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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Improvements to MOOSE user workflow through polyhedral elements, automation, and concise physics syntax

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE's broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of NEAMS tools and includes: addition of support for polyhedral elements, incorporation of mesh smoothers for mesh repair, integration of the Physics and ActionComponents systems, expansion of the Convergence system, and exploration of automated input file generation. These five areas of development are fundamental capabilities that will be leveraged by many NEAMS applications.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Computer Vision Pipeline for Image Analysis for Freeze‐Fracture Electron Microscopy: Rosette Cellulose Synthase Complexes Case

In materials science, plant biology, agriculture, and environmental research, the automated analysis of high-magnification, complex microscopy images, such as those generated by freeze-fracture electron microscopy (FF-TEM), remains a critical challenge that limits the scalability of data interpretation. We present a deep learning computer vision pipeline for high-throughput detection and morphological characterization analysis of cellulose synthase complexes (CSCs, or rosettes) in FF-TEM images. The pipeline integrates preprocessing, detection, human-in-the-loop verification, and semantic segmentation to quantify features such as rosette diameter and inter-lobe spacing. The approach was trained and tested on a curated dataset of high-resolution FF-TEM micrographs of Physcomitrium patens, expanded via strategic tiling and augmentation to over 650 images. We compare YOLOv8 and YOLOv9 architectures and demonstrate that YOLOv9 achieves superior performance in both localization accuracy (mAP50-95 = 0.854) and inference speed. The resulting distributions revealed biological variability consistent with prior manual studies, validating the approach for high-throughput applications. Our results show that the pipeline achieves human-expert level accuracy while dramatically reducing analysis time, enabling scalable, reproducible structural characterization of intramembrane protein complexes. The pipeline is broadly applicable to other domains requiring precise interpretation of complex microscopy data and establishes a foundation for future artificial intelligence (AI)-assisted workflows in biological imaging.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Efficient Anomaly Detection Driven By Different Machine Learning Architectures And Models

The rapid growth and ubiquitous adoption of the internet and cyber-physical systems (CPS) have fundamentally transformed modern communication, work, and human-system interactions. While networks now form the backbone of critical digital ecosystems, enabling seamless data transmission across diverse, interconnected systems, this increased connectivity also expands the attack surface, making real-time detection of network intrusions and anomalies a pressing challenge. Detecting unusual activities within network infrastructure requires advanced data traffic analysis to differentiate between legitimate and malicious interactions. Traditional approaches to network anomaly detectionâ??such as rule-based and signature-based systemsâ??often depend on predefined patterns to identify known anomalies, limiting their effectiveness against emerging, stealthy, or previously unseen threats. These conventional methods suffer from high false alarm rates and fail to adapt to the ever-evolving nature of network traffic, particularly in large-scale, decentralized environments where data volume, velocity, and variety are constantly increasing. This dissertation presents artificial intelligence (AI)-driven approaches to anomaly detection that leverage graphics processing unit (GPU)-enabled high-performance computing (HPC) platforms for processing massive network traffic data and monitoring the components of cyber-physical systems (CPS) for potentially hazardous conditions. The research advances several key contributions: (1) Designing efficient machine learning techniques for CPS condition monitoring and anomaly detection; (2) enabling federated learning (FL) frameworks that enable distributed detection while preserving data privacy and system resilience; (3) exploring graph-based methodologies combining graph neural networks (GNN) and graph machine learning (ML) approaches for the Internet of Things (IoT) and automotive network security, and (4) performing distributed edge computing optimizations that integrate FL with scalable technologies for reduced communication overhead. Through extensive experiments, these methodologies demonstrate that complex anomaly detection and condition monitoring tasks can be achieved while balancing computational efficiency and detection accuracy through fine-grained network information processing. The frameworks developed in this research establish a robust foundation for network anomaly detection, providing scalable, adaptive, and privacy-preserving solutions for safeguarding CPS and IoT networks in an increasingly interconnected digital landscape. The practical implications of these research findings are significant, as they can inform the development of next-generation network security systems and contribute to the protection of critical infrastructure against sophisticated cyber attacks.

Marfo, William↗
DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗
DOE OSTI2024

Automatic Loss Factor Modeling and Attribution on Unlabeled PV Energy Data

We present a novel approach for modeling the loss factors of photovoltaic power generation systems (PV systems). This method is a white-box machine learning model built on convex optimization that is fast, interpretable, and auditable. It takes as an input the measured daily energy produced by the system, over a multi-year period, and returns a multiplicative decomposition model of the daily energy signal and full attribution of the total energy loss to each feature. The methods section of this paper has two major components: (1) the description of the signal decomposition (SD) model, expressed in the SD framework, and (2) the attribution of total energy losses via Shapley values. We validate the method on synthetic and open-source data sets and compare to similar methods from the literature.

artificial intelligence↗
DOE OSTI2025

IM3 Data Center Driven Grid Stress Dataset for the U.S. Western Interconnection

This dataset provides projected grid stress and reliability results (including all model inputs and outputs from an open-source grid operations modeling framework - GO), for the Integrated Multisector, Multiscale Modeling (IM3) project, under varying levels of data center demand growth between 2025 and 2035 in the U.S. Western Interconnection. The scenarios and sensitivity experiments are combinations of different data center demand growth rates and energy, weather, population and economic pathways. Data center demand growth projections were sourced from the Electric Power Research Institute (EPRI). The data center demand growth projection names are: Low (3.71% annual data center demand growth) Moderate (5% annual data center demand growth) High (10% annual data center demand growth) Higher (15% annual data center demand growth) Energy, weather, population and economic pathways are informed by two Shared Socioeconomic Pathways (SSP3 and SSP5) and two Representative Concentration Pathways (RCP4.5 and RCP8.5) following the hotter general circulation model (GCM) forcing group from a set of perturbed thermodynamics simulations. The resulting pathway names are: rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 The main scenarios and sensitivity experiments are detailed below. Reference scenario: The projected grid stress and reliability results for the U.S. Western Interconnection from a previous study. This scenario does not consider data center demand growth explicitly. Data center scenario: Building on the reference scenario, this scenario considers various data center growth rates and how they impact the U.S. Western Interconnection. Data center loads are modeled as flat 8760-hr profiles. This scenario does not consider new generation and transmission capacities specifically designed to meet the new data center demands. The related folder is named "flat". Delayed generator retirements sensitivity experiment: Building on the data center scenario, this experiment explores the impact of different levels of natural gas and nuclear generator retirement delays. The resulting scenario names are: (1) postponing 100% nuclear retirements; (2) postponing 100% nuclear and 25% natural gas retirements; (3) postponing only 50% natural gas retirements; (4) postponing 100% nuclear and 50% natural gas retirements; (5) postponing 100% nuclear and 75% natural gas retirements; and (6) postponing 100% nuclear and 100% natural gas retirements. The related folder names are: no_gen_retire_0_gas, no_gen_retire_25_gas, no_gen_retire_50_gas, no_gen_retire_50_gas_only, no_gen_retire_75_gas, and no_gen_retire_100_gas. Demand response through curtailment sensitivity experiment: Building on the data center scenario, this experiment explores the impact of different participation and compensation levels of data center demand response. The resulting scenario names are: (1) 5% demand available for curtailment with 750 $/MWh compensation; (2) 5% demand available for curtailment with 500 $/MWh compensation; (3) 5% demand available for curtailment with 250 $/MWh compensation; (4) 15% demand available for curtailment with 750 $/MWh compensation; (5) 15% demand available for curtailment with 500 $/MWh compensation; and (6) 15% demand available for curtailment with 250 $/MWh compensation. The related folder names are: dr_cost_250_drup_0_drdown_5, dr_cost_250_drup_0_drdown_15, dr_cost_500_drup_0_drdown_5, dr_cost_500_drup_0_drdown_15, dr_cost_750_drup_0_drdown_5, and dr_cost_750_drup_0_drdown_15. Combination of delayed generator retirements and demand response through curtailment sensitivity experiment: The impact of combining postponing 100% nuclear and 25% natural gas retirements with 5% demand available for curtailment with 750 $/MWh compensation is simulated. The related folder is named "dr_cost_750_drup_0_drdown_5_nuc_100_gas_25". Please refer to the README file for a detailed description of the dataset including individual files and references.

Artificial Intelligence↗
DOE OSTI2025

Molecular property prediction for very large databases with natural language processing: a case study in ionic liquid design

The prospect of using artificial intelligence (AI) to accurately screen very large databases of compounds for multiple properties has yet to be realized. Here, we explore this possibility using ionic liquids (ILs) which offer unique physicochemical properties and excellent tunability, making them highly versatile solvents for various research applications. Screening millions of potential ILs for the best perfomance for use in specific tasks with experimental methods alone however, is impractical. Further, traditional’ physics-based computational chemistry is hindered by high computational cost. To address this challenge, we leverage a natural language processing (NLP)-based molecular embedding technique with advanced machine learning (ML) models to predict seven key IL properties: viscosity, density, ionic conductivity, surface tension, melting temperature, toxicity, and water solubility. Comprehensive datasets for these properties are obtained, then NLP featurization with Mol2vec is compared with other featurization techniques such as 2D Morgan fingerprints, and 3D quantum chemistry-derived sigma profiles. NLP-based featurization exhibited the best predictive performance, achieving the highest R 2 and lowest RMSE values for all the studied IL properties. Further, we present case studies of how ILs might be screened using combined property criteria for practical cases – lignocellulosic biomass processing, CO 2 capture, and optimal electrolytes for batteries – screening a novel database of ∼10.6 million generated feasible ILs. The results introduce NLP as a powerful tool for engineering many designer solvents with desirable properties for task specific applications.

Mohan, Mood [Oak Ridge National Laboratory (ORNL),↗
NASA NTRS2013

NASA Tech Briefs, January 2013

Topics include: Single-Photon-Sensitive HgCdTe Avalanche Photodiode Detector; Surface-Enhanced Raman Scattering Using Silica Whispering-Gallery Mode Resonators; 3D Hail Size Distribution Interpolation/Extrapolation Algorithm; Color-Changing Sensors for Detecting the Presence of Hypergolic Fuels; Artificial Intelligence Software for Assessing Postural Stability; Transformers: Shape-Changing Space Systems Built with Robotic Textiles; Fibrillar Adhesive for Climbing Robots; Using Pre-Melted Phase Change Material to Keep Payloads in Space Warm for Hours without Power; Development of a Centrifugal Technique for the Microbial Bioburden Analysis of Freon (CFC-11); Microwave Sinterator Freeform Additive Construction System (MS-FACS); DSP/FPGA Design for a High-Speed Programmable S-Band Space Transceiver; On-Chip Power-Combining for High-Power Schottky Diode-Based Frequency Multipliers; FPGA Vision Data Architecture; Memory Circuit Fault Simulator; Ultra-Compact Transputer-Based Controller for High-Level, Multi-Axis Coordination; Regolith Advanced Surface Systems Operations Robot Excavator; Magnetically Actuated Seal; Hybrid Electrostatic/Flextensional Mirror for Lightweight, Large-Aperture, and Cryogenic Space Telescopes; System for Contributing and Discovering Derived Mission and Science Data; Remote Viewer for Maritime Robotics Software; Stackfile Database; Reachability Maps for In Situ Operations; JPL Space Telecommunications Radio System Operating Environment; RFI-SIM: RFI Simulation Package; ION Configuration Editor; Dtest Testing Software; IMPaCT - Integration of Missions, Programs, and Core Technologies; Integrated Systems Health Management (ISHM) Toolkit; Wind-Driven Wireless Networked System of Mobile Sensors for Mars Exploration; In Situ Solid Particle Generator; Analysis of the Effects of Streamwise Lift Distribution on Sonic Boom Signature; Rad-Tolerant, Thermally Stable, High-Speed Fiber-Optic Network for Harsh Environments; Towed Subsurface Optical Communications Buoy; High-Collection-Efficiency Fluorescence Detection Cell; Ultra-Compact, Superconducting Spectrometer-on-a-Chip at Submillimeter Wavelengths; UV Resonant Raman Spectrometer with Multi-Line Laser Excitation; Medicine Delivery Device with Integrated Sterilization and Detection; Ionospheric Simulation System for Satellite Observations and Global Assimilative Model Experiments - ISOGAME; Airborne Tomographic Swath Ice Sounding Processing System; flexplan: Mission Planning System for the Lunar Reconnaissance Orbiter; Estimating Torque Imparted on Spacecraft Using Telemetry; PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils; Multiple-Frame Detection of Subpixel Targets in Thermal Image Sequences; Metric Learning to Enhance Hyperspectral Image Segmentation; Basic Operational Robotics Instructional System; Sheet Membrane Spacesuit Water Membrane Evaporator; Advanced Materials and Manufacturing for Low-Cost, High-Performance Liquid Rocket Combustion Chambers; Motor Qualification for Long-Duration Mars Missions.

Source record↗
DOE OSTI2025

SymbolFit: Automatic Parametric Modeling with Symbolic Regression

We introduce SymbolFit (API: https://github.com/hftsoi/symbolfit), a framework that automates parametric modeling by using symbolic regression to perform a machine-search for functions that fit the data while simultaneously providing uncertainty estimates in a single run. Traditionally, constructing a parametric model to accurately describe binned data has been a manual and iterative process, requiring an adequate functional form to be determined before the fit can be performed. The main challenge arises when the appropriate functional forms cannot be derived from first principles, especially when there is no underlying true closed-form function for the distribution. In this work, we develop a framework that automates and streamlines the process by utilizing symbolic regression, a machine learning technique that explores a vast space of candidate functions without requiring a predefined functional form because the functional form itself is treated as a trainable parameter, making the process far more efficient and effortless than traditional regression methods. We demonstrate the framework in high-energy physics experiments at the CERN Large Hadron Collider (LHC) using five real proton-proton collision datasets from new physics searches, including background modeling in resonance searches for high-mass dijet, trijet, paired-dijet, diphoton, and dimuon events. We show that our framework can flexibly and efficiently generate a wide range of candidate functions that fit a nontrivial distribution well using a simple fit configuration that varies only by random seed, and that the same fit configuration, which defines a vast function space, can also be applied to distributions of different shapes, whereas achieving a comparable result with traditional methods would have required extensive manual effort.

Tsoi, Ho Fung [Univ. of Pennsylvania, Philadelphia↗
DOE OSTI2025

QCD Theory Meets Information Theory

We present a novel technique to incorporate precision calculations from quantum chromodynamics into fully differential particle-level Monte Carlo simulations. By minimizing an information-theoretic quantity subject to constraints, our reweighted Monte Carlo incorporates systematic uncertainties absent in individual Monte Carlo predictions, achieving consistency with the theory input in precision and its estimated systematic uncertainties. Our method can be applied to arbitrary observables known from precision calculations, including multiple observables simultaneously. It generates strictly positive weights, thus offering a clear path to statistically powerful and theoretically precise computations for current and future collider experiments. As a proof of concept, we apply our technique to event-shape observables at electron-positron colliders, leveraging existing precision calculations of thrust. Our analysis highlights the importance of logarithmic moments of event shapes, which have not been previously studied in the collider physics literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Rapid prototyping 3D virtual world interfaces within a virtual factory environment

On-going work into user requirements analysis using CLIPS (NASA/JSC) expert systems as an intelligent event simulator has led to research into three-dimensional (3D) interfaces. Previous work involved CLIPS and two-dimensional (2D) models. Integral to this work was the development of the University of Massachusetts Lowell parallel version of CLIPS, called PCLIPS. This allowed us to create both a Software Bus and a group problem-solving environment for expert systems development. By shifting the PCLIPS paradigm to use the VEOS messaging protocol we have merged VEOS (HlTL/Seattle) and CLIPS into a distributed virtual worlds prototyping environment (VCLIPS). VCLIPS uses the VEOS protocol layer to allow multiple experts to cooperate on a single problem. We have begun to look at the control of a virtual factory. In the virtual factory there are actors and objects as found in our Lincoln Logs Factory of the Future project. In this artificial reality architecture there are three VCLIPS entities in action. One entity is responsible for display and user events in the 3D virtual world. Another is responsible for either simulating the virtual factory or communicating with the real factory. The third is a user interface expert. The interface expert maps user input levels, within the current prototype, to control information for the factory. The interface to the virtual factory is based on a camera paradigm. The graphics subsystem generates camera views of the factory on standard X-Window displays. The camera allows for view control and object control. Control or the factory is accomplished by the user reaching into the camera views to perform object interactions. All communication between the separate CLIPS expert systems is done through VEOS.

Kosta, Charles Paul↗
DOE OSTI2026

A Benchmarking Framework for Evaluating Large Language Model Capabilities in Nuclear Reactor Safety Applications

Large language models (LLMs) are increasingly capable of answering technical questions, synthesizing domain knowledge, and supporting engineering workflows. For nuclear science and engineering, these capabilities require careful, domain-specific evaluation before they can be credibly incorporated into safety-related activities, regulatory review, or technical decision support. This paper presents preliminary results from benchmarking framework for evaluating LLM capabilities in nuclear contexts. The framework is organized into three evaluation categories: nuclear fundamentals, general dual-use knowledge, and plant specific knowledge. These categories are intended to distinguish general nuclear engineering competence from broader technical reasoning and more context-dependent nuclear knowledge. Initial evaluations focus on nuclear fundamentals using questions representative of the knowledge expected of a nuclear professional engineer. Results indicate that contemporary frontier models perform at a high level and substantially exceed the performance of older model generations, with some models approaching saturation of the current benchmark. These findings suggest both the rapid improvement of LLM capabilities in specialized technical domains and the need for more discriminating evaluation methods. The paper presents the benchmark structure, preliminary model-comparison results, and ongoing work. This work supports development of verifiable, responsible, and safety-conscious methods for assessing AI systems in nuclear engineering applications.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2024

Smart Pixels: In-pixel AI for on-sensor data filtering

We present a smart pixel prototype readout integrated circuit (ROIC) designed in CMOS 28 nm bulk process, with in-pixel implementation of an artificial intelligence (AI) / machine learning (ML) based data filtering algorithm designed as proof-of-principle for a Phase III upgrade at the Large Hadron Collider (LHC) pixel detector. The first version of the ROIC consists of two matrices of 256 smart pixels, each 25$\times$25 $\mu$m$^2$ in size. Each pixel consists of a charge-sensitive preamplifier with leakage current compensation and three auto-zero comparators for a 2-bit flash-type ADC. The frontend is capable of synchronously digitizing the sensor charge within 25 ns. Measurement results show an equivalent noise charge (ENC) of $\sim$30e$^-$ and a total dispersion of $\sim$100e$^-$ The second version of the ROIC uses a fully connected two-layer neural network (NN) to process information from a cluster of 256 pixels to determine if the pattern corresponds to highly desirable high-momentum particle tracks for selection and readout. The digital NN is embedded in-between analog signal processing regions of the 256 pixels without increasing the pixel size and is implemented as fully combinatorial digital logic to minimize power consumption and eliminate clock distribution, and is active only in the presence of an input signal. The total power consumption of the neural network is $\sim$ 300 $\mu$W. The NN performs momentum classification based on the generated cluster patterns and even with a modest momentum threshold, it is capable of 54.4% - 75.4% total data rejection, opening the possibility of using the pixel information at 40MHz for the trigger. The total power consumption of analog and digital functions per pixel is $\sim$ 6 $\mu$W per pixel, which corresponds to $\sim$ 1 W/cm$^2$ staying within the experimental constraints.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Smart Pixels: In-pixel AI for on-sensor data filtering

We present a smart pixel prototype readout integrated circuit (ROIC) designed in CMOS 28 nm bulk process, with in-pixel implementation of an artificial intelligence (AI) / machine learning (ML) based data filtering algorithm designed as proof-of-principle for a Phase III upgrade at the Large Hadron Collider (LHC) pixel detector. The first version of the ROIC consists of two matrices of 256 smart pixels, each 25$\times$25 µm\textsuperscript{2} in size. Each pixel consists of a charge-sensitive preamplifier with leakage current compensation and three auto-zero comparators for a 2-bit flash-type ADC. The frontend is capable of synchronously digitizing the sensor charge within 25 ns. Measurement results show an equivalent noise charge (ENC) of $\sim$30e\textsuperscript{-} and a total dispersion of $\sim$100e\textsuperscript{-} The second version of the ROIC uses a fully connected two-layer neural network (NN) to process information from a cluster of 256 pixels to determine if the pattern corresponds to highly desirable high-momentum particle tracks for selection and readout. The digital NN is embedded in-between analog signal processing regions of the 256 pixels without increasing the pixel size and is implemented as fully combinatorial digital logic to minimize power consumption and eliminate clock distribution, and is active only in the presence of an input signal. The total power consumption of the neural network is $\sim$ 300 $\mu$W. The NN performs momentum classification based on the generated cluster patterns and even with a modest momentum threshold, it is capable of 54.4\% – 75.4\% total data rejection, opening the possibility of using the pixel information at 40MHz for the trigger. The total power consumption of analog and digital functions per pixel is $\sim$ 6 $\mu$W per pixel, which corresponds to $\sim$ 1 W/cm\textsuperscript{2} staying within the experimental constraints.

Parpillon, Benjamin↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Improving Sim-to-Real Transfer in Vision-Based Robot Navigation Via Instance-Level GAN-Based Data Augmentation

Achieving robust vision-based robotic tasks requires large amounts of data, which are often difficult to obtain in real-world scenarios. Simulators and synthetic data offer a cost-effective alternative, but the visual gap between simulation and reality hinders the performance of models when deployed in real-world environments. In this paper, we present a data augmentation pipeline that integrates a foundation model (Segment Anything Model) with an unsupervised image-to-image translation model (CycleGAN) for instance-level domain transfer from simulation to reality. This pipeline enables the generation of realistic labeled data from synthetic images for training supervised machine learning models in vision-based navigation tasks. We evaluate our approach on real-world data for ego-vehicle pose estimation, a critical autonomous navigation task involving the prediction of cross-track position and heading angle relative to road center line markings. The results of our tests show that our GAN-based data augmentation pipeline significantly outperforms models trained solely on simulation data or on data processed with standard image augmentation methods for sim-to-real transfer, enhancing model robustness and generalizability in real-world scenarios. Our method provides a scalable and flexible data augmentation tool for leveraging large synthetic datasets to enhance vision-based robotic navigation tasks.

artificial intelligence↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Case Study of Integrating High-Temperature Heat Pump with LiBr-H2O Absorption Chiller for Data Center Liquid Cooling

Data centers (DCs) are physical infrastructures that support artificial intelligence workloads. The rapid growth of artificial intelligence is putting substantial pressure on the US power grid. Most of electricity consumed by IT equipment, accounting for 50%-60% of total DC power, ultimately becomes waste heat. This heat is dissipated by DC’s cooling facilities, accounting for an additional 30%-40% of total DC power. Recovering and repurposing this waste heat offers a significant opportunity to enhance energy efficiency and reduce operating costs of DCs. One potential pathway is converting heat to cold using thermal-driven absorption chillers, therefore, reducing the power consumption in DC cooling facilities. Existing studies mainly demonstrate the technical and economic feasibility of repurposing DC’s waste heat for cooling applications but provide limited technical details on how to integrate the thermal-driven absorption chillers with DC cooling systems. In addition, the low-grade waste heat available from DCs must be upgraded to higher temperatures suitable for absorption chillers. This paper presents a case study on integrating high-temperature heat pumps with a LiBr-H2O absorption chiller to use DC waste heat for cooling. A thermodynamic model of single-effect, LiBr-H2O absorption chiller and an empirical model of high-temperature heat pumps were built. The case study considers ASHRAE W17 liquid-cooled DC, with facility service water supplied at 17.0℃ and returned at 25.3℃. The thermal behaviors of absorption chiller components were predicted for the generation temperature ranging from 75.0℃ to 115.0℃. Based on the available waste heat in the integrated system, two waste heat recovery strategies were evaluated: a facility service water-based strategy and cooling water-based strategy. Results indicated that the cooling water-based strategy achieves higher Coefficient of Performance (COPs) than the facility service water-based strategy. The relatively low cooling COPs of single-effect LiBr-H2O absorption chillers could be offset by high heating COP of high temperature heat pumps. The maximum cooling COP of absorption chiller and the overall COP of integrated systems occur at lower generation temperatures, but these conditions also yield lower cooling capacities. In practice, system operation should balance the trade-off between the COP and cooling capacity

Wang, Pengtao [ORNL] (ORCID:0000000214713429)↗