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DOE OSTI2025

Delamination-informed lifecycle decisions: A dielectric and machine learning framework for composite sorting and recycling

Composite materials are widely used in aerospace, marine, and automotive sectors due to their high strength-to-weight ratio and durability. However, their long-term reliability can be compromised by damage accumulation. Specifically, delamination initiation serves as a precursor to structural failure, which is often difficult to detect during damage inspection. Identifying and sorting delamination initiation in samples not only increases operational safety while providing critical information for end-of-life decisions, which influences both the service life extension value and the efficiency of fiber extraction during recycling. This research addresses two challenges: (1) developing a nondestructive, ex-situ framework to sort composite materials based on damage severity, particularly delamination, and (2) understanding how damage in composites influences resin removal during pyrolysis. Both experimental work and finite element analysis were performed to predict critical stress levels that are associated with delamination onset. Based on these results, three loading levels 50 %, 75 %, and 90 % of maximum stress, were selected for controlled experiments, generating composite samples with varying extents of damage for machine learning model training. Microscopic imaging of these samples confirmed the damage progression from matrix cracking to delamination, validating the computational predictions. We explored supervised machine learning using dielectric measurements to classify damage states. Preliminary results show an artificial neural network can identify early delamination which is a potential precursor to failure, with 94.44 % accuracy on our dataset. A parallel investigation into the effect of damage severity on pyrolysis recycling showed that heavily delaminated samples required significantly less energy for comparable matrix removal than undamaged samples.

dielectric variables↗

DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments [https://arxiv.org/abs/2403.11872]. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Machine learning of factors for improving oyster hatchery production

Oyster aquaculture and restoration in the Chesapeake Bay are vital, yet hatcheries frequently struggle with inconsistent larval growth and sudden mass mortality events. Unpredictable disruptions in larval production cause large economic losses, represent a perceived risk to growers, and impede industry expansion. To better understand associations between production yield and its potential predictors, we applied machine learning (random forest, and neural network) and statistical (generalized additive model) models to a comprehensive dataset of environmental, water quality, and operational parameters from a Maryland oyster hatchery, aiming to identify key yield predictors and develop a robust forecasting tool. We used recursive Boruta algorithm for variable selection, pinpointing critical predictors, and employed cross-validation to fine-tune model settings. Shapley value analysis offered crucial insights into model interpretations, highlighting week number, Normalized Difference Vegetation Index, salinity, turbidity, and fecundity as primary drivers of yield variability. For low-yield cases, salinity-related variables were particularly important. Our findings provide an early warning system for potential production downturns, empowering hatchery operators to make data-driven decisions for optimizing water conditions, feeding schedules, and broodstock management. By boosting predictability and efficiency, this research directly supports economic stability of the oyster industry and ecological health of the Chesapeake Bay.

Vishwakarma, Srishti [Oak Ridge National Laborator↗

NASA NTRS1993

Neural networks for calibration tomography

Artificial neural networks are suitable for performing pattern-to-pattern calibrations. These calibrations are potentially useful for facilities operations in aeronautics, the control of optical alignment, and the like. Computed tomography is compared with neural net calibration tomography for estimating density from its x-ray transform. X-ray transforms are measured, for example, in diffuse-illumination, holographic interferometry of fluids. Computed tomography and neural net calibration tomography are shown to have comparable performance for a 10 degree viewing cone and 29 interferograms within that cone. The system of tomography discussed is proposed as a relevant test of neural networks and other parallel processors intended for using flow visualization data.

Decker, Arthur↗

NASA NTRS1993

An overview on development of neural network technology

The study has been to obtain a bird's-eye view of the current neural network technology and the neural network research activities in NASA. The purpose was two fold. One was to provide a reference document for NASA researchers who want to apply neural network techniques to solve their problems. Another one was to report out survey results regarding NASA research activities and provide a view on what NASA is doing, what potential difficulty exists and what NASA can/should do. In a ten week study period, we interviewed ten neural network researchers in the Langley Research Center and sent out 36 survey forms to researchers at the Johnson Space Center, Lewis Research Center, Ames Research Center and Jet Propulsion Laboratory. We also sent out 60 similar forms to educators and corporation researchers to collect general opinions regarding this field. Twenty-eight survey forms, 11 from NASA researchers and 17 from outside, were returned. Survey results were reported in our final report. In the final report, we first provided an overview on the neural network technology. We reviewed ten neural network structures, discussed the applications in five major areas, and compared the analog, digital and hybrid electronic implementation of neural networks. In the second part, we summarized known NASA neural network research studies and reported the results of the questionnaire survey. Survey results show that most studies are still in the development and feasibility study stage. We compared the techniques, application areas, researchers' opinions on this technology, and many aspects between NASA and non-NASA groups. We also summarized their opinions on difficulties encountered. Applications are considered the top research priority by most researchers. Hardware development and learning algorithm improvement are the next. The lack of financial and management support is among the difficulties in research study. All researchers agree that the use of neural networks could result in cost saving. Fault tolerance has been claimed as one important feature of neural computing. However, the survey indicates that very few studies address this issue. Fault tolerance is important in space mission and aircraft control. We believe that it is worthy for NASA to devote more efforts into the utilization of this feature.

Lin, Chun-Shin↗

DOE OSTI2024

Neural network representations of multiphase Equations of State

Abstract Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general Equation of State model are adherence to the Laws of Thermodynamics, incorporation of phase transitions, and multiscale accuracy. Analytic models that adhere to all three are hard to develop and cumbersome to work with, often resulting in sacrificing one of these elements for the sake of efficiency. In this work, two deep-learning methods are proposed that provably satisfy the first and second conditions on a large-enough region of thermodynamic variable space. The first is based on learning the generating function (thermodynamic potential) while the second is based on structure-preserving, symplectic neural networks, respectively allowing modifications near or on phase transition regions. They can be used either “from scratch” to learn a full Equation of State, or in conjunction with a pre-existing consistent model, functioning as a modification that better adheres to experimental data. We formulate the theory and provide several computational examples to justify both approaches, highlighting their advantages and shortcomings.

Science & Technology - Other Topics↗

NASA NTRS1998

Neural Networks for Rapid Design and Analysis

Artificial neural networks have been employed for rapid and efficient dynamics and control analysis of flexible systems. Specifically, feedforward neural networks are designed to approximate nonlinear dynamic components over prescribed input ranges, and are used in simulations as a means to speed up the overall time response analysis process. To capture the recursive nature of dynamic components with artificial neural networks, recurrent networks, which use state feedback with the appropriate number of time delays, as inputs to the networks, are employed. Once properly trained, neural networks can give very good approximations to nonlinear dynamic components, and by their judicious use in simulations, allow the analyst the potential to speed up the analysis process considerably. To illustrate this potential speed up, an existing simulation model of a spacecraft reaction wheel system is executed, first conventionally, and then with an artificial neural network in place.

Sparks, Dean W., Jr.↗

DOE OSTI2025

HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions

Hydrolysis is a fundamental family of chemical reactions where water facilitates the cleavage of bonds. The process is ubiquitous in biological and chemical systems, owing to water’s remarkable versatility as a solvent. However, accurately predicting the feasibility of hydrolysis through computational techniques is a difficult task, as subtle changes in reactant structure like heteroatom substitutions or neighboring functional groups can influence the reaction outcome. Furthermore, hydrolysis is sensitive to the pH of the aqueous medium, and the same reaction can have different reaction properties at different pH conditions. In this work, we have combined reaction templates and high-throughput ab initio calculations to construct a diverse data set of hydrolysis free energies. The developed framework automatically identifies reaction centers, generates hydrolysis products, and utilizes a trained graph neural network (GNN) model to predict ΔG values for all potential hydrolysis reactions in a given molecule. The long-term goal of the work is to develop a data-driven, computational tool for high-throughput screening of pH-specific hydrolytic stability and the rapid prediction of reaction products, which can then be applied in a wide array of applications including chemical recycling of polymers and ion-conducting membranes for clean energy generation and storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Baseflow Identification via Explainable AI With Kolmogorov‐Arnold Networks

Abstract Hydrological models often involve constitutive laws that may not be optimal in every application. We propose to replace such laws with the Kolmogorov‐Arnold networks (KANs), a class of neural networks designed to identify symbolic expressions. We demonstrate KAN's potential on the problem of baseflow identification, a notoriously challenging task plagued by significant uncertainty. KAN‐derived functional dependencies of the baseflow components on the aridity index outperform their original counterparts; they demonstrate that water availability, rather than potential evapotranspiration, drives baseflow by constraining actual evapotranspiration under arid conditions. On a test set, they increase the Nash‐Sutcliffe efficiency (NSE) by 65%, decrease the root mean squared error by 29%, and increase the Kling‐Gupta efficiency by 34%. This superior performance is achieved while reducing the number of fitting parameters from three to two. Next, we use data from 378 catchments across the continental United States to refine the water‐balance equation at the mean‐annual scale. The KAN‐derived equations based on the refined water balance outperform both the current aridity index model, with up to a 105% increase in NSE, and the KAN‐derived equations based on the original water balance. While the performance of our model and tree‐based machine learning methods is similar, KANs offer the advantage of simplicity and transparency and require no specific software or computational tools. This case study focuses on the aridity index formulation, but the approach is flexible and transferable to other hydrological processes. Plain Language Summary Equations used in hydrologic model are often suboptimal, resulting in reduced prediction accuracy and efficiency. We implemented Kolmogorov‐Arnold networks (KAN), a machine learning algorithm for deriving symbolic formulations, to estimate groundwater recharge and showed that it outperforms an existing state‐of‐the‐art semi‐empirical formulation. In hydrology, Nash‐Sutcliffe efficiency (NSE), root mean squared error (RMSE), and Kling‐Gupta efficiency (KGE) are commonly used to evaluate model performance. Higher NSE and KGE values indicate better performance, while lower RMSE values are preferable. Our results show that NSE increased by 71%, RMSE decreased by 32%, and KGE improved by 25%. In addition, KAN identifies an optimal functional form and can be used to derive new analytical formulas using the prior knowledge. The KAN‐inspired equation outperformed the original formulation and reduced the fitting parameters. Furthermore, we refined the water‐balance equation at the mean‐annual scale and showed that, based on the new water‐balance equation, KAN can derive new formulations that are superior to the original aridity index formulations (up to 105% increase in NSE) and KAN‐derived equations based on the original water balance. These findings highlight the significant potential of KAN to advance the scientific understanding of a wide range of hydrologic processes. Key Points Kolmogorov‐Arnold networks (KANs) enhance interpretability of machine‐learned hydrological models KAN‐derived symbolic formulations outperform state‐of‐the‐art semi‐empirical aridity indices KAN‐identified functional form yields an analytical index with fewer fitting parameters and improved performance

baseflow↗

DOE OSTI2024

Phase retrieval for refraction-enhanced x-ray radiography using a deep neural network

X-ray refraction-enhanced radiography (RER) or phase contrast imaging is widely used to study internal discontinuities within materials. The resulting radiograph captures both the decrease in intensity caused by material absorption along the x-ray path, as well as the phase shift, which is highly sensitive to gradients in density. A significant challenge lies in effectively analyzing the radiographs to decouple the intensity and phase information and accurately ascertain the density profile. Conventional algorithms often yield ambiguous and unrealistic results due to difficulties in including physical constraints and other relevant information. We have developed an algorithm that uses a deep neural network to address these issues and applied it to extract the detailed density profile from an experimental RER. To generalize the applicability of our algorithm, we have developed a technique that quantitatively evaluates the complexity of the phase retrieval process based on the characteristics of the sample and the configuration of the experiment. Accordingly, this evaluation aids in the selection of the neural network architecture for each specific case. Beyond RER, the model has potential applications for other diagnostics where phase retrieval analysis is required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Machine learning without a processor: Emergent learning in a nonlinear analog network

Standard deep learning algorithms require differentiating large nonlinear networks, a process that is slow and power-hungry. Electronic contrastive local learning networks (CLLNs) offer potentially fast, efficient, and fault-tolerant hardware for analog machine learning, but existing implementations are linear, severely limiting their capabilities. These systems differ significantly from artificial neural networks as well as the brain, so the feasibility and utility of incorporating nonlinear elements have not been explored. Here, we introduce a nonlinear CLLN—an analog electronic network made of self-adjusting nonlinear resistive elements based on transistors. We demonstrate that the system learns tasks unachievable in linear systems, including XOR (exclusive or) and nonlinear regression, without a computer. We find our decentralized system reduces modes of training error in order (mean, slope, curvature), similar to spectral bias in artificial neural networks. The circuitry is robust to damage, retrainable in seconds, and performs learned tasks in microseconds while dissipating only picojoules of energy across each transistor. This suggests enormous potential for fast, low-power computing in edge systems like sensors, robotic controllers, and medical devices, as well as manufacturability at scale for performing and studying emergent learning.

Science & Technology - Other Topics↗

NASA NTRS2017

UAV Trajectory Modeling Using Neural Networks

Large amount of small Unmanned Aerial Vehicles (sUAVs) are projected to operate in the near future. Potential sUAV applications include, but not limited to, search and rescue, inspection and surveillance, aerial photography and video, precision agriculture, and parcel delivery. sUAVs are expected to operate in the uncontrolled Class G airspace, which is at or below 500 feet above ground level (AGL), where many static and dynamic constraints exist, such as ground properties and terrains, restricted areas, various winds, manned helicopters, and conflict avoidance among sUAVs. How to enable safe, efficient, and massive sUAV operations at the low altitude airspace remains a great challenge. NASA's Unmanned aircraft system Traffic Management (UTM) research initiative works on establishing infrastructure and developing policies, requirement, and rules to enable safe and efficient sUAVs' operations. To achieve this goal, it is important to gain insights of future UTM traffic operations through simulations, where the accurate trajectory model plays an extremely important role. On the other hand, like what happens in current aviation development, trajectory modeling should also serve as the foundation for any advanced concepts and tools in UTM. Accurate models of sUAV dynamics and control systems are very important considering the requirement of the meter level precision in UTM operations. The vehicle dynamics are relatively easy to derive and model, however, vehicle control systems remain unknown as they are usually kept by manufactures as a part of intellectual properties. That brings challenges to trajectory modeling for sUAVs. How to model the vehicle's trajectories with unknown control system? This work proposes to use a neural network to model a vehicle's trajectory. The neural network is first trained to learn the vehicle's responses at numerous conditions. Once being fully trained, given current vehicle states, winds, and desired future trajectory, the neural network should be able to predict the vehicle's future states at next time step. A complete 4-D trajectory are then generated step by step using the trained neural network. Experiments in this work show that the neural network can approximate the sUAV's model and predict the trajectory accurately.

Neural Networks↗

NASA NTRS2001

A Closed-Loop Optimal Neural-Network Controller to Optimize Rotorcraft Aeromechanical Behaviour: Theory and Methodology - Volume 1

Given the predicted growth in air transportation, the potential exists for significant market niches for rotary wing subsonic vehicles. Technological advances which optimise rotorcraft aeromechanical behaviour can contribute significantly to both their commercial and military development, acceptance, and sales. Examples of the optimisation of rotorcraft aeromechanical behaviour which are of interest include the minimisation of vibration and/or loads. The reduction of rotorcraft vibration and loads is an important means to extend the useful life of the vehicle and to improve its ride quality. Although vibration reduction can be accomplished by using passive dampers and/or tuned masses, active closed-loop control has the potential to reduce vibration and loads throughout a.wider flight regime whilst requiring less additional weight to the aircraft man that obtained by using passive methads. It is ernphasised that the analysis described herein is applicable to all those rotorcraft aeromechanical behaviour optimisation problems for which the relationship between the harmonic control vector and the measurement vector can be adequately described by a neural-network model.

Leyland, Jane Anne↗

DOE OSTI2025

Data-driven analysis of dipole strength functions using artificial neural networks

Here, we present a data-driven analysis of dipole strength functions across the nuclear chart, employing an artificial neural network to model nuclear dipole responses. We train the network on a dataset of experimentally measured dipole strength functions for 216 different nuclei. To assess its predictive capability, we test the trained model on an additional set of 10 new nuclei, where experimental data exist. We demonstrate that the artificial neural network not only accurately reproduces known data but also identifies potential inconsistencies in experimental datasets, indicating which results may warrant further review or possible rejection. For nuclei where experimental data are sparse or unavailable, the network confirms theoretical calculations, reinforcing its utility as a predictive tool in nuclear physics. Finally, utilizing the predicted electric dipole polarizability, we extract the value of the symmetry energy at saturation density and find it consistent with results from the literature.

artificial neural networks↗

NASA NTRS1996

On-Line Tracking Controller for Brushless DC Motor Drives Using Artificial Neural Networks

A real-time control architecture is developed for time-varying nonlinear brushless dc motors operating in a high performance drives environment. The developed control architecture possesses the capabilities of simultaneous on-line identification and control. The dynamics of the motor are modeled on-line and controlled using an artificial neural network, as the system runs. The control architecture combines the experience and dependability of adaptive tracking systems with potential and promise of the neural computing technology. The sensitivity of real-time controller to parametric changes that occur during training is investigated. Such changes are usually manifested by rapid changes in the load of the brushless motor drives. This sudden change in the external load is simulated for the sigmoidal and sinusoidal reference tracks. The ability of the neuro-controller to maintain reasonable tracking accuracy in the presence of external noise is also verified for a number of desired reference trajectories.

Rubaai, Ahmed↗

DOE OSTI2025

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as the potential for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.

inelastic neutron scattering↗