generation Spider file and storage system. It will also be helpful to the larger community for building more effective large-scale file and storage systems.

Gunasekaran, Raghul↗

The SODA Approach: Leveraging High-Level Synthesis for Hardware/Software Co-design and Hardware Specialization: Invited

Novel "converged" applications combine phases of scientific simulation with data analysis and machine learning. Each computational phase can benefit from specialized accelerators. However, algorithms evolve so quickly that mapping them on existing accelerators is suboptimal or even impossible. This paper presents the SODA (Software Defined Accelerators) framework, a modular, multi-level, open-source, no-human-in-the-loop, hardware synthesizer that enables end-to-end generation of specialized accelerators. SODA is composed of SODA-Opt, a high-level frontend developed in MLIR that interfaces with domain-specific programming frameworks and allows performing system level design, and Bambu, a state-of-the-art high-level synthesis engine that can target different device technologies. The framework implements design space exploration as compiler optimization passes. We show how the modular, yet tight, integration of the high-level optimizer and lower-level HLS tools enables the generation of accelerators optimized for the computational patterns of converged applications. We then discuss some of the research opportunities that such a framework allows, including system-level design, profile driven optimization, and supporting new optimization metrics.

Bohm Agostini, Nicolas↗

Pre-exascale accelerated application development: The ORNL Summit experience

High-performance computing (HPC) increasingly relies on heterogeneous architectures to achieve higher performance. In the Oak Ridge Leadership Facility (OLCF), Oak Ridge, TN, USA, this trend continues as its latest supercomputer, Summit, entered production in early 2019. The combination of IBM POWER9 CPU and NVIDIA V100 GPU, along with a fast NVLink2 interconnect and other latest technologies, pushes system performance to a new height and breaks the exascale barrier by certain measures. Due to Summit's powerful GPUs and much higher GPU–CPU ratio, offloading to accelerators becomes a requirement for any application, which intends to effectively use the system. To facilitate navigating a complex landscape of competing heterogeneous architectures, a collection of applications from a wide spectrum of scientific domains is selected for early adoption on Summit. In this article, the experience and lessons learned are summarized, in the hope of providing useful guidance to address new programming challenges, such as scalability, performance portability, and software maintainability, for future application development efforts on heterogeneous HPC systems.

97 MATHEMATICS AND COMPUTING↗

The role of NASA for aerospace information

The NASA Scientific and Technical Information Program operations are performed by two contractor operated facilities. The NASA STI Facility, located near Baltimore, Maryland, employs about 210 people who process report literature, operate the computer complex, and provide support for software maintenance and developments. A second contractor, the Technical Information Services of the American Institute of Aeronautics and Astronautics, employs approximately 80 people in New York City and processes the open literature such as journals, magazines, and books. Features of these programs include online access via RECON, announcement services, and international document exchange.

Chandler, G. P., Jr.↗

SPIKE: Application for ASTRO-D mission planning

SPIKE is a mission planning software system developed by a team of programmers at the STScI for use with the Hubble Space Telescope (HST). SPIKE has been developed for the purpose of automating observatory scheduling to increase the effective utilization and ultimately, scientific return from orbiting telescopes. High-level scheduling strategies using both rule-based and neural network approaches have been incorporated. Graphical displays of activities, constraints, and schedules are an important feature of the system. Although SPIKE was originally developed for the HST, it can be used for other astronomy missions including ground-based observatories. One of the missions that has decided to use SPIKE is ASTRO-D, a Japanese X-ray satellite for which the U.S. is providing a part of the scientific payload. Scheduled to fly in Feb. 1993, its four telescopes will focus X-rays over a wide energy range onto CCD's and imaging gas proportional counters. ASTRO-D will be the first X-ray imaging mission operating over the 0.5-12 keV band with high energy resolution. This combination of capabilities will enable a varied and exciting program of astronomical research to be carried out. ASTRO-D is expected to observe 5 to 20 objects per day and a total of several thousands per year. This requires the implementation of an efficient planning and scheduling system which SPIKE can provide. Although the version of SPIKE that will be used for ASTRO-D mission is almost identical to that used for the HST, there are a few differences. For example, ASTRO-D will use two ground stations for data downlinks, instead of the TDRSS system for data transmission. As a consequence ASTRO-D is constrained by limited on-board data storage capacity to schedule high data-rate observations during periods of frequent high bit rate observations accordingly. We will demonstrate the ASTRO-D version of SPIKE to show what SPIKE can provide and how efficiently it creates an observational schedule.

Isobe, T.↗

PLANT: Polarimetric-Interferometric Lab and Analysis Tools for Ecosystem and Land-Cover Science and Applications

PLANT (Polarimetric-interferometric Lab and Analysis Tools) is a new collection of software tools developed at the Jet Propulsion Laboratory to support processing and analysis of Synthetic Aperture Radar (SAR) data for ecosystem and land-cover/land-use change science and applications. PLANT inherits code components from the Interferometric Scientific Computing Environment (ISCE) to generate highresolution, coregistered polarimetric-interferometric SLC stacks from Level-0/1 data for a variety of airborne and spaceborne sensors. The goal is to provide the ecosystem and land-cover/land-use change communities with rigorous and efficient tools to perform multi-temporal, polarimetric and tomographic analyses in order to generate calibrated, geocoded and mosaicked Level-2 and Level-3 products (e.g.,maps of above-ground biomass and forest disturbance). In this paper we introduce the capabilities of PLANT and report first results obtained with the tools developed up to date.

Lavalle, Marco↗

Scheduling the Mapping of a planet under geometrical constraints

Scheduling the coverage of a planet by scientific instruments on board spacecrafts under observational constraints is central in a significant number of current and future missions for the exploration of the solar system. In this paper, we describe the components and algorithms of a software used to study early-phase mission design or to schedule daily operations of currently in-flight spacecraft. The scheduling problem at hand is usually a large combinatorial problem. A discretization process is described and several ordering algorithms are designed and compared. Experiments show that high-quality schedules can be produced by approaches combining reasoning about rolling, coverage and priorities.

Wells, Christopher↗