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At least 919 records · Page 51

Integrating HPC, AI, and Workflows for Scientific Data Analysis: Report from Dagstuhl Seminar 23352

The Dagstuhl Seminar 23352, titled “Integrating HPC, AI, and Workflows for Scientific Data Analysis,” held from August 27 to September 1, 2023, was a significant event focusing on the synergy between High-Performance Computing (HPC), Artificial Intelligence (AI), and scientific workflow technologies. The seminar recognized that modern Big Data analysis in science rests on three pillars: workflow technologies for reproducibility and steering, AI and Machine Learning (ML) for versatile analysis, and HPC for handling large data sets. These elements, while crucial, have traditionally been researched separately, leading to gaps in their integration. The seminar aimed to bridge these gaps, acknowledging the challenges and opportunities at the intersection of these technologies. The event highlighted the complex interplay between HPC, workflows, and ML, noting how ML has increasingly been integrated into scientific workflows, thereby enhancing resource demands and bringing new requirements to HPC architectures, like support for GPUs and iterative computations. The seminar also addressed the challenges in adapting HPC for large-scale ML tasks, including in areas like deep learning, and the need for workflow systems to evolve to leverage ML in data analysis fully. Moreover, the seminar explored how ML could optimize scientific workflow systems and HPC operations, such as through improved scheduling and fault tolerance. A key focus was on identifying prestigious use cases of ML in HPC and understanding their unique, unmet requirements. The stochastic nature of ML and its impact on the reproducibility of data analysis on HPC systems was also a topic of discussion.

97 MATHEMATICS AND COMPUTING↗

Support for the 32 nd Annual Meeting of the Inter-American Photochemical Society

This award offset the registration and travel costs for researchers from U.S. institutions to attend the 32 nd Inter-American Photochemical Society meeting held on Jan 2-5, 2025, in Miramar Beach, Florida. The Inter-American Photochemical Society (I-APS) is a non-profit organization dedicated to promoting and disseminating knowledge and encouraging the development of fundamental and allied photochemistry throughout the Americas. The I-APS annual meeting is a particularly important tool for fulfilling this goal as it provides a welcoming venue to highlight research progress in theoretical, experimental, and applied aspects of photochemistry and molecular photophysics by researchers in all stages of their careers. The participation of graduate students and postdocs at this conference is particularly important as it aids in training the next generation of scientists in photochemistry. This award provided travel awards to three Assistant Professors and fourteen graduate and two undergraduate students to attend the I-APS Meeting in 2025. A majority of the science presented/discussed at the I-APS meeting is in direct alignment with the mission of the DOE and the Solar Photochemistry program, including studying fundamental phenomena, encompassing light absorption, photoinduced energy/electron transfer, charge separation, and charge and energy transport across mesoscale dimensions, as well as their application in generating electricity and chemical bonds using light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The LSLE echocardiograph - Commercial hardware aboard Spacelab

The Life Sciences Laboratory Equipment Echocardiograph, a commercial 77020AC Ultrasound Imaging System modified to meet NASA's spacecraft standards, is described. The assembly consists of four models: display and control, scanner, scan converter, and physioamplifiers. Four separate processors communicate over an IEE-488 bus, and the system has more than 6000 individual components on 35 printed circuit cards. Three levels of self test are provided: a short test during power up, a basic test initiated by a front panel switch, and interactive tests for specific routines. Default mode operation further enhances reliability. Modifications of the original system include the replacement of ac power supplies with dc to dc converters, a slide-out keyboard (to prevent accidental operation), Teflon insulated wire, and additional shielding for the ultrasound transducer cable.

Schwarz, R.↗

Biotechnology opportunities on Space Station

Biotechnology applications which could be implemented on the Space Station are examined. The advances possible in biotechnology due to the favorable microgravity environment are discussed. The objectives of the Space Station Life Sciences Program are: (1) the study of human diseases, (2) biopolymer processing, and (3) the development of cryoprocessing and cryopreservation methods. The use of the microgravity environment for crystal growth, cell culturing, and the separation of biological materials is considered. The proposed Space Station research could provide benefits to the fields of medicine, pharmaceuticals, genetics, agriculture, and industrial waste management.

Deming, Jess↗

Earth-Science Data Co-Locating Tool

This software is used to locate Earth-science satellite data and climate-model analysis outputs in space and time. This enables the direct comparison of any set of data with different spatial and temporal resolutions. It is written in three separate modules that are clearly separated for their functionality and interface with other modules. This enables a fast development of supporting any new data set. In this updated version of the tool, several new front ends are developed for new products. This software finds co-locatable data pairs for given sets of data products and creates new data products that share the same spatial and temporal coordinates. This facilitates the direct comparison between the two heterogeneous datasets and the comprehensive and synergistic use of the datasets.

Lee, Seungwon↗

Using Federated Learning to Overcome Data Gravity in Space

Humans intend to take longer missions to outer space. Understanding the impact that space has on human health is paramount to the success of these missions. Controlled experiments with model organisms are run to infer the impact of space conditions on human health, but the data these experiments generate are too large to transfer to Earth for building models. The same is true for space-relevant data generated on Earth. Ideally, these datasets should be combined to improve statistical power and model accuracy without having to transfer data. Federated learning is such a method which trains an algorithm across decentralized computing systems, each of which has their own local copy of training and testing data. In this research, made possible by NASA@Work, the AI for Life in Space group at NASA demonstrates the use of federated learning to train an ensemble of causality inference models on a combination of data residing on the International Space Station (ISS) and in the cloud. Our work leverages CRISP, a causal inference platform developed during the 2020 Frontier Development Lab’s “Astronaut Health Challenge.” We also leverage the OpenFL federated learning library which was collaboratively developed at Intel and UPenn. We used publicly available data from the NASA Ames Life Sciences Data Archive to identify features in ionizing radiation experiments as causal of changes in cardiac blood velocity. This research demonstrates, for the first time, the possibility of running machine learning algorithms on datasets separated by astronomical distances. In this experiment, all the data were generated in terra, half of which were transferred to the ISS and analyzed on the Spaceborne Computer. In the future, our research will leverage federated learning on data generated in situ on the ISS with data generated terrestrially to predict the impact of spaceflight on mammalian female reproductive capacity.

James Casaletto↗

MARS Science Laboratory Post-Landing Location Estimation Using Post2 Trajectory Simulation

The Mars Science Laboratory (MSL) Curiosity rover landed safely on Mars August 5th, 2012 at 10:32 PDT, Earth Received Time. Immediately following touchdown confirmation, best estimates of position were calculated to assist in determining official MSL locations during entry, descent and landing (EDL). Additionally, estimated balance mass impact locations were provided and used to assess how predicted locations compared to actual locations. For MSL, the Program to Optimize Simulated Trajectories II (POST2) was the primary trajectory simulation tool used to predict and assess EDL performance from cruise stage separation through rover touchdown and descent stage impact. This POST2 simulation was used during MSL operations for EDL trajectory analyses in support of maneuver decisions and imaging MSL during EDL. This paper presents the simulation methodology used and results of pre/post-landing MSL location estimates and associated imagery from Mars Reconnaissance Orbiter s (MRO) High Resolution Imaging Science Experiment (HiRISE) camera. To generate these estimates, the MSL POST2 simulation nominal and Monte Carlo data, flight telemetry from onboard navigation, relay orbiter positions from MRO and Mars Odyssey and HiRISE generated digital elevation models (DEM) were utilized. A comparison of predicted rover and balance mass location estimations against actual locations are also presented.

Davis, J. L.↗

A NASA Strategy for Leveraging Emerging Launch Vehicles for Routine, Small Payload Missions

Orbital flight opportunities for small payloads have always been few and far between, and then on February 1, 2002, the situation got worse. In the wake of the loss of the Columbia during STS- 107, changing NASA missions and priorities led to the termination of the Shuttle Small Payloads Projects, including Get-Away Special, Hitcbker, and Space Experiment Module. In spite of the limited opportunities, long queue, and restrictions associated with flying experiments on a man-rated transportation system; the carriers provided a sustained, high quality experiment services for education, science, and technology payloads, and was one of the few games in town. Attempts to establish routine opportunities aboard existing ELVs have been unsuccessful, as the cost-per-pound on small ELVs and conflicts with primary spacecraft on larger vehicles have proven prohibitive. Ths has led to a backlog of existing NASA-sponsored payloads and no prospects or plans for fbture opportunities within the NASA community. The prospects for breaking out of this paradigm appear promising as a result of NASA s partnership with DARPA in pursuit of low-cost, responsive small ELVs under the Falcon Program. Through this partnership several new small ELVs, providing 1000 lbs. to LEO will be demonstrated in less than two years that promise costs that are reasonable enough that NASA, DoD, and other sponsors can once again invest in small payload opportunities. Within NASA, planning has already begun. NASA will be populating one or more of the Falcon demonstration flights with small payloads that are already under development. To accommodate these experiments, Goddard s Wallops Flight Facility has been tasked to develop a multi-payload ejector (MPE) to accommodate the needs of these payloads. The MPE capabilities and design is described in detail in a separately submitted abstract. Beyond use of the demonstration flights however, Goddard has already begun developing strategies to leverage these new ELVs as elements of a larger system designed to provide routine, low-cost end-to-end services for small science, Exploration, and education payloads. The plan leverages the management approaches of the successful Sounding Rocket Program and Shuttle Small Payloads Projects. The strategy consists of using a systems implementation approach of elements, including 1) Falcon ELVs, 2) advanced launch site technologies and processes, 3) suite of experiment carriers accommodating different mission requirements, 4) streamlined integration and test operations, 5 ) experiment brokering and management, and 6) standardized, distributed payload operations. The envisioned suite of carriers includes the MPE, a standard interface experiment carrier, and potentially a reentry fieeflyer experiment carrier. Key to the success of this strategy is standard experiment interfaces within the carriers to limit mission- unique tasks, establishmg and managing a program of scheduled reoccurring flights rather than discrete missions, and streamlined, centralized implementation of the elements. These individual elements are each under development and Goddard will demonstrate the overall system strategy low-cost small payload missions on the initial Falcon demonstration launches from Wallops. goal is to show that this model should be converted to a sustained NASA program supporting science, technology, and education, with annual flight opportunities. The paper will define in detail the various elements of the overall program, as well as provide status, philosophy, and strategy for the program that will hopefully once-and-for-all provide low-cost, routine access to space for the small payloads community.

Underwood, Bruce E.↗

Introduction to Air Traffic Management

The presentation introduces students and faculty to air traffic management with focus on air traffic data for data-science. Starting with the common attributes of transportation systems — highway transportation, air transportation and data transportation, the initial set of slides discuss the purpose of data-science in air traffic management, reasons why air traffic management is challenging, and the multidisciplinary nature of air traffic management research. The history of flight from 1903 — Wright Flyer — to 1987 — formation of the National Air Traffic Controllers Association — is briefly discussed. The national airspace system is described in terms of airports in the U. S., air traffic control facilities (flight service stations, terminal, enroute and system command center), airspace geometry (sectors, airways and navaids), governing regulations and directives, airspace classification (Class A through G), special use airspace, visual flight rules and instrument flight rules. The contents of a flight-plan are described. Weather briefing is discussed. The surveillance equipment used for surface, terminal area and enroute are described, and the aircraft states obtained using the surveillance data are listed. Airline operations control functions — schedule development, flight planning, resource scheduling and flight following — are noted. Next, the roles and responsibilities of air traffic controllers and traffic flow managers are discussed. Separation standards and conflict resolution techniques are outlined. Finally, traffic flow management techniques are reviewed with an illustrative example.

Air Traffic Management↗

InverseBench: Inverse design benchmark suite that contains inverse problems from science and engineering (InverseBench) v0.0.1

A software package that contains three inverse design blackbox problems to investigate the efficiency and accuracy of inverse design machine learning models. The software contains highly accurate forward machine learning models that can be used to assess the inverse predictions. The package also contains separate test data for each problem. The inverse design problems that are in the package are: airfoil inverse design, scalar boundary reconstruction and photonic surfaces inverse design.

Grbcic, Luka [Lawrence Berkeley National Laborator↗

Preservation of Provenance and Context to Ensure Future Understandability of Airborne Earth Observations and Derived Data Products

Open-source science goes beyond making data from scientific projects (e.g., on-orbit/satellite missions, airborne and field investigations, and other data producing activities) openly available after they are generated, but involves and open sharing of information throughout the project lifecycle. Preservation of the data and associated information required for understanding and reusing the data well after the scientific projects is a contributor to open-source science as well. Considering the high investment in the on-orbit/satellite missions, we had developed a document titled “NASA Earth Science Data Preservation Content Specification (PCS)” in 2011. This document has been used as a requirement for recent on-orbit/satellite missions by NASA. Recently it became clear that the specifications should be applied to other scientific projects as well. Therefore, the document was revised to cover other types of projects, and a Preservation Content Implementation Guidance (PCIG) document was also developed. The revised PCS, and the PCIG, were published in 2022. The purpose of this presentation is to highlight the contents of these documents as they apply to suborbital/airborne investigations. The PCS calls for content preservation in eight general categories - Measuring Instrument/Platform Description, Instrument and Science Data Products and Metadata, Science Raw Data, Product and Algorithm Documentation, Instrument Calibration, Science Algorithm Software, Science Data Product Algorithm Inputs, Science Data Product Validation, and Science Data Access and Analysis Tools. While all these categories apply to various types of projects, a few clarifying sentences have been added to the descriptions of contents in each of the categories to show which categories are especially important to airborne and field investigations and where some contents are not applicable (or difficult to obtain). The PCIG document provides some general guidance applicable to all types of projects and specific guidance in a separate section for airborne and field investigations. This section calls out typical artifacts produced during such investigations that can meet the spirit of the various PCS categories.

remote sensing↗

Iodine Electrochemistry Dictates Voltage‐Induced Halide Segregation Thresholds in Mixed‐Halide Perovskite Devices

Abstract Owing to straightforward stoichiometry–bandgap tunability, mixed‐halide perovskites are ideal for many optoelectronic devices. However, unwanted halide segregation under operational conditions, including light illumination and voltage bias, restricts practical use. Additionally, the origin of voltage‐induced halide segregation is still unclear. Herein, a systematic voltage threshold study in mixed bromide/iodide perovskite devices is performed and leads to observation of three distinct voltage thresholds corresponding to the doping of the hole transport material (0.7 ± 0.1 V), halide segregation (0.95 ± 0.05 V), and degradation (1.15 ± 0.05 V) for an optically stable mixed‐halide perovskite composition with a low bromide content (10%). These empirical threshold voltages are minimally affected by composition until very Br‐rich compositions, which reveals the dominant role of iodide/triiodide/iodine electrochemistry in voltage‐induced Br/I phase separation and transport layer doping reactions in halide perovskite devices.

36 MATERIALS SCIENCE↗

A Limit to Accelerated Free-Sintering: Nano-Phase Separation Interferes With Organic Debinding

Nano-phase separating Ni–12 at. pct Ag powders are processed via high-energy ball milling and brought into a supersaturated state with a reduction of the grain size to the nanocrystalline scale, a combination that is designed to encourage rapid densification by phase separation upon heating. This unstable powder is then characterized by dilatometry, in-situ x-ray diffraction, thermogravimetry and microstructure analysis for sintering cycles up to 940 °C. However, these powder compacts exhibit excessive pore evolution and significant macroscopic swelling caused by removal of the organic process additives. This competition of organic removal with densification is known in nanocrystalline metals, but the present study adds an additional dimension of phase separation, which shifts the dominant swelling mechanism as the formation of the second phase traps the volatilizing organics and hinders the debinding process. The creep swelling and overall loss in relative density is then dominated by the creep deformation of the second Ag phase. The interference between organic removal and low-temperature onset of consolidation represents a new challenge to efforts aimed at rapid free sintering and should guide the design of rapidly sintering alloys; specifically, the present work emphasizes the need to select alloys that have their sintering-accelerating phase separation temperature above the range where gases are evolved.

36 MATERIALS SCIENCE↗

Flexible MOFs as Pressure-Tunable Filters for Hydrocarbon Separation

Metal–organic frameworks (MOFs) hold significant promise for separating gas mixtures, especially hydrocarbons. While the main focus in the field is the development of new adsorbents for specific separations of binary mixtures, a preferable situation would be using a single framework for separating various species. This has been achieved in some flexible MOFs, where ternary mixtures can be separated at different temperatures. Here, we propose a simple yet fascinating way of utilizing the flexibility of MOFs to create tunable filters as a function of external pressure. We thus replace the more costly temperature-driven tunability with a cost-efficient external-pressure tunability. As a proof-of-concept, we select the CaMOF flexible framework for C6 hydrocarbon separation, however, our results are applicable to other flexible framework and gas molecules. Furthermore, our findings provide mechanistic insight and guidelines to engineer separation filters by designing flexible pores with critical sizes that can be effectively manipulated by external pressure.

36 MATERIALS SCIENCE↗

SPLIT: Stable Protein Coacervation Using a Light Induced Transition

Protein coacervates serve as hubs to concentrate and sequester proteins and nucleotides and thus function as membraneless organelles to manipulate cell physiology. We have engineered a coacervating protein to create tunable, synthetic membraneless organelles that assemble in response to a single pulse of light. Coacervation is driven by the intrinsically disordered RGG domain from the protein LAF-1, and opto-responsiveness is coded by the protein PhoCl, which cleaves in response to 405 nm light. We developed a fusion protein containing a solubilizing maltose-binding protein domain, PhoCl, and two copies of the RGG domain. Several seconds of illumination at 405 nm is sufficient to cleave PhoCl, removing the solubilization domain and enabling RGG-driven coacervation within minutes in cellularsized water-in-oil emulsions. An optimized version of this system displayed light-induced coacervation in Saccharomyces cerevisiae. Finally, the methods described here provide novel strategies for inducing protein phase separation using light.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Revisiting ENSO and IOD Contributions to Australian Precipitation

Tropical modes of variability, such as El Niño–Southern Oscillation (ENSO) and the Indian Ocean Dipole (IOD), exert a strong influence on the interannual variability of Australian precipitation. Nevertheless, commonly used indices of ENSO and IOD variability display significant co-variability that prevents a robust quantification of the independent contribution of each mode to precipitation anomalies. This co-variability issue is often addressed by statistically removing ENSO or IOD variability from the precipitation field before calculating teleconnection patterns. However, by performing a suite of coupled and uncoupled modeling experiments in which either ENSO or IOD variability is physically removed, we show that ENSO-only-driven precipitation patterns computed by statistically removing the IOD influence significantly underestimate the impact of ENSO on Australian precipitation variability. Here, inspired by this, we propose a conceptual model that allows one to effectively separate the contribution of each mode to Australian precipitation variability.

54 ENVIRONMENTAL SCIENCES↗

Twin-pulse seeding enables pump-probe capabilities in the EUV to soft X-ray spectrum at synchrotron light sources

Having previously reported that separating the two stages of echo-enabled harmonic generation (EEHG) with one or more bending magnet (BM) sections allows the BMs to serve as the desired source of momentum compaction, here we demonstrate that this arrangement can greatly reduce the total energy modulation required by any 4th generation synchrotron light source, leading to higher repetition rates as well as stronger coherent radiation output power, with significant benefits. Since the EEHG beamline performance is mainly determined by the momentum compaction, beam emittances and beta functions of a storage ring lattice, allowing for different separations between the two stages is a straightforward way to increase the momentum compaction of chicane 1. This also enables pump-probe capabilities in a novel context, where twin-pulse seeding on the same electron bunch would allow two distinct radiation pulses with an adjustable delay in the range of 0.1 to 10 ps. In the twin-pulse seeding scheme, the same electron bunch could undergo modulation from two distinct laser pulses. Later stages would produce independent harmonics in subsequent straight sections. There are two variations of this twin-pulse seeding scheme, supporting different scientific applications. With a common modulation in stage 1, the first option allows simultaneously two independent radiation sources, with a full coverage of the EUV (2.5 to 50 nm) to soft X-ray (1.25 to 2.5 nm) spectrum; for the second option, the same stage 2 undulator could generate two coherent pulses both fitting within the FEL bandwidth, or at distinct harmonics. We present particle tracking simulation studies based on the APS-U lattice, including quantum excitation and radiation damping. These simulations indicate that there is no degradation of the modulated longitudinal phase space even when the two stages are separated by as many as 10 BM sections.

36 MATERIALS SCIENCE↗

Wetting behaviors of fluoroterpolymer fiber films

Various aspects of electrospun fibers prepared from terpolymer of tetrafluoroethylene (TFE), hexafluoropropylene (HFP), and vinylidene fluoride (VDF) (THV)/acetone solutions at two applied voltages, THV/acetone solutions having Texas montmorillonite with two ratios, and THV/ethyl acetate solutions using two needle sizes are described. Fibers from THV/acetone and THV/ethyl acetate solutions showed shallow indentations and pores, respectively. The clay, functioning as electrospinning agent, did not influence the fiber morphology, but yielded narrower fiber diameter distribution and the thinnest fibers. Heterogeneous fiber diameter distribution and increase in the fiber diameters were observed by lowering the voltage for fibers of THV/acetone solutions. Fibers from THV/ethyl acetate solutions had the largest diameter and the broadest diameter distribution. Electrospun THV fibers having both hydrophobic characteristics with nearly 140° water contact angles and oleophilic properties with oil contact angles less than 45° might have applications in areas such as water/oil separation.

02 PETROLEUM↗