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Workshop Report: 2022 International Symposium of Quantitative Codesign of Supercomputers

This report provides general information about the Second International Symposium on the Quantitative Design of Supercomputers (SQCS). This new workshop was held in conjunction with Supercomputing ’22 on November 13, 2022, in Dallas Texas. The symposium aims at combining two methodologies—collaborative codesign and data-driven analysis—to realize the potential of supercomputing more fully. We refer to the design solutions that rely on intelligence from data-driven insights across applications, systems, system software, workflows, and facilities as quantitative codesign of supercomputers.

Jones, Terry↗

SULI End of Summer Presentation

This presentation made on Power Point is a brief summary of my work enhancing the Supervisory Control and Data Acquisition (SCADA) architecture for Idaho National Lab’s Critical Infrastructure Test Range Complex (CITRC). This work was part of an on-going project to create a digital twin of CITRC that will be implemented for resiliency research. Resiliency is growing more important as extreme weather, aging infrastructure, and increasing load all exert stress on the United States power grid. This presentation highlights how I documented the existing devices and data flow on site and then updated specific device settings to better support the needs of the project. It also examines future use of this data in the digital twin data warehouse (DeepLynx), and future Artificial Intelligence and Advanced Distribution Management System applications. It will be presented to the B751 Water and Energy Systems Analysis group at INL during my last week.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Integrating GLL-Weibull Distribution Within a Bayesian Framework for Life Prediction of Shape Memory Alloy Spring Undergoing Thermo-mechanical Fatigue

The present paper tackles an important but unmapped problem of the reliability estimations of smart materials. First, an experimental setup is developed for accelerated life testing of the shape memory alloy (SMA) springs. Generalized log-linear Weibull (GLL-Weibull) distribution-based novel approach is then developed for SMA spring life estimation. Applied stimulus (voltage), elongation and cycles of operation are used as inputs for the life prediction model. The values of the parameter coefficients of the model provide better interpretability compared to artificial intelligence based life prediction approaches. In addition, the model also considers the effect of operating conditions, making it generic for a range of the operating conditions. Moreover, a Bayesian framework is used to continuously update the prediction with the actual degradation value of the springs, thereby reducing the uncertainty in the data and improving the prediction accuracy. In addition, the deterioration of material with number of cycles is also investigated using thermogravimetric analysis and scanning electron microscopy.

36 MATERIALS SCIENCE↗

Intelligent Engine Systems: Acoustics

An extensive study of new fan exhaust nozzle technologies was performed. Three new uniform chevron nozzles were designed, based on extensive CFD analysis. Two new azimuthally varying variants were defined. All five were tested, along with two existing nozzles, on a representative model-scale, medium BPR exhaust nozzle. Substantial acoustic benefits were obtained from the uniform chevron nozzle designs, the best benefit being provided by an existing design. However, one of the azimuthally varying nozzle designs exhibited even better performance than any of the uniform chevron nozzles. In addition to the fan chevron nozzles, a new technology was demonstrated, using devices that enhance mixing when applied to an exhaust nozzle. The acoustic benefits from these devices applied to medium BPR nozzles were similar, and in some cases superior to, those obtained from conventional uniform chevron nozzles. However, none of the low noise technologies provided equivalent acoustic benefits on a model-scale high BPR exhaust nozzle, similar to current large commercial applications. New technologies must be identified to improve the acoustics of state-of-the-art high BPR jet engines.

Wojno, John↗

AIIO: Using Artificial Intelligence for Job-Level and Automatic I/O Performance Bottleneck Diagnosis

Manually diagnosing the I/O performance bottleneck for a single application (hereinafter referred to as the "job level'') is a tedious and error-prone procedure requiring domain scientists to have deep knowledge of complex storage systems. However, existing automatic methods for I/O performance bottleneck diagnosis have one major issue: the granularity of the analysis is at the platform or group level and the diagnosis results cannot be applied to the individual application. To address this issue, we designed and developed a method named "Artificial Intelligence for I/O"(AIIO), which uses AI and its interpretation technology to diagnose I/O performance bottlenecks at the job level automatically. By considering the sparsity of I/O log files, employing multiple AI models for performance prediction, merging diagnosis results across multiple models, and generalizing its performance prediction and diagnosis functions, AIIO can accurately and robustly identify the bottleneck of an even unseen application. Experimental results show that real and unseen applications can use the diagnosis results from AIIO to improve their I/O performance by at most 146 times.

Dong, Bin↗

Sensory Motor Coordination in Robonaut

As a participant of the year 2000 NASA Summer Faculty Fellowship Program, I worked with the engineers of the Dexterous Robotics Laboratory at NASA Johnson Space Center on the Robonaut project. The Robonaut is an articulated torso with two dexterous arms, left and right five-fingered hands, and a head with cameras mounted on an articulated neck. This advanced space robot, now driven only teleoperatively using VR gloves, sensors and helmets, is to be upgraded to a thinking system that can find, interact with and assist humans autonomously, allowing the Crew to work with Robonaut as a (junior) member of their team. Thus, the work performed this summer was toward the goal of enabling Robonaut to operate autonomously as an intelligent assistant to astronauts. Our underlying hypothesis is that a robot can develop intelligence if it learns a set of basic behaviors (i.e., reflexes - actions tightly coupled to sensing) and through experience learns how to sequence these to solve problems or to accomplish higher-level tasks. We describe our approach to the automatic acquisition of basic behaviors as learning sensory-motor coordination (SMC). Although research in the ontogenesis of animals development from the time of conception) supports the approach of learning SMC as the foundation for intelligent, autonomous behavior, we do not know whether it will prove viable for the development of autonomy in robots. The first step in testing the hypothesis is to determine if SMC can be learned by the robot. To do this, we have taken advantage of Robonaut's teleoperated control system. When a person teleoperates Robonaut, the person's own SMC causes the robot to act purposefully. If the sensory signals that the robot detects during teleoperation are recorded over several repetitions of the same task, it should be possible through signal analysis to identify the sensory-motor couplings that accompany purposeful motion. In this report, reasons for suspecting SMC as the basis for intelligent behavior will be reviewed. A robot control system for autonomous behavior that uses learned SMC will be proposed. Techniques for the extraction of salient parameters from sensory and motor data will be discussed. Experiments with Robonaut will be discussed and preliminary data presented.

Peters, Richard Alan, II↗

GeneLab: A Systems Biology Platform for Omics Analysis: Disseminate and Reuse Data, Tools, and Samples Post-Project

NASA's GeneLab includes an open-access repository of some 200 plus omics datasets generated by biological experiments relevant to spaceflight (including simulated cosmic radiation and microgravity). In order to maximize the intelligibility of these data, particularly for users with limited bioinformatics knowledge, GeneLab is now transforming the data in the repository into actual biological and physiological knowledge of the genetic and proteomic signatures found in these samples. This processed data is being derived by establishing standard data analysis workflows vetted by 114 scientists who are members of the four GeneLab Analysis Working Groups (Animal AWG, Plant AWG, Microbe AWG, Multi-Omics AWG). AWG members from institutes spanning the U.S. and four other countries participate on a voluntary basis. The AWGs meet monthly to discuss data mining, compare results and interpretations, and test forthcoming releases of the GeneLab Data Systems (GLDS). GLDS version 3.0 has been available to the general public since October 1st 2018, and has been providing a professional state-of-the-art bioinformatics platform for everyone in the space biology community to upload their data into a space biology omics data commons, to process their data with vetted standard workflows and to compare to existing analyses. The user interface for the platform is being designed to be accessible to a broad variety of users including those with limited bioinformatics experience, including high school and college students who can use it to learn about omics data analysis and space biology. As such, Genelab will constitute a powerful general public outreach capability of NASA and the Space Biology community at large. Data mining of the GeneLab database by the AWG has already started generating very interesting findings, including reports linking specific spaceflight conditions such as radiation, microgravity or carbon dioxide levels to molecular changes seen across various species. In this presentation, we will report on the current and future objectives for GeneLab, and review recent studies reported by the various AWGs relating molecular changes observed in various animal models and tissue with microgravity, radiation, circadian rhythm, hydration and carbon dioxide conditions.

Omics↗

AIAA/NASA International Symposium on Space Information Systems, 2nd, Pasadena, CA, Sept. 17-19, 1990, Proceedings. Vols. 1 & 2

These proceedings overview major space information system projects and lessons learned from current missions. Other topics include the science information system requirements for the 1990s, an information systems design approach for major programs, the technology needs and projections, the standards for space data information systems, the artificial intelligence technology and applications, international interoperability, and spacecraft data systems and architectures advanced communications. Other topics include the software engineering technology and applications, the multimission multidiscipline information system architectures, the distributed planning and scheduling systems and operations, and the computer and information systems architectures. Paper presented include prospects for scientific data analysis systems for solar-terrestrial physics in the 1990s, the Columbus data management system, data storage technologies for the future, the German aerospace research establishment, and launching artificial intelligence in NASA ground systems.

Tavenner, Leslie A.↗

Factor analysis and predictive validity of microcomputer-based tests

11 tests were selected from two microcomputer-based performance test batteries because previously these tests exhibited rapid stability (less than 10 min, of practice) and high retest reliability efficiencies (r greater than 0.707 for each 3 min. of testing). The battery was administered three times to each of 108 college students (48 men and 60 women) and a factor analysis was performed. Two of the three identified factors appear to be related to information processing ("encoding" and "throughput/decoding"), and the third named an "output/speed" factor. The spatial, memory, and verbal tests loaded on the "encoding" factor and included Grammatical Reasoning, Pattern Comparison, Continuous Recall, and Matrix Rotation. The "throughput/decoding" tests included perceptual/numerical tests like Math Processing, Code Substitution, and Pattern Comparison. The output speed factor was identified by Tapping and Reaction Time tests. The Wonderlic Personnel Test was group administered before the first and after the last administration of the performance tests. The multiple Rs in the total sample between combined Wonderlic as a criterion and less than 5 min. of microcomputer testing on Grammatical Reasoning and Math Processing as predictors ranged between 0.41 and 0.52 on the three test administrations. Based on these results, the authors recommend a core battery which, if time permits, would consist of two tests from each factor. Such a battery is now known to permit stable, reliable, and efficient assessment.

Non-NASA Center↗

Pushing the frontiers in climate modelling and analysis with machine learning

Climate modelling and analysis are facing new demands to enhance projections and climate information. Here, in this study, we argue that now is the time to push the frontiers of machine learning beyond state-of-the-art approaches, not only by developing machine-learning-based Earth system models with greater fidelity, but also by providing new capabilities through emulators for extreme event projections with large ensembles, enhanced detection and attribution methods for extreme events, and advanced climate model analysis and benchmarking. Utilizing this potential requires key machine learning challenges to be addressed, in particular generalization, uncertainty quantification, explainable artificial intelligence and causality. This interdisciplinary effort requires bringing together machine learning and climate scientists, while also leveraging the private sector, to accelerate progress towards actionable climate science.

54 ENVIRONMENTAL SCIENCES↗

Cognitive Modeling of Social Behaviors

The driving theme of cognitive modeling for many decades has been that knowledge affects how and which goals are accomplished by an intelligent being (Newell 1991). But when one examines groups of people living and working together, one is forced to recognize that whose knowledge is called into play, at a particular time and location, directly affects what the group accomplishes. Indeed, constraints on participation, including roles, procedures, and norms, affect whether an individual is able to act at all (Lave & Wenger 1991; Jordan 1992; Scribner & Sachs 1991). To understand both individual cognition and collective activity, perhaps the greatest opportunity today is to integrate the cognitive modeling approach (which stresses how beliefs are formed and drive behavior) with social studies (which stress how relationships and informal practices drive behavior). The crucial insight is that norms are conceptualized in the individual &nd as ways of carrying out activities (Clancey 1997a, 2002b). This requires for the psychologist a shift from only modeling goals and tasks - why people do what they do - to modeling behavioral patterns-what people do-as they are engaged in purposeful activities. Instead of a model that exclusively deduces actions from goals, behaviors are also, if not primarily, driven by broader patterns of chronological and located activities (akin to scripts). This analysis is particular inspired by activity theory (Leont ev 1979). While acknowledging that knowledge (relating goals and operations) is fundamental for intelligent behavior, activity theory claims that a broader driver is the person s motives and conceptualization of activities. Such understanding of human interaction is normative (i.e., viewed with respect to social standards), affecting how knowledge is called into play and applied in practice. Put another way, how problems are discovered and framed, what methods are chosen, and indeed who even cares or has the authority to act, are all constrained by norms, which are conceived and enacted by individuals.

Clancey, William J.↗

Comparative Study of Clustering Techniques for Real-Time Dynamic Model Reduction

Dynamic model reduction in power systems is necessary for improving computational efficiency. Traditional model reduction using linearized models or offline analysis would not be adequate to capture power system dynamic behaviors, especially the new mix of intermittent generation and intelligent consumption makes the power system more dynamic and non-linear. Real time dynamic model reduction emerges as an important need. This paper explores the use of clustering techniques to analyze real-time phasor measurements to determine generator groups and representative generators for dynamic model reduction. Two clustering techniques – graph clustering and evolutionary clustering – are studied in this paper. Various implementations of these techniques are compared and also compared with a previously developed Singular Value Decomposition (SVD)-based dynamic model reduction approach. Various methods exhibit different levels of accuracy when comparing the reduced model simulation against the original model. But some of them are consistently accurate. From this comparative perspective, this paper provides a good reference point for practical implementations.

model reduction, graph clustering, svd, evolutiona↗

Incubating advances in integrated photonics with emerging sensing and computational capabilities

As photonic technologies grow in multidimensional aspects, integrated photonics holds a unique position and continuously presents enormous possibilities for research communities. Applications include data centers, environmental monitoring, medical diagnosis, and highly compact communication components, with further possibilities continuously growing. Herein, we review state-of-the-art integrated photonic on-chip sensors that operate in the visible to mid-infrared wavelength region on various material platforms. Among the different materials, architectures, and technologies leading the way for on-chip sensors, we discuss the optical sensing principles that are commonly applied to biochemical and gas sensing. Our focus is on passive optical waveguides, including dispersion-engineered metamaterial-based structures, which are essential for enhancing the interaction between light and analytes in chip-scale sensors. We harness a diverse array of cutting-edge sensing technologies, heralding a revolutionary on-chip sensing paradigm. Our arsenal includes refractive-index-based sensing, plasmonics, and spectroscopy, which forge an unparalleled foundation for innovation and precision. Furthermore, we include a brief discussion of recent trends and computational concepts, incorporating Artificial Intelligence & Machine Learning (AI/ML) and deep learning approaches over the past few years to improve the qualitative and quantitative analysis of sensor measurements.

Jain, Sourabh (ORCID:0000000279923275)↗

Nuclear Quadrupole Resonance for Substance Detection

This review paper provides a comprehensive overview of recent advances in nuclear quadrupole resonance (NQR) spectroscopy for substance detection, highlighting its principles, methodologies, and applications. The paper elucidates the fundamental physics underlying NQR spectroscopy, emphasizing the interaction between nuclear quadrupole moments and electric field gradients. It explores the various experimental techniques and instrumentation developments that have enabled the sensitive detection and precise characterization of substances containing quadrupolar nuclei. A significant portion of the survey is dedicated to discussing the diverse applications of NQR spectroscopy, including the detection of explosives, drug pharmaceuticals, and material authentication. Furthermore, the survey examines the challenges and limitations associated with NQR spectroscopy, including issues related to signal-to-noise ratio (SNR), temperature dependency, and substance restrictions. Strategies to overcome these challenges are discussed, offering insights into the future directions of NQR spectroscopy research that includes artificial intelligence (AI), internet of things (IoT) integration, incorporating a cloud database for NQR parameter storage, and multi-modal analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Material characterization techniques are widely used to characterize the physical and chemical properties of materials at the nanoscale and, thus, play central roles in material scientific discoveries. However, the large and complex datasets generated by these techniques often require significant human effort to interpret and extract meaningful physicochemical insights. Artificial intelligence (AI) techniques such as machine learning (ML) have the potential to improve the efficiency and accuracy of surface analysis by automating data analysis and interpretation. In this perspective paper, we review the current role of AI in surface analysis and discuss its future potential to accelerate discoveries in surface science, materials science, and interface science. We highlight several applications where AI has already been used to analyze surface analysis data, including the identification of crystal structures from XRD data, analysis of XPS spectra for surface composition, and the interpretation of TEM and SEM images for particle morphology and size. We also discuss the challenges and opportunities associated with the integration of AI into surface analysis workflows. These include the need for large and diverse datasets for training ML models, the importance of feature selection and representation, and the potential for ML to enable new insights and discoveries by identifying patterns and relationships in complex datasets. Most importantly, AI analyzed data must not just find the best mathematical description of the data, but it must find the most physical and chemically meaningful results. In addition, the need for reproducibility in scientific research has become increasingly important in recent years. The advancement of AI, including both conventional and the increasing popular deep learning, is showing promise in addressing those challenges by enabling the execution and verification of scientific progress. By training models on large experimental datasets and providing automated analysis and data interpretation, AI can help to ensure that scientific results are reproducible and reliable. Although integration of knowledge and AI models must be considered for the transparency and interpretability of models, the incorporation of AI into the data collection and processing workflow will significantly enhance the efficiency and accuracy of various surface analysis techniques and deepen our understanding at an accelerated pace.

Materials Science↗

NF-κB perturbation reveals unique immunomodulatory functions in Prx1 + fibroblasts that promote development of atopic dermatitis

Skin is composed of diverse cell populations that cooperatively maintain homeostasis. Up-regulation of the nuclear factor κB (NF-κB) pathway may lead to the development of chronic inflammatory disorders of the skin, but its role during the early events remains unclear. Here, through analysis of single-cell RNA sequencing data via iterative random forest leave one out prediction, an explainable artificial intelligence method, we identified an immunoregulatory role for a unique paired related homeobox-1 (Prx1) + fibroblast subpopulation. Disruption of Ikkb–NF-κB under homeostatic conditions in these fibroblasts paradoxically induced skin inflammation due to the overexpression of C-C motif chemokine ligand 11 (CCL11; or eotaxin-1) characterized by eosinophil infiltration and a subsequent T H 2 immune response. Because the inflammatory phenotype resembled that seen in human atopic dermatitis (AD), we examined human AD skin samples and found that human AD fibroblasts also overexpressed CCL11 and that perturbation of Ikkb–NF-κB in primary human dermal fibroblasts up-regulated CCL11. Monoclonal antibody treatment against CCL11 was effective in reducing the eosinophilia and T H 2 inflammation in a mouse model. Together, the murine model and human AD specimens point to dysregulated Prx1 + fibroblasts as a previously unrecognized etiologic factor that may contribute to the pathogenesis of AD and suggest that targeting CCL11 may be a way to treat AD-like skin lesions.

60 APPLIED LIFE SCIENCES↗

Quantification of mutant SPOP proteins in prostate cancer using mass spectrometry-based targeted proteomics

Speckle-type POZ protein (SPOP) is an E3 ubiquitin ligase adaptor protein that functions as a potential tumor suppressor, and SPOP mutations have been identified in ~10% of human prostate cancers. However, it remains unclear if mutant SPOP proteins can be utilized as biomarkers for early detection, diagnosis, prognosis or targeted therapy of prostate cancer. Moreover, the SPOP mutation sites are distributed in a relatively short region where multiple lysine residues, posing significant challenges for bottom-up proteomics analysis of the SPOP mutations. To address this issue, PRISM (high-pressure, high-resolution separations coupled with intelligent selection and multiplexing)-SRM (selected reaction monitoring) mass spectrometry assays have been developed for quantifying wild-type SPOP protein and 11 prostate cancer-derived SPOP mutations. Despite inherent limitations due to amino acid sequence constraints, all the PRISM-SRM assays developed using Arg-C digestion showed a linear dynamic range of at least two orders of magnitude, with limits of quantification range from 0.1 to 1 fmol/μg of total protein in the cell lysate. Applying these SRM assays to analyze HEK293T cells with and without expression of the three most frequent SPOP mutations in prostate cancer (Y87N, F102C or F133V) led to confident detection of all three SPOP mutations in corresponding positive cell lines but not in the negative cell lines. Expression of the F133V mutation and wild-type SPOP was at much lower levels compared to that of F102C and Y87N mutations; however, at present it is unknown if this also affects the activity of the SPOP protein. In summary, PRISM-SRM enables multiplexed, isoform-specific detection of mutant SPOP proteins in cell lysates, which holds great potential in biomarker development for prostate cancer.

59 BASIC BIOLOGICAL SCIENCES↗