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DOE OSTI2024

Artificial intelligence in cryo-EM protein particle picking: recent advances and remaining challenges

Abstract Cryo-electron microscopy (cryo-EM) has revolutionized structural biology by enabling the determination of high-resolution 3-Dimensional (3D) structures of large biological macromolecules. Protein particle picking, the process of identifying individual protein particles in cryo-EM micrographs for building protein structures, has progressed from manual and template-based methods to sophisticated artificial intelligence (AI)-driven approaches in recent years. This review critically examines the evolution and current state of cryo-EM particle picking methods, with an emphasis on the impact of AI. We conducted a comparative evaluation of popular AI-based particle picking methods, using both general machine learning metrics and specific cryo-EM structure determination metrics. This analysis involved constructing the 3D density map from the picked protein particles and assessing the obtained resolution and particle orientation diversity, underscoring the significant impact of AI on cryo-EM particle picking. Despite the advancements, we also identified key obstacles, such as handling complex micrographs with small proteins. The analysis provides insights into the future development of more sophisticated and fully automated AI methods in cryo-EM particle recognition.

Biochemistry & Molecular Biology↗

DOE OSTI2025

National Energy Education Development Project (NEED Project) (CRADA Final Report)

The U.S. Department of Energy Building Technologies Office (BTO) funds student competitions that introduce students to careers in the building sciences and increase public awareness around high-performance buildings to support the goal of developing, demonstrating, and accelerating the adoption of cost-effective technologies, techniques, tools, and services that enable high-performing, energy-efficient and demand-flexible residential and commercial buildings in both the new and existing buildings markets. The U.S. Department of Energy Solar Decathlon® (DOE/SD) is a flagship, high-visibility international competition started in 2002 that advances the goals of BTO by introducing students to building science careers; educating students and the public about the latest technologies and materials in high-performance buildings; encouraging student-led projects and research centered around building science; and demonstrating to the public the comfort and savings of homes that combine energy-efficient construction, home systems, appliances and innovative design with onsite renewable energy production. SD is a collegiate competition, comprising 10 contests, that challenges student teams to design and build highly efficient and innovative buildings powered by renewable energy. The winners will be those teams that best blend architectural and engineering excellence with innovation, market potential, building efficiency, and smart energy production. Solar Decathlon is comprised of two Challenges – Design Challenge (annual) and Build Challenge (biennial). The National Renewable Energy Laboratory (NREL) provides competition management for Solar Decathlon. NREL and Participant establish this CRADA to enable the success of the overall Solar Decathlon program by managing sponsorship funds and creating a K12 education program. Participant is to act as an Education Partner to Solar Decathlon, which includes: 1) accepting and dispersing sponsorship funds for DOE/SD; and 2) providing K12 education program to support Solar Decathlon Competition Events in April each year.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Integration of a real-time orientation measurement system for a real-time evaluator (RTE) to measure the position and orientation of crane-lifted components

Prefabrication of building components holds the potential to revolutionize the construction industry. Prefabrication consists of manufacturing building components, modules, and other elements in a factory to be shipped and installed on a construction site. Prefabricated components have been produced for various applications including precast concrete panels for new construction and exterior wall retrofits. The manufacturing process has seen much innovation in recent years; however, the installation process has seen minimal advancements. A real-time evaluator (RTE) was developed to reduce the installation cost of prefabricated components by reducing installation time, decreasing rework, and improving accuracy. The RTE uses off-the-shelf hardware and novel algorithms to assist erectors with component installation by measuring the real-time positions of connections and prefabricated components, providing installation guidance through a graphical user interface, and monitoring the accumulated installation errors. An overview of the RTE and the proposed workflow is presented. Previous on-site demonstrations provided valuable feedback from users on the potential areas for improvement of the system. One common request was real-time measurement of component orientation during lifting, a process that previously required that the component remain stationary while the laser tracker cycled through target prisms. This paper will present the incorporation and testing of a real-time orientation measurement system as it was implemented into the RTE, allowing for measurement of component orientation during movement.

Selvakumar, Balaji [ORNL]↗

NASA NTRS2006

Launching to the Moon, Mars, and Beyond

The U.S. Vision for Space Exploration, announced in 2004, calls on NASA to finish constructing the International Space Station, retire the Space Shuttle, and build the new spacecraft needed to return to the Moon and go on the Mars. By exploring space, America continues the tradition of great nations who mastered the Earth, air, and sea, and who then enjoyed the benefits of increased commerce and technological advances. The progress being made today is part of the next chapter in America's history of leadership in space. In order to reach the Moon and Mars within the planned timeline and also within the allowable budget, NASA is building upon the best of proven space transportation systems. Journeys to the Moon and Mars will require a variety of vehicles, including the Ares I Crew Launch Vehicle, the Ares V Cargo Launch Vehicle, the Orion Crew Exploration Vehicle, and the Lunar Surface Access Module. What America learns in reaching for the Moon will teach astronauts how to prepare for the first human footprints on Mars. While robotic science may reveal information about the nature of hydrogen on the Moon, it will most likely tale a human being with a rock hammer to find the real truth about the presence of water, a precious natural resource that opens many possibilities for explorers. In this way, the combination of astronauts using a variety of tools and machines provides a special synergy that will vastly improve our understanding of Earth's cosmic neighborhood.

Dumbacher, Daniel L.↗

NASA NTRS2016

Photonic Integrated Circuit (PIC) Device Structures: Background, Fabrication Ecosystem, Relevance to Space Systems Applications, and Discussion of Related Radiation Effects

Electronic integrated circuits are considered one of the most significant technological advances of the 20th century, with demonstrated impact in their ability to incorporate successively higher numbers transistors and construct electronic devices onto a single CMOS chip. Photonic integrated circuits (PICs) exist as the optical analog to integrated circuits; however, in place of transistors, PICs consist of numerous scaled optical components, including such "building-block" structures as waveguides, MMIs, lasers, and optical ring resonators. The ability to construct electronic and photonic components on a single microsystems platform offers transformative potential for the development of technologies in fields including communications, biomedical device development, autonomous navigation, and chemical and atmospheric sensing. Developing on-chip systems that provide new avenues for integration and replacement of bulk optical and electro-optic components also reduces size, weight, power and cost (SWaP-C) limitations, which are important in the selection of instrumentation for specific flight projects. The number of applications currently emerging for complex photonics systems-particularly in data communications-warrants additional investigations when considering reliability for space systems development. This Body of Knowledge document seeks to provide an overview of existing integrated photonics architectures; the current state of design, development, and fabrication ecosystems in the United States and Europe; and potential space applications, with emphasis given to associated radiation effects and reliability.

Body of Knowledge (BOK)↗

NASA NTRS1984

Impact of lunar and planetary missions on the space station

The impacts upon the growth space station of several advanced planetary missions and a populated lunar base are examined. Planetary missions examined include sample returns from Mars, the Comet Kopff, the main belt asteroid Ceres, a Mercury orbiter, and a saturn orbiter with multiple Titan probes. A manned lunar base build-up scenario is defined, encompassing preliminary lunar surveys, ten years of construction, and establishment of a permanent 18 person facility with the capability to produce oxygen propellant. The spacecraft mass departing from the space station, mission Delta V requirements, and scheduled departure date for each payload outbound from low Earth orbit are determined for both the planetary missions and for the lunar base build-up. Large aerobraked orbital transfer vehicles (OTV's) are used. Two 42 metric ton propellant capacity OTV's are required for each the the 68 lunar sorties of the base build-up scenario. The two most difficult planetary missions (Kopff and Ceres) also require two of these OTV's. An expendable lunar lander and ascent stage and a reusable lunar lander which uses lunar produced oxygen are sized to deliver 18 metric tons to the lunar surface. For the lunar base, the Space Station must hangar at least two non-pressurized OTV's, store 100 metric tons of cryogens, and support an average of 14 OTV launch, return, and refurbishment cycles per year. Planetary sample return missions require a dedicated quarantine module.

Source record↗

NASA NTRS2008

The New LOTIS Test Facility

The Large Optical Test and Integration Site (LOTIS) at the Lockheed Martin Space Systems Company in Sunnyvale, CA is designed for the verification and testing of optical systems. The facility consists of an 88 foot temperature stabilized vacuum chamber that also functions as a class 10k vertical flow cleanroom. Many problems were encountered in the design and construction phases. The industry capability to build large chambers is very weak. Through many delays and extra engineering efforts, the final product is very good. With 11 Thermal Conditioning Units and precision RTD s, temperature is uniform and stable within 1oF, providing an ideal environment for precision optical testing. Within this chamber and atop an advanced micro-g vibration-isolation bench is the 6.5 meter diameter LOTIS Collimator and Scene Generator, LOTIS alignment and support equipment. The optical payloads are also placed on the vibration bench in the chamber for testing. This optical system is designed to operate in both air and vacuum, providing test imagery in an adaptable suite of visible/near infrared (VNIR) and midwave infrared (MWIR) point sources, and combined bandwidth visible-through-MWIR point sources, for testing of large aperture optical payloads. The heart of the system is the LOTIS Collimator, a 6.5m f/15 telescope, which projects scenes with wavefront errors <85 nm rms out to a 0.75 mrad field of view (FOV). Using field lenses, performance can be extended to a maximum field of view of 3.2 mrad. The LOTIS Collimator incorporates an extensive integrated wavefront sensing and control system to verify the performance of the system.

Bell, R. M.↗

NASA NTRS2016

Theoretical Aeroacoustics: Compiled Mathematical Derivations of Fereidoun 'Feri' Farassat

Dr. Fereidoun 'Feri' Farassat was a theoretical aero-acoustician at the National Aeronautics and Space Administration (NASA) Langley Research Center. This book contains technical derivations, notes, and classes that Dr. Farassat produced during his professional career. The layout of the book has been carefully crafted so that foundational ideas through advanced theories, which altered the technical discipline of aeroacoustics, build upon one another. The book can be used to understand the theories of acoustics and learn one contemporary aeroacoustic prediction approach made popular by Dr. Farassat. Most importantly, this book gives the general reader insight into how one of NASA's best aeroacoustics theoreticians thought, constructed, and solved problems throughout his career.

Miller, Steven A. E.↗

DOE OSTI2024

LAMP DTL Scoping Studies (Technical Report)

The present studies are based on the preliminary design efforts, and on the Scoping Studies of the “Strawman” design of LAMP front-end upgrade, referred in the text below to as “Feb.2024 Iteration”, presented in. The main accomplishment of present studies was substantial increase of the fidelity of the beam dynamics simulations in the proposed drift tube linac (DTL). The main accent was on development of the methodology for calculation of the longitudinal (synchrotron) and transverse (betatron) oscillations frequencies (phase advance per focusing period) values and providing the accelerating structure focusing lattice that has safe parameters of such oscillations to avoid unwanted emittance growth and possible beam halo formation. The resulting values of the oscillations phase advances are presented in Table 1, and in Figure 5 in the main body of the report. Special efforts were made to achieve the RF power consumption within limits of the existing RF power system and make sure that DTL fits in the existing tunnel. The LAMP scope does not suggest any additional building and/or tunnel construction. Table 1 summarizes some of these results, as well as Table 3 in the main body of the report.

43 PARTICLE ACCELERATORS↗

NASA NTRS1995

NASA wiring for space applications program test results

The electrical power wiring tests results from the NASA Wiring for Space Applications program are presented. The goal of the program was to develop a base for the building of a lightweight, arc track-resistant electrical wiring system for aerospace applications. This new wiring system would be applied to such structures as pressurized modules, trans-atmospheric vehicles, LEO/GEO environments, and lunar and Martian environments. Technological developments from this program include the fabrication of new insulating materials, the production of new wiring constructions, an improved system design, and an advanced circuit protection design.

Stavnes, Mark↗

DOE OSTI2025

Future Opportunities for LWR Irradiations in US Test Reactors

After several years of relatively low activity in the field of Light Water Reactor (LWR) fuel development, the Department of Energy again began to engage in developing new fuel technologies and irradiation performance data prompted by the Fukushima Daichi nuclear accidents. New competencies for irradiation testing in material test reactors in the United States began to be developed at this time using the Advanced Test Reactor (ATR), High Flux Isotope Reactor (HFIR), Massachusetts Institute of Technology Reactor (MITR), and the Transient Reactor Test Facility (TREAT). Capsules for testing fuel and cladding materials in ATR and HFIR were deployed, a Pressurized Water Reactor (PWR) condition loop for testing fuel rods was established in ATR, cladding corrosion studies were performed using a water loop in MITR, and TREAT pulse testing capabilities were commissioned for fuel rods in water capsules. The more recent and unexpected closure of the Halden Boiling Water Reactor (HBWR) also prompted further investments in Loss of Coolant Accident (LOCA) testing capabilities at TREAT. New configurations of these test devices show further potential in enhanced steam condition control and other investigations are building toward a flowing water loop for testing transient to dryout conditions. The closure of HBWR also prompted a major project currently underway to construct additional water loops in ATR where a novel approach is being pursued to enable Boiling Water Reactor (BWR) conditions. A meaningful collaborative project was awarded to MITR which, amidst an unexpected major overhaul of the reactor, has expanded cladding corrosion test capabilities at MITR. New explorations have led to methods for unique experiments at HFIR including channel box irradiations. New device developments are also bridging toward future potential for instrumented capsule irradiation tests in ATR and HFIR. Finally, a new project referred to as the System Physics Advanced Reactor Critical facility (SPARC) is gaining traction towards a large zero-power reactor able to produce physics validation data for LWR fuel bundle designs with increased enrichment and enhanced absorbers for 24-month operation cycles. This paper provides a brief summary of the status of these irradiation testbed capabilities with an emphasis on current efforts toward future capabilities to obtain new data and maximize the performance potential of LWR fuel technologies.

Woolstenhulme, Nicolas [Idaho National Laboratory ↗

DOE OSTI2024

Fuel‐Driven π‐Conjugated Superstructures to Form Transient Conductive Hydrogels

Despite advances in creating dissipative materials with transient properties, such as hydrogels and active droplets, their application remains confined to temporal changes in structural properties. Developing out-of-equilibrium materials whose electronic functions are parameterized by a chemical reaction cycle is challenging. Yet, this class of materials is required to construct biomimetic materials. In contrast to traditional chemical reaction cycles that exploit molecularly dissolved building blocks at thermodynamic equilibrium, we show that fiber structures derived from reactive naphthalene diimide (NDI) building blocks can be used as resting states to form far-from-equilibrium conductive hydrogels after the addition of chemical fuels. Upon fueling the NDI-derived fibers, a dual-component activation and deactivation pathway is deduced by kinetic analysis and is absent when using a molecularly dissolved resting state. Investigating the solid-state morphologies of the structures formed throughout the fuel-driven reaction cycle using cryo-EM reveals that the resting thermodynamic fibers evolve to transient thicker fibrils and layered superstructures. We show that the transient redox-active hydrogels exhibit a nearly threefold increase in electrical conductivity upon fuel consumption before reverting to their original value over hours. In conclusion, these far-from-equilibrium materials are potential candidates in applications such as programmable biorobotics and chemical computing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Modular Subsurface Sensors and Integrated Software for Advanced Subsurface Characterization and Monitoring using Unoccupied Vehicles

The advent and subsequent proliferation of autonomous airborne, waterborne, and groundbased vehicles (i.e., “drones”) promises to broadly transform the geosciences and associated industries, including fossil energy exploration and development, mineral resource exploration and development, water-resource management, and environmental remediation. For geophysical characterization and monitoring, the prospect of programming highly repeatable and low-cost drone missions for subsurface imaging will allow for deployments in hazardous and previously inaccessible areas. Coupled with autonomous workflows for data processing, management, and visualization, drone-based geophysical characterization and monitoring will enable unprecedented, real-time insight into diverse subsurface properties and processes of scientific and engineering importance. Toward this end, the objectives of this Lab Directed Research and Development (LDRD) project were to develop new (1) instrumentation for dronebased electromagnetic induction (EMI) geophysical imaging, including separated transmitter and receivers and associated electronics, (2) software for real-time data telemetry, processing, management, and visualization. Although EMI has been previously deployed using unoccupied aerial systems (UASs), these applications failed to capitalize on the game-changing capabilities of drone platforms. Whereas drone-based data acquisition allows for collection of rich, three-dimensional (3D) multi-offset/multi-angle configurations between transmitters and receivers, past efforts have relied on conventional instrumentation that was designed for ground-based data collection with the transmitter and a single receiver housed in the same unit; nor did these previous applications demonstrate real-time delivery of results to support rapid management decisions in the field. In this 1-year project, we (1) designed and constructed new lightweight independent transmitter and receiver antenna platforms that communicate with a laptop computer; (2) developed software to control data acquisition, manage/transfer data, and visualize data as its collected; and (3) demonstrated the operation of the new hardware and software systems in a ground-based field test. Our work entails major technological advances for EMI and established a foundation on which to build a new drone-based, real-time geophysical EMI imaging capability to support diverse challenges facing the nation.

47 OTHER INSTRUMENTATION↗

NASA NTRS2017

Development of Mission Adaptive Digital Composite Aerostructure Technologies (MADCAT)

This paper reviews the development of the Mission Adaptive Digital Composite Aerostructures Technologies (MADCAT) v0 demonstrator aircraft, utilizing a novel aerostructure concept that combines advanced composite materials manufacturing and fabrication technologies with a discrete construction approach to achieve high stiffness-to-density ratio ultra-light aerostructures that provide versatility and adaptability. This revolutionary aerostructure concept has the potential to change how future air vehicles are designed, built, and flown, with dramatic reductions in weight and manufacturing complexity the number of types of structural components needed to build air vehicles while enabling new mission objectives. We utilize the innovative digital composite materials and discrete construction technologies to demonstrate the feasibility of the proposed aerostructure concept, by building and testing a scaled prototype UAV, MADCAT v0. This paper presents an overview of the design and development of the MADCAT v0 flight demonstrator.

Digital composite↗

NASA NTRS2021

Part II: FY20 CIF Annual Report - LAPS: Lunar Autonomous Positioning System

This project concerns construction of an orbital and ground resource network that provides Position, Navigation, and Timing (PNT) services for lunar surface operations. While functionally similar to Global Navigation Satellite Systems (GNSS) for Earth, this system will instead build an automated PNT framework utilizing limited infrastructure on board orbiting assets along with a controlled number of highly accurate assets, or anchor nodes. The goal is to use advanced algorithms to autonomously coordinate on demand or as needed asset participation to achieve orbit determination and time synchronization of accuracy sufficient for end-user localization. Other proposed lunar PNT solutions, such as weak signal GPS, will not meet many mission localization requirements without additional user INS augmentation and a dedicated GNSS constellation would require prohibitive infrastructure development. This proposed effort, the Lunar Autonomous Positioning System (LAPS), instead offers a design that could be deployed in the near term and is facilitated by accessible hardware technology.

Kelley Hashemi↗

NASA NTRS1992

Space Station Freedom as an engineering experiment station: An overview

In this presentation, the premise that Space Station Freedom has great utility as an engineering experiment station will be explored. There are several modes in which it can be used for this purpose. The most obvious are space qualification, process development, in space satellite repair, and materials engineering. The range of engineering experiments which can be done at Space Station Freedom run the gamut from small process oriented experiments to full exploratory development models. A sampling of typical engineering experiments are discussed in this session. First and foremost, Space Station Freedom is an elaborate experiment itself, which, if properly instrumented, will provide engineering guidelines for even larger structures which must surely be built if humankind is truly 'outward bound.' Secondly, there is the test, evaluation and space qualification of advanced electric thruster concepts, advanced power technology and protective coatings which must of necessity be tested in the vacuum of space. The current approach to testing these technologies is to do exhaustive laboratory simulation followed by shuttle or unmanned flights. Third, the advanced development models of life support systems intended for future space stations, manned mars missions, and lunar colonies can be tested for operation in a low gravity environment. Fourth, it will be necessary to develop new protective coatings, establish construction techniques, evaluate new materials to be used in the upgrading and repair of Space Station Freedom. Finally, the industrial sector, if it is ever to build facilities for the production of commercial products, must have all the engineering aspects of the process evaluated in space prior to a commitment to such a facility.

Rose, M. Frank↗

NASA NTRS1998

Heat Conduction in Ceramic Coatings: Relationship Between Microstructure and Effective Thermal Conductivity

Analysis of the effective thermal conductivity of ceramic coatings and its relation to the microstructure continued. Results (obtained in Task 1) for the three-dimensional problem of heat conduction in a solid containing an inclusion (or, in particular, cavity - thermal insulator) of the ellipsoidal shape, were further advanced in the following two directions: (1) closed form expressions of H tensor have been derived for special cases of ellipsoidal cavity geometry: spheroid, crack-like spheroidal cavity and needle shaped spheroidal cavity; (2) these results for one cavity have been incorporated to construct heat energy potential for a solid with many spheroidal cavities (in the approximation of non-interacting defects). This problem constitutes a basic building block for further analyses.

Kachanov, Mark↗

DOE OSTI2026

A Permanently Porous Chalcogen-Bonded Organic Framework

The nature of connectivity between constituent atomic or molecular building blocks is fundamental in shaping the properties and functionality of materials. The extrapolation of emergent interatomic interactions to enable functional materials has driven transformative technological advancements. However, the bonding interactions used in material design have been largely static since the emergence of dynamic covalent chemistry ~30 years ago. Here we demonstrate that non-covalent chalcogen bonding (Ch-bonding) is a distinct mode of interatomic connectivity for constructing functional materials by design. This is established by leveraging self-complementary assembly of 1,2,5-telluradiazole moieties to construct a honeycomb-type permanently porous Ch-bonded organic framework, assembled and stabilized solely through non-covalent Te...N contacts. Empirical and computational studies of electronic structure, structural healing and lattice dynamics highlight the pi-type electronic communication, controlled assembly and modulated lattice dynamics in Trip3Tez-I arising directly from the unique nature of the Te...N Ch-bonding that holds substantial implications for next generation crystalline semiconductors. In addition to introducing a distinct class of permanently porous frameworks, this work establishes Ch-bonding as a programmable molecular tool for constructing functional materials with distinct properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗