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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

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗
NASA NTRS2008

Potential Use of a Bayesian Network for Discriminating Flash Type from Future GOES-R Geostationary Lightning Mapper (GLM) data

Continuous monitoring of the ratio of cloud flashes to ground flashes may provide a better understanding of thunderstorm dynamics, intensification, and evolution, and it may be useful in severe weather warning. The National Lighting Detection Network TM (NLDN) senses ground flashes with exceptional detection efficiency and accuracy over most of the continental United States. A proposed Geostationary Lightning Mapper (GLM) aboard the Geostationary Operational Environmental Satellite (GOES-R) will look at the western hemisphere, and among the lightning data products to be made available will be the fundamental optical flash parameters for both cloud and ground flashes: radiance, area, duration, number of optical groups, and number of optical events. Previous studies have demonstrated that the optical flash parameter statistics of ground and cloud lightning, which are observable from space, are significantly different. This study investigates a Bayesian network methodology for discriminating lightning flash type (ground or cloud) using the lightning optical data and ancillary GOES-R data. A Directed Acyclic Graph (DAG) is set up with lightning as a "root" and data observed by GLM as the "leaves." This allows for a direct calculation of the joint probability distribution function for the lighting type and radiance, area, etc. Initially, the conditional probabilities that will be required can be estimated from the Lightning Imaging Sensor (LIS) and the Optical Transient Detector (OTD) together with NLDN data. Directly manipulating the joint distribution will yield the conditional probability that a lightning flash is a ground flash given the evidence, which consists of the observed lightning optical data [and possibly cloud data retrieved from the GOES-R Advanced Baseline Imager (ABI) in a more mature Bayesian network configuration]. Later, actual GLM and NLDN data can be used to refine the estimates of the conditional probabilities used in the model; i.e., the Bayesian network is a learning network. Methods for efficient calculation of the conditional probabilities (e.g., an algorithm using junction trees), finding data conflicts, goodness of fit, and dealing with missing data will also be addressed.

Solakiewiz, Richard↗
NASA NTRS1995

Technology Transfer

The objective of this summer's work was to attempt to enhance Technology Application Group (TAG) ability to measure the outcomes of its efforts to transfer NASA technology. By reviewing existing literature, by explaining the economic principles involved in evaluating the economic impact of technology transfer, and by investigating the LaRC processes our William & Mary team has been able to lead this important discussion. In reviewing the existing literature, we identified many of the metrics that are currently being used in the area of technology transfer. Learning about the LaRC technology transfer processes and the metrics currently used to track the transfer process enabled us to compare other R&D facilities to LaRC. We discuss and diagram impacts of technology transfer in the short run and the long run. Significantly, it serves as the basis for analysis and provides guidance in thinking about what the measurement objectives ought to be. By focusing on the SBIR Program, valuable information regarding the strengths and weaknesses of this LaRC program are to be gained. A survey was developed to ask probing questions regarding SBIR contractors' experience with the program. Specifically we are interested in finding out whether the SBIR Program is accomplishing its mission, if the SBIR companies are providing the needed innovations specified by NASA and to what extent those innovations have led to commercial success. We also developed a survey to ask COTR's, who are NASA employees acting as technical advisors to the SBIR contractors, the same type of questions, evaluating the successes and problems with the SBIR Program as they see it. This survey was developed to be implemented interactively on computer. It is our hope that the statistical and econometric studies that can be done on the data collected from all of these sources will provide insight regarding the direction to take in developing systematic evaluations of programs like the SBIR Program so that they can reach their maximum effectiveness.

Smith, Nanette R.↗
DOE OSTI2026

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Spaceborne Lidar Retrievals of PM2.5 for Air Quality Studies and Applications

Fine particulate matter (PM2.5) substantially contributes to air pollution and negatively affects human health. While many studies have investigated the use of passive column-integrated aerosol optical depth to infer surface PM2.5, the use of lidar observations for air quality characterization is not nearly as extensive. Lidar measurements are critical, however, due to the vertical aerosol information they provide, including near the surface. In this presentation, we first provide an overview of various lidar-based approaches for estimating PM2.5 concentrations and then discuss how lidar measurements can assist other air quality applications. For example, estimates of PM2.5 have been obtained in a physics-based approach through CALIOP near-surface aerosol extinction retrievals, assumptions on the mass extinction efficiency, and incorporating other parameters (an aerosol hygroscopic growth factor and PM2.5/PM10 ratio). Application of this algorithm over the contiguous United States (CONUS) from 2006 to 2018 yielded larger PM2.5 values over the eastern and western CONUS (~10-15 μg/m³) and lower PM2.5 levels in the central CONUS (~5 μg/m³). These spatial patterns were similar to those from gridded PM2.5 concentrations obtained through in situ measurements at ground stations operated by the US Environmental Protection Agency. In another approach, the Cloud Aerosol Transport System (CATS) lidar was used with the Goddard Earth Observing System (GEOS) model in a 1D ensemble-based variational technique to obtain PM2.5 over the US and Europe, and the spatial patterns of the CATS/GEOS based PM2.5 concentrations generally captured those from surface stations (with corresponding hourly EPA PM2.5 vs CATS PM2.5 statistics of R=0.4 and bias=1.5 μg/m³). In our recent work, as part of the Models, In situ, and Remote sensing of Aerosols (MIRA) Working Group, we have applied both the CALIOP and CATS/GEOS based approaches over the highly polluted country of India during the post-monsoon season (September-October 2016). We derived elevated levels of two-month mean PM2.5 (~100 μg/m³) in northern India, especially near New Delhi. These high PM2.5 concentrations in the Indo-Gangetic plain are driven in large part from the seasonal burning of crop residue and meteorological conditions typical at this time of the year, such as low wind speeds and a shallow boundary layer. While the satellite-derived PM2.5 moderately replicates (R = ~0.7-0.9) the spatial variability in the two-month mean of surface in situ PM2.5 from monitoring sites operated by the Central and State Pollution Control Boards, we show results from specific scenes for which there are large deviations between the satellite-derived PM2.5 and in situ measurements. Other current work on this topic focuses on developing PM2.5 estimates using airborne high spectral resolution lidar measurements through machine learning regression algorithms and involves several parameters (e.g., aerosol extinction, color ratio, lidar ratio). Application of this method over major metropolitan areas in the US and Asia have resulted in high correlations (R = 0.93) with surface measurements. This airborne lidar approach can be adapted to spaceborne lidar measurements, and all three of these approaches can be applied to ESA’s EarthCARE Atmospheric Lidar instrument, setting the stage for the future Cloud Aerosol Lidar for Global Scale Observations of the Ocean-Land Atmosphere System (CALIGOLA) mission. Ultimately, beyond estimates of PM2.5, the aerosol vertical distribution from lidars can benefit studies involving passive sensor approaches for PM2.5 proxies (including from geostationary satellites), wildfire smoke plume injection heights, volcanic emissions (e.g., ash height retrievals), and aerosol/air quality model assimilation, evaluation, and forecasts.

Travis D Toth↗
DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗
DOE OSTI2026

Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations

Understanding the anharmonic phonon properties of crystal compounds—such as phonon lifetimes and thermal conductivities—is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6500 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities—both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

Ohnishi, Masato [University of Tokyo (Japan); Inst↗
NASA NTRS1990

Experiments and other methods for developing expertise with design of experiments in a classroom setting

The only way to gain genuine expertise in Statistical Process Control (SPC) and the design of experiments (DOX) is with repeated practice, but not on canned problems with dead data sets. Rather, one must negotiate a wide variety of problems each with its own peculiarities and its own constantly changing data. The problems should not be of the type for which there is a single, well-defined answer that can be looked up in a fraternity file or in some text. The problems should match as closely as possible the open-ended types for which there is always an abundance of uncertainty. These are the only kinds that arise in real research, whether that be basic research in academe or engineering research in industry. To gain this kind of experience, either as a professional consultant or as an industrial employee, takes years. Vast amounts of money, not to mention careers, must be put at risk. The purpose here is to outline some realistic simulation-type lab exercises that are so simple and inexpensive to run that the students can repeat them as often as desired at virtually no cost. Simulations also allow the instructor to design problems whose outcomes are as noisy as desired but still predictable within limits. Also the instructor and the students can learn a great deal more from the postmortum conducted after the exercise is completed. One never knows for sure what the true data should have been when dealing only with real life experiments. To add a bit more realism to the exercises, it is sometimes desirable to make the students pay for each experimental result from a make-believe budget allocation for the problem.

Patterson, John W.↗
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↗
DOE OSTI2026

Hierarchical-embedding autoencoder with a predictor as efficient architecture for learning time-evolution in multi-scale turbulent flows

We introduce a scale-aware, data-driven deep learning modeling framework for accurately predicting the time evolution of multi-scale turbulent plasma and liquid flows. The approach is motivated by the idea of scale separation. Structures of vastly different length scales emerge in these systems, and interactions between these structures occur only locally. To exploit this structure, the flow state is transformed by a hierarchical, fully convolutional autoencoder, not into a single embedding layer as in conventional convolutional surrogate models, but into a series of embedding layers. A stepwise training strategy ensures that fine-scale features are encoded on a high-resolution grid, while larger structures are represented on progressively coarser layers. The time evolution predictor advances all embedding layers in sync, capturing local interactions between features at the same scale as well as between all scales. This approach enables efficient modeling of multi-scale systems since negligible interactions between distant, small-scale structures do not need to be directly modeled. Our hierarchical-embedding autoencoder with a predictor framework is evaluated on canonical examples of multi-scale turbulence: two-dimensional Kolmogorov flow and Hasegawa–Wakatani plasma turbulence. In both cases, the proposed framework significantly improves predictive accuracy relative to conventional convolutional network architectures. A significant improvement in prediction accuracy was observed for crucial statistical characteristics of the Hasegawa–Wakatani plasma as well as for individual trajectories of the Kolmogorov flow turbulence. Importantly, the model's rollout for the Hasegawa–Wakatani problem demonstrates a four-order-of-magnitude speedup compared to traditional numerical solvers.

Khrabry, Alexander I. [Princeton Univ., NJ (United↗
DOE OSTI2024

Multi-objective Bayesian active learning for MeV-ultrafast electron diffraction

Ultrafast electron diffraction using MeV energy beams(MeV-UED) has enabled unprecedented scientific opportunities in the study of ultrafast structural dynamics in a variety of gas, liquid and solid state systems. Broad scientific applications usually pose different requirements for electron probe properties. Due to the complex, nonlinear and correlated nature of accelerator systems, electron beam property optimization is a time-taking process and often relies on extensive hand-tuning by experienced human operators. Algorithm based efficient online tuning strategies are highly desired. Here, we demonstrate multi-objective Bayesian active learning for speeding up online beam tuning at the SLAC MeV-UED facility. The multi-objective Bayesian optimization algorithm was used for efficiently searching the parameter space and mapping out the Pareto Fronts which give the trade-offs between key beam properties. Such scheme enables an unprecedented overview of the global behavior of the experimental system and takes a significantly smaller number of measurements compared with traditional methods such as a grid scan. This methodology can be applied in other experimental scenarios that require simultaneously optimizing multiple objectives by explorations in high dimensional, nonlinear and correlated systems.

43 PARTICLE ACCELERATORS↗
NASA NTRS1998

A Compendium of Wind Statistics and Models for the NASA Space Shuttle and Other Aerospace Vehicle Programs

The wind profile with all of its variations with respect to altitude has been, is now, and will continue to be important for aerospace vehicle design and operations. Wind profile databases and models are used for the vehicle ascent flight design for structural wind loading, flight control systems, performance analysis, and launch operations. This report presents the evolution of wind statistics and wind models from the empirical scalar wind profile model established for the Saturn Program through the development of the vector wind profile model used for the Space Shuttle design to the variations of this wind modeling concept for the X-33 program. Because wind is a vector quantity, the vector wind models use the rigorous mathematical probability properties of the multivariate normal probability distribution. When the vehicle ascent steering commands (ascent guidance) are wind biased to the wind profile measured on the day-of-launch, ascent structural wind loads are reduced and launch probability is increased. This wind load alleviation technique is recommended in the initial phase of vehicle development. The vehicle must fly through the largest load allowable versus altitude to achieve its mission. The Gumbel extreme value probability distribution is used to obtain the probability of exceeding (or not exceeding) the load allowable. The time conditional probability function is derived from the Gumbel bivariate extreme value distribution. This time conditional function is used for calculation of wind loads persistence increments using 3.5-hour Jimsphere wind pairs. These increments are used to protect the commit-to-launch decision. Other topics presented include the Shuttle Shuttle load-response to smoothed wind profiles, a new gust model, and advancements in wind profile measuring systems. From the lessons learned and knowledge gained from past vehicle programs, the development of future launch vehicles can be accelerated. However, new vehicle programs by their very nature will require specialized support for new databases and analyses for wind, atmospheric parameters (pressure, temperature, and density versus altitude), and weather. It is for this reason that project managers are encouraged to collaborate with natural environment specialists early in the conceptual design phase. Such action will give the lead time necessary to meet the natural environment design and operational requirements, and thus, reduce development costs.

Smith, O. E.↗
NASA NTRS2013

Enigma Version 12

Enigma Version 12 software combines model building, animation, and engineering visualization into one concise software package. Enigma employs a versatile user interface to allow average users access to even the most complex pieces of the application. Using Enigma eliminates the need to buy and learn several software packages to create an engineering visualization. Models can be created and/or modified within Enigma down to the polygon level. Textures and materials can be applied for additional realism. Within Enigma, these models can be combined to create systems of models that have a hierarchical relationship to one another, such as a robotic arm. Then these systems can be animated within the program or controlled by an external application programming interface (API). In addition, Enigma provides the ability to use plug-ins. Plugins allow the user to create custom code for a specific application and access the Enigma model and system data, but still use the Enigma drawing functionality. CAD files can be imported into Enigma and combined to create systems of computer graphics models that can be manipulated with constraints. An API is available so that an engineer can write a simulation and drive the computer graphics models with no knowledge of computer graphics. An animation editor allows an engineer to set up sequences of animations generated by simulations or by conceptual trajectories in order to record these to highquality media for presentation. Enigma Version 12 Lyndon B. Johnson Space Center, Houston, Texas 28 NASA Tech Briefs, September 2013 Planetary Protection Bioburden Analysis Program NASA's Jet Propulsion Laboratory, Pasadena, California This program is a Microsoft Access program that performed statistical analysis of the colony counts from assays performed on the Mars Science Laboratory (MSL) spacecraft to determine the bioburden density, 3-sigma biodensity, and the total bioburdens required for the MSL prelaunch reports. It also contains numerous tools that report the data in various ways to simplify the reports required. The program performs all the calculations directly in the MS Access program. Prior to this development, the data was exported to large Excel files that had to be cut and pasted to provide the desired results. The program contains a main menu and a number of submenus. Analyses can be performed by using either all the assays, or only the accountable assays that will be used in the final analysis. There are three options on the first menu: either calculate using (1) the old MER (Mars Exploration Rover) statistics, (2) the MSL statistics for all the assays, or This software implements penetration limit equations for common micrometeoroid and orbital debris (MMOD) shield configurations, windows, and thermal protection systems. Allowable MMOD risk is formulated in terms of the probability of penetration (PNP) of the spacecraft pressure hull. For calculating the risk, spacecraft geometry models, mission profiles, debris environment models, and penetration limit equations for installed shielding configurations are required. Risk assessment software such as NASA's BUMPERII is used to calculate mission PNP; however, they are unsuitable for use in shield design and preliminary analysis studies. The software defines a single equation for the design and performance evaluation of common MMOD shielding configurations, windows, and thermal protection systems, along with a description of their validity range and guidelines for their application. Recommendations are based on preliminary reviews of fundamental assumptions, and accuracy in predicting experimental impact test results. The software is programmed in Visual Basic for Applications for installation as a simple add-in for Microsoft Excel. The user is directed to a graphical user interface (GUI) that requires user inputs and provides solutions directly in Microsoft Excel workbooks. This work was done by Shannon Ryan of the USRA Lunar and Planetary Institute for Johnson Space Center. Further information is contained in a TSP (see page 1). MSC- 24582-1 Micrometeoroid and Orbital Debris (MMOD) Shield Ballistic Limit Analysis Program Lyndon B. Johnson Space Center, Houston, Texas Commercially, because it is so generic, Enigma can be used for almost any project that requires engineering visualization, model building, or animation. Models in Enigma can be exported to many other formats for use in other applications as well. Educationally, Enigma is being used to allow university students to visualize robotic algorithms in a simulation mode before using them with actual hardware.

Shores, David↗
DOE OSTI2025

Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics

Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.

Topological photonics↗
DOE OSTI2025

Greedy emulators for nuclear two-body scattering

Applications of reduced basis method emulators are increasing in low-energy nuclear physics because they enable fast and accurate sampling of high-fidelity calculations, enabling robust uncertainty quantification. Here, in this paper, we develop, implement, and test two model-driven emulators based on the (Petrov-)Galerkin projection using the prototypical test case of two-body scattering with the Minnesota potential and a more realistic local chiral potential. The high-fidelity scattering equations are solved with the matrix Numerov method, a reformulation of the popular Numerov recurrence relation for solving special second-order differential equations as a linear system of coupled equations. A novel error estimator based on reduced-space residuals is applied to an active learning approach (a greedy algorithm) to choosing training samples (“snapshots”) for the emulator and contrasted with a proper orthogonal decomposition (POD) approach. Both approaches allow for computationally efficient offline-online decompositions, but the greedy approach requires many fewer snapshot calculations. These developments set the groundwork for emulating scattering observables based on chiral nucleon-nucleon and three-nucleon interactions and optical models, where computational speed-ups are necessary for Bayesian uncertainty quantification. Our emulators and error estimators are widely applicable to linear systems.

Bayesian methods↗
DOE OSTI2026

Measurement of the 252 Cf ⁢(sf) prompt fission neutron spectrum utilizing 12 C ⁡(𝑛, 𝑛) and 9 Be ⁢(𝑛, 𝑛) neutron scattering reference measurements

The 252 Cf spontaneous fission (sf), prompt fission neutron spectrum (PFNS) is a fundamental quantity for nuclear physics measurements of neutron-emitting reactions. This energy distribution of neutrons emitted from fission has been considered a neutron data standard for decades and has been utilized as a reference for neutron detection efficiency, validation of Monte Carlo simulations, benchmarking of dosimetry standards, and more. A significant portion of the global collection of nuclear data on neutron-induced reactions is correlated with the 252 Cf ⁢(sf) PFNS. Despite the reliance on this quantity by the nuclear physics community, the historical collection of 252 Cf PFNS measurements display systematic disagreements that are not understood or easily explained. These experimental discrepancies could potentially bias the 252 Cf PFNS Standard evaluation. On top of this, these past experiments frequently employed correlated experimental measurement or analysis methods. The artificial intelligence (AI)/machine learning (ML)-informed californium chi-nuclear data experiment (AIACHNE) project was formed to (a) investigate these discrepancies utilizing AI/ML methods to identify outlying regions of literature data, assign these regions to features of the experiment itself, and perform an improved evaluation of the 252 Cf PFNS and (b) perform a new experimental measurement of this quantity designed to improve upon the existing literature database. Here, in this work, we report on the AIACHNE 252 Cf PFNS experiment utilizing a new analysis method uncorrelated with all previous measurements: neutron efficiency determinations based on elastic neutron scattering on 12 C and 9 Be . This new method provides an independent test of the existing literature data and evaluation of the 252 Cf ⁢(sf) PFNS. The method is described with detailed covariance quantification procedures, as well as a direct discussion of the sources of uncertainty described as requirements in the “Templates” series of papers. The 252 Cf ⁢(sf) PFNS reported in this work agrees well with the overall shape of the existing standard PFNS evaluation as well as many literature measurements, thus verifying the current evaluation utilizing new techniques. However, the results suggest that there are deficiencies in the angle-differential 12 C and 9 Be ⁢(𝑛, 𝑛) evaluated nuclear data, which produce unphysical structures in the reported result. While these structures are relatively minor, they become obvious because of the high statistical precision of the data and the expected smooth continuity of the 252 Cf ⁢(sf) PFNS.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Knowledge-guided learning with curated prior genetic biomarkers for robust model interpretation

Abstract Motivation Knowledge-guided learning offers effective and robust model training strategies in data-scarce settings by incorporating established domain knowledge, thereby enhancing generalization, robustness, and interpretability. By contrast, conventional deep learning approaches rely purely on data-driven learning, which can limit robust model interpretability, particularly in high-dimensional settings with limited size samples. In computational biology, knowledge-guided learning has primarily leveraged network- and structural-based knowledge, leading to biologically interpretable representations and enhanced predictive performance compared to conventional approaches. However, curated biomarkers, one of the most accessible forms of biological knowledge, remain largely unexplored within knowledge-guided paradigms. Results In this study, we propose a model-agnostic training paradigm, Biomarker-driven Explainable Prior-guided Learning (BioExPL), that can be applied to any neural networks that incorporates curated prior knowledge. BioExPL enforces neural networks to reflect curated biomarker priors in their latent representations through a novel knowledge-alignment loss. BioExPL consistently demonstrated significantly improved predictive performance and enhanced model interpretability with minimized computational overhead in simulation studies and intensive experiments on multiple cancer datasets. BioExPL not only integrates prior curated knowledge into the model but also accurately identifies unknown associated signals additionally. BioExPL is model-agnostic and domain-independent, enabling its integration into diverse neural network architectures. Availability and implementation The open-source is publicly available at: https://github.com/datax-lab/BioExPL.

Baek, Beomsu [Department of Computer Science, Univ↗
NASA NTRS1991

An Exploratory Exercise in Taguchi Analysis of Design Parameters: Application to a Shuttle-to-space Station Automated Approach Control System

The chief goals of the summer project have been twofold - first, for my host group and myself to learn as much of the working details of Taguchi analysis as possible in the time allotted, and, secondly, to apply the methodology to a design problem with the intention of establishing a preliminary set of near-optimal (in the sense of producing a desired response) design parameter values from among a large number of candidate factor combinations. The selected problem is concerned with determining design factor settings for an automated approach program which is to have the capability of guiding the Shuttle into the docking port of the Space Station under controlled conditions so as to meet and/or optimize certain target criteria. The candidate design parameters under study were glide path (i.e., approach) angle, path intercept and approach gains, and minimum impulse bit mode (a parameter which defines how Shuttle jets shall be fired). Several performance criteria were of concern: terminal relative velocity at the instant the two spacecraft are mated; docking offset; number of Shuttle jet firings in certain specified directions (of interest due to possible plume impingement on the Station's solar arrays), and total RCS (a measure of the energy expended in performing the approach/docking maneuver). In the material discussed here, we have focused on single performance criteria - total RCS. An analysis of the possibility of employing a multiobjective function composed of a weighted sum of the various individual criteria has been undertaken, but is, at this writing, incomplete. Results from the Taguchi statistical analysis indicate that only three of the original four posited factors are significant in affecting RCS response. A comparison of model simulation output (via Monte Carlo) with predictions based on estimated factor effects inferred through the Taguchi experiment array data suggested acceptable or close agreement between the two except at the predicted optimum point, where a difference outside a rule-of-thumb bound was observed. We have concluded that there is most likely an interaction effect not provided for in the original orthogonal array selected as the basis for our experimental design. However, we feel that the data indicates that this interaction is a mild one and that inclusion of its effect will not alter the location of the optimum.

Deal, Don E.↗