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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Machine learning for domain transfer between simulated and experimental 2D X-ray diffraction patterns using generative adversarial networks

X-ray diffraction (XRD) is a well-established technique for analyzing materials at an atomic level. Dynamic compression experiments (DCE), in which materials are subject to extreme pressures, can provide fundamental understanding to pressure-induced phase transitions and compression of the crystal lattice. The analysis of XRD patterns from highly compressed samples is non-trivial given the sparsity of data, high experimental costs, and the fact that the data is often marred with X-ray background and other artifacts. While accurate computational frameworks exist, they solve the forward problem—from structures and orientations to XRD patterns. Solving the inverse problem for 2D experimental diffraction patterns is currently a complex manual process of matching and comparing experimentally observed patterns to computationally generated ones. Machine learning is a promising tool for automating the matching process but often requires data-intensive architectures. Here, in this study, we use a CycleGAN to translate the domain of limited experimental data to a domain in which there is readily available simulated data. This domain shift allows data-intensive machine learning models that have only been trained on simulated XRD patterns to be used in the analysis of experiments.

Brozak, Samantha Jean [Sandia National Laboratorie↗
DOE OSTI2025

Extracting Material Property Measurements from Scientific Literature with Limited Annotations

Extracting material property data from scientific text is pivotal for advancing data-driven research in chemistry and materials science; however, the extensive annotation effort required to produce training data for named entity recognition (NER) models for this task often makes it a barrier to extracting specialized data sets. Here, in this work, we present a comparative study of the conventional, supervised NER methodology to alternative few-shot learning architectures and large language model (LLM)-based approaches that mitigate the need to label large training data sets. We find that the best-performing LLM (GPT-4o) not only excels in directly extracting relevant material properties based on limited examples but also enhances supervised learning through data augmentation. We supplement our findings with error and data quality assessments to provide a nuanced understanding of factors that impact property measurement extraction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Utilizing Machine Learning to Improve Neutralization Potency of an HIV-1 Antibody Targeting the gp41 N-Heptad Repeat

The N-heptad repeat (NHR) of the HIV-1 gp41 prehairpin intermediate (PHI) is an attractive potential vaccine target with high sequence conservation across diverse strains. However, despite the potency of NHR-targeting peptides and clinical efficacy of the NHR-targeting entry inhibitor enfuvirtide, no potently neutralizing NHR-directed monoclonal antibodies (mAbs) nor antisera have been identified or elicited to date. The lack of potent NHR-binding mAbs both dampens enthusiasm for vaccine development efforts at this target and presents a barrier to performing passive immunization experiments with NHR-targeting antibodies. To address this challenge, we previously developed an improved variant of the NHR-directed mAb D5, called D5_AR, which is capable of neutralizing diverse tier-2 viruses. Building on that work, here we present the 2.7Å-crystal structure of D5_AR bound to NHR mimetic peptide IQN17. We then utilize protein language models and supervised machine learning to generate small (n < 100) libraries of D5_AR variants that are subsequently screened for improved neutralization potency. We identify a variant with 5-fold improved neutralization potency, D5_FI, which is the most potent NHR-directed monoclonal antibody characterized to date and exhibits broad neutralization of tier-2 and −3 pseudoviruses as well as replicating R5 and X4 challenge strains. Additionally, our work highlights the ability of protein language models to efficiently identify improved mAb variants from relatively small libraries.

Biopolymers↗
DOE OSTI2024

DiffESM: Conditional Emulation of Temperature and Precipitation in Earth System Models With 3D Diffusion Models

Earth system models (ESMs) are essential for understanding the interaction between human activities and the Earth's climate. However, the computational demands of ESMs often limit the number of simulations that can be run, hindering the robust analysis of risks associated with extreme weather events. While low-cost climate emulators have emerged as an alternative to emulate ESMs and enable rapid analysis of future climate, many of these emulators only provide output on at most a monthly frequency. This temporal resolution is insufficient for analyzing events that require daily characterization, such as heat waves or heavy precipitation. We propose using diffusion models, a class of generative deep learning models, to effectively downscale ESM output from a monthly to a daily frequency. Trained on a handful of ESM realizations, reflecting a wide range of radiative forcings, our DiffESM model takes monthly mean precipitation or temperature as input, and is capable of producing daily values with statistical characteristics close to ESM output. Combined with a low-cost emulator providing monthly means, this approach requires only a small fraction of the computational resources needed to run a large ensemble. We evaluate model behavior using a number of extreme metrics, showing that DiffESM closely matches the spatio-temporal behavior of the ESM output it emulates in terms of the frequency and spatial characteristics of phenomena such as heat waves, dry spells, or rainfall intensity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database

Abstract Understanding lanthanide coordination chemistry can help develop new ligands for more efficient separation of lanthanides for critical materials needs. The Cambridge Structural Database (CSD) contains tens of thousands of single crystal structures of lanthanide complexes that can serve as a training ground for both fundamental chemical insights and future machine learning and generative artificial intelligence models. This work aims to understand the currently available structures of lanthanide complexes in CSD by analyzing the coordination shell, donor types, and ligand types, from the perspective of rare-earth element (REE) separations. We obtain four sets of lanthanide complexes from CSD: Subset 1, all Ln-containing complexes (49472 structures); Subset 2, mononuclear Ln complexes (27858 structures); Subset 3, mononuclear Ln complexes without cyclopentadienyl ligands (Cp) (26156 structures); Subset 4, Ln complexes with at least one 1,10-phenanthroline (phen) or its derivative as a coordinating ligand (2226 structures). The subsequent analysis of lanthanide complexes in these subsets examines the trends in coordination numbers and first shell distances as well as identifies and characterizes the ligands and donor groups. In addition, examples of Ln-complexes with commercially available complexants and phen-based ligands are interrogated in detail. This systematic investigation lays the groundwork for future data-driven ligand designs for REE separations based on the structural insights into the lanthanide coordination chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Universal energy-speed-accuracy trade-offs in driven nonequilibrium systems

The connection between measure theoretic optimal transport and dissipative nonequilibrium dynamics provides a language for quantifying nonequilibrium control costs, leading to a collection of thermodynamic speed limits, which rely on the assumption that the target probability distribution is perfectly realized. This is almost never the case in experiments or numerical simulations, so here we address the situation in which the external controller is imperfect. We obtain a lower bound for the dissipated work in generic nonequilibrium control problems that (1) is asymptotically tight and (2) matches the thermodynamic speed limit in the case of optimal driving. Along with analytically solvable examples, we refine this imperfect driving notion to systems in which the controlled degrees of freedom are slow relative to the nonequilibrium relaxation rate, and identify independent energy contributions from fast and slow degrees of freedom. Furthermore, we develop a strategy for optimizing minimally dissipative protocols based on optimal transport flow matching, a generative machine learning technique. Furthermore, this latter approach ensures the scalability of both the theoretical and computational framework we put forth. Crucially, we demonstrate that we can compute the terms in our bound numerically using efficient algorithms from the computational optimal transport literature and that the protocols we learn saturate the bound.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Bridging the Gap Between LLMs and LNS with Dynamic Data Format and Architecture Codesign

Deep neural networks (DNNs) have achieved tremendous success in the past few years. However, their training and inference demand exceptional computational and memory resources. Quantization has been shown as an effective approach to mitigate the cost, with the mainstream data types reduced from FP32 to FP16/BF16 and recently FP8 in the latest NVIDIA H100 GPUs. With increasingly aggressive quantization, however, the conventional floating-point formats suffer from limited precision in representing numbers around zero. Recently, NVIDIA demonstrated the potential of using a Logarithmic Number System (LNS) for the next generation of tensor cores. While LNS mitigates the hurdles in representing small numbers, in this work we observed a mismatch between LNS and the emerging Large Language Models (LLM), where LLM exhibits significant outliers when directly adopting the LNS format. In this paper, we present a data-format/architecture codesign to bright this gap. On the format side, we propose a dynamic LNS format to flexibly represent outliers at a higher precision, by exploiting asymmetry in the LNS representation and identifying outliers through a per-vector basis. On the architecture side, for demonstration, we realize the dynamic LNS format in a systolic array, which can handle the irregularity of the outliers at runtime. We implement our approach on an Alveo U280 FPGA as a prototype. Experimental results show that our design can effectively handle the outliers and resolve the mismatch between LNS and LLM, contributing to an accuracy improvement of 15.4% and 16% over the floating-point and the original LNS baselines, using four state-of-the-art LLM models. Our observation and design lay a solid foundation for the large-scale adoption of the LNS format in the next-generation deep learning hardware.

Haghi, Pouya↗
DOE OSTI2024

Adaptive Quantum Generative Training using an Unbounded Loss Function

We propose a generative quantum learning algorithm using the Adaptive Derivative-Assembled Problem Tailored ansatz (ADAPT) framework in which the loss function to be minimized is the maximal quantum Rényi divergence of order two, an unbounded function that mitigates barren plateaus which inhibit training variational circuits. We benchmark this method against other state-of-the-art adaptive algorithms by learning random two-local thermal states. We perform numerical experiments of up to 12 qubits comparing our method learning algorithms that use linear objective functions and show that Rényi-ADAPT is capable of constructing shallow quantum circuits competitive with existing methods, while the gradients remain favorable resulting from the maximal Rényi divergence loss function.

quantum algorithms, quantum machine learning, quan↗
DOE OSTI2024

Simulating the CMS High Granularity Calorimeter with ML

Detector simulation is a key component of physics analysis and related activities in CMS. In the upcoming High Luminosity LHC era, simulation will be required to use a smaller fraction of computing in order to satisfy resource constraints. At the same time, CMS will be upgraded with the new High Granularity Calorimeter (HGCal), which requires significantly more resources to simulate than the existing CMS calorimeters. This computing challenge motivates the use of generative machine learning models as surrogates to replace full physics-based simulation. We study the application of state-of-the-art diffusion models to simulate particle showers in the CMS HGCal. We will discuss methods to overcome the challenges posed by the high-dimensional, irregular geometry of the HGCal. The quality of the showers produced by the diffusion model will be assessed by comparison to the full GEANT4-based simulation. The increase in simulation throughput will be quantified and methods to accelerate the diffusion model inference will also be discussed.

Amram, Oz↗
NASA NTRS1993

Kennedy Space Center processing of Shuttle small payloads

There are many steps involved in preparing a payload for a mission into space on the Space Shuttle. Operations at the John F. Kennedy Space Center (KSC) are the last of those steps for the hardware before the payload is launched. To assure a successful and efficient KSC processing flow, a great deal of planning between the Robert H. Goddard Space Flight Center (GSFC) and KSC personnel is required before the payload arrives at KSC. After arrival, pre-flight operations occur between payload personnel, GSFC personnel, and KSC personnel for integration of the payload into its carrier (if required), in preparation for installation into a Orbiter. Once installed into an Orbiter, final test(s), checkout, and close-out of the payload is performed by GSFC and KSC personnel before launch. Mission support varies depending on the payload flying, but once the mission is complete and the Orbiter has returned to KSC, post-flight operations begin. This usually involves a reverse flow of the pre-flight operations. KSC operations conclude when the payload, its ground support equipment (GSE), and personnel depart KSC. A list of lessons learned is generated at the end of each payload flow, to avoid repeating the same mistakes (if any) for the next payload or for multiple repeat flights of the same payload. Always monitored are planned changes that may affect the payloads, GSE, KSC facilities, payload personnel, GSFC personnel, and/or KSC personnel.

Haddad, Michael E.↗
NASA NTRS2002

A New Look at NASA: Strategic Research In Information Technology

This viewgraph presentation provides information on research undertaken by NASA to facilitate the development of information technologies. Specific ideas covered here include: 1) Bio/nano technologies: biomolecular and nanoscale systems and tools for assembly and computing; 2) Evolvable hardware: autonomous self-improving, self-repairing hardware and software for survivable space systems in extreme environments; 3) High Confidence Software Technologies: formal methods, high-assurance software design, and program synthesis; 4) Intelligent Controls and Diagnostics: Next generation machine learning, adaptive control, and health management technologies; 5) Revolutionary computing: New computational models to increase capability and robustness to enable future NASA space missions.

Alfano, David↗
NASA NTRS2005

Next Generation Launch Technology Program Lessons Learned

In November 2002, NASA revised its Integrated Space Transportation Plan (ISTP) to evolve the Space Launch Initiative (SLI) to serve as a theme for two emerging programs. The first of these, the Orbital Space Plane (OSP), was intended to provide crew-escape and crew-transfer functions for the ISS. The second, the NGLT Program, developed technologies needed for safe, routine space access for scientific exploration, commerce, and national defense. The NGLT Program was comprised of 12 projects, ranging from fundamental high-temperature materials research to full-scale engine system developments (turbine and rocket) to scramjet flight test. The Program included technology advancement activities with a broad range of objectives, ultimate applications/timeframes, and technology maturity levels. An over-arching Systems Engineering and Analysis (SE&A) approach was employed to focus technology advancements according to a common set of requirements. Investments were categorized into three segments of technology maturation: propulsion technologies, launch systems technologies, and SE&A.

Cook, Stephen↗
NASA NTRS2005

Acquisition of Autonomous Behaviors by Robotic Assistants

Our research achievements under the NASA-JSC grant contributed significantly in the following areas. Multi-agent based robot control architecture called the Intelligent Machine Architecture (IMA) : The Vanderbilt team received a Space Act Award for this research from NASA JSC in October 2004. Cognitive Control and the Self Agent : Cognitive control in human is the ability to consciously manipulate thoughts and behaviors using attention to deal with conflicting goals and demands. We have been updating the IMA Self Agent towards this goal. If opportunity arises, we would like to work with NASA to empower Robonaut to do cognitive control. Applications 1. SES for Robonaut, 2. Robonaut Fault Diagnostic System, 3. ISAC Behavior Generation and Learning, 4. Segway Research.

Peters, R. A., II↗
NASA NTRS2012

Dressing for Altitude: U.S. Aviation Pressure Suits--Wiley Post to Space Shuttle

Since its earliest days, flight has been about pushing the limits of technology and, in many cases, pushing the limits of human endurance. The human body can be the limiting factor in the design of aircraft and spacecraft. Humans cannot survive unaided at high altitudes. There have been a number of books written on the subject of spacesuits, but the literature on the high-altitude pressure suits is lacking. This volume provides a high-level summary of the technological development and operational use of partial- and full-pressure suits, from the earliest models to the current high altitude, full-pressure suits used for modern aviation, as well as those that were used for launch and entry on the Space Shuttle. The goal of this work is to provide a resource on the technology for suits designed to keep humans alive at the edge of space. Hopefully, future generations will learn from the hard-fought lessons of the past. NASA is committed to the future of aerospace, and a key component of that future is the workforce. Without these men and women, technological advancements would not be possible. Dressing for Altitude is designed to provide the history of the technology and to explore the lessons learned through years of research in creating, testing, and utilizing today s high-altitude suits. It is our hope that this information will prove helpful in the development of future suits. Even with the closeout of the Space Shuttle and the planned ending of the U-2 program, pressure suits will be needed for protection as long as humans seek to explore high frontiers. The NASA Aeronautics Research Mission Directorate is committed to the training of the current and future aerospace workforce. This book and the other books published by the NASA Aeronautics Research Mission Directorate are in support of this commitment. Hopefully, you will find this book a valuable resource for many years to come.

Jenkins, Dennis R.↗
NASA NTRS2014

Artificial Intelligence Based Control Power Optimization on Tailless Aircraft

Traditional methods of control allocation optimization have shown difficulties in exploiting the full potential of controlling large arrays of control devices on innovative air vehicles. Artificial neutral networks are inspired by biological nervous systems and neurocomputing has successfully been applied to a variety of complex optimization problems. This project investigates the potential of applying neurocomputing to the control allocation optimization problem of Hybrid Wing Body (HWB) aircraft concepts to minimize control power, hinge moments, and actuator forces, while keeping system weights within acceptable limits. The main objective of this project is to develop a proof-of-concept process suitable to demonstrate the potential of using neurocomputing for optimizing actuation power for aircraft featuring multiple independently actuated control surfaces. A Nastran aeroservoelastic finite element model is used to generate a learning database of hinge moment and actuation power characteristics for an array of flight conditions and control surface deflections. An artificial neural network incorporating a genetic algorithm then uses this training data to perform control allocation optimization for the investigated aircraft configuration. The phase I project showed that optimization results for the sum of required hinge moments are improved by more than 12% over the best Nastran solution by using the neural network optimization process.

Gern, Frank↗
NASA NTRS2019

Assessing ISS Habitability Training: A Historical Perspective

Over the lifetime of the International Space Station (ISS) training evolved based on Astronaut feedback, system updates, increased mission duration, and shifting operational goals. This training is a mixture of skill-based instruction and mission specific lessons on many topics. Habitability training specifically focuses on preparing astronauts for the day-to-day needs of living in space such as hygiene, food, sleep, restraints/mobility aids, and housekeeping. In this paper, the authors evaluate the effectiveness of habitability training for Astronaut working on the International Space Station (ISS) over the course of its continuously manned operation since 2000. This involved identifying ISS habitability training changes in lessons objectives and skills between revisions. These identified changes were then compared with relevant Astronaut feedback from post mission debriefs to determine the effectiveness of the changes. Habitability training is essential for Astronauts and has changed and continues to evolve over the course of the ISS. Understanding ISS habitability and how to most effectively train it will generate lessons learned that benefit current ISS operations and future exploration outside of Low Earth Orbit (LEO) to the moon and eventually Mars.

Swarmer, Tiffany M.↗