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DOE OSTI2025

A Variational Autoencoder Model Toward Molecular Structure Representation Learning of Fuels

Here, in this work, a Variational Autoencoder (VAE)-based data-driven modeling framework is developed with the overarching goal of enabling fuel design. The VAE model is trained on a large dataset with several chemical species to learn a compressed latent space molecular representation. Chemical structure in the form of Simplified Molecular Input Line Entry System (SMILES) string is fed as input, encoded into the VAE latent space, and decoded back to the SMILES string using Long Short-Term Memory (LSTM) networks. Complexities of the VAE training loss function are thoroughly examined by varying the weightage (beta (𝜷) parameter) of the latent space regularization term, thereby assessing the balance between reconstruction accuracy and validity, and focusing on both accurate molecular structure reconstruction and latent space consistency. Two different strategies for 𝜷 variation are evaluated: linear annealing and cyclic annealing. In addition, the impact of total correlation adjustment and hierarchical priors is also studied with regard to the balance between reconstruction fidelity and latent space regularization, and potential issues such as posterior collapse, over-regularization, and poor disentanglement of latent variables. Overall, the best performance of the model is achieved with hierarchical priors and incrementally increasing 𝜷 from 0 to a threshold value of 0.25 over 75 epochs. The generative VAE model can be readily coupled with Quantitative Structure–Property Relationship (QSPR) analysis to develop an integrated end-to-end framework for fuel-property prediction and molecular design of novel promising fuels.

fuel design↗

NASA NTRS2001

Observing System Forecast Experiments at the DAO

Since the advent of meteorological satellites in the 1960's, numerous experiments have been conducted in order to evaluate the impact of these and other data on atmospheric analysis and prediction. Such studies have included both OSE'S and OSSE's. The OSE's were conducted to evaluate the impact of specific observations or classes of observations on analyses and forecasts. Such experiments have been performed for selected types of conventional data and for various satellite data sets as they became available. (See for example the 1989 ECMWF/EUMETSAT workshop proceedings on "The use of satellite data in operational numerical weather prediction" and the references contained therein.) The ODYSSEY were conducted to evaluate the potential for future observing systems to improve Numerical Weather Prediction NWP and to plan for the Global Weather Experiment and more recently for EVANS (Atlas et al., 1985a; Arnold and Day, 1986; Hoffman et al., 1990). In addition, OSSE's have been run to evaluate trade-offs in the design of observing systems and observing networks (Atlas and Emmitt, 1991; Rohaly and Krishnamurti, 1993), and to test new methodology for data assimilation (Atlas and Bloom, 1989).

Atlas, Robert↗

NASA NTRS2004

Pilots Rate Augmented Generalized Predictive Control for Reconfiguration

The objective of this paper is to report the results from the research being conducted in reconfigurable fight controls at NASA Ames. A study was conducted with three NASA Dryden test pilots to evaluate two approaches of reconfiguring an aircraft's control system when failures occur in the control surfaces and engine. NASA Ames is investigating both a Neural Generalized Predictive Control scheme and a Neural Network based Dynamic Inverse controller. This paper highlights the Predictive Control scheme where a simple augmentation to reduce zero steady-state error led to the neural network predictor model becoming redundant for the task. Instead of using a neural network predictor model, a nominal single point linear model was used and then augmented with an error corrector. This paper shows that the Generalized Predictive Controller and the Dynamic Inverse Neural Network controller perform equally well at reconfiguration, but with less rate requirements from the actuators. Also presented are the pilot ratings for each controller for various failure scenarios and two samples of the required control actuation during reconfiguration. Finally, the paper concludes by stepping through the Generalized Predictive Control's reconfiguration process for an elevator failure.

Soloway, Don↗

DOE OSTI2025

Score-Based Physics-Informed Neural Networks for High-Dimensional Fokker–Planck Equations

The Fokker-Planck (FP) equation is a foundational partial differential equation (PDE) in stochastic processes involving Brownian motions. However, the curse of dimensionality (CoD) poses a formidable challenge when dealing with high-dimensional FP equations. Although Monte Carlo simulation and (vanilla) Physics-Informed Neural Networks (PINNs) have shown the potential to tackle CoD, both methods exhibit significant numerical errors in high dimensions when dealing with the probability density function (PDF) associated with Brownian motion. The point-wise PDF values tend to decrease exponentially as dimensionality increases, surpassing the precision of numerical simulations and resulting in substantial errors. In addition, due to its massive sampling, Monte Carlo fails to offer fast sampling. Modeling the logarithm likelihood (LL) via vanilla PINNs transforms the FP equation into a notoriously difficult Hamilton-Jacobi-Bellman (HJB) equation, which is impractical for PINN learning, whose error grows rapidly with dimension. To this end, we propose a novel approach utilizing a score-based solver to fit the score function in stochastic differential equations (SDEs). The score function, defined as the gradient of the LL, plays a fundamental role in inferring LL and PDF and enables fast SDE sampling, offering an effective means to overcome the CoD. Three fitting methods, Score Matching (SM), Sliced Score Matching (SSM), and Score-PINN, are introduced, each contributing unique advantages in computational complexity, accuracy, and generality. The proposed score-based SDE solver operates in two stages: first, employing score matching or Score-PINN to acquire the score function; and second, solving the LL via an ordinary differential equation (ODE) using the obtained score function. Comparative evaluations across these methods showcase varying trade-offs. The proposed methodology is evaluated across diverse SDEs, including anisotropic Ornstein-Uhlenbeck processes, geometric Brownian motion, and Brownian motion with varying eigenspace. We also test various distributions, including Gaussian, Log-normal, Laplace, and Cauchy distributions. The numerical results demonstrate the score-based SDE solver’s stability, speed, and performance across different experimental settings, solidifying its potential as a solution to CoD for high-dimensional FP equations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Incorporate day-ahead robustness and real-time incentives for electricity market design

In this paper, we propose a two-stage electricity market framework to explore the participation of distributed energy resources (DERs) in a day-ahead (DA) market and a real-time (RT) market. The objective is to determine the optimal bidding strategies of the aggregated DERs in the DA market and generate online incentive signals for DER-owners to optimize the social-welfare taking into account network operational constraints. Distributionally robust optimization is used to explicitly incorporate data-based statistical information of renewable forecasts into the supply/demand decisions in the DA market. We evaluate the conservativeness of bidding strategies distinguished by different risk aversion settings. In the RT market, a bi-level time-varying optimization problem is proposed to design the online incentive signals to tradeoff the RT imbalance penalty for distribution system operators (DSOs) and the costs of individual DER-owners. This enables tracking their optimal dispatch to provide fast balancing services, in the presence of time-varying network states while satisfying the voltage regulation requirement. Simulation results on both DA wholesale market and RT balancing market demonstrate the necessity of this two-stage design, and its robustness to uncertainties, the performance of convergence, the tracking ability and the feasibility of the resulting network operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Time-Based CAN Intrusion Detection Benchmark

Modern vehicles are complex cyber-physical systems made of hundreds of electronic control units (ECUs) that communicate over controller area networks (CANs). This inherited complexity has expanded the CAN attack surface by the injection of malicious messages that vary their time-based characteristics. To detect these malicious messages, time-based intrusion detection systems (IDS) have been proposed. However, time-based IDS are usually trained and tested on low-fidelity datasets with unrealistic labeled attacks. This makes difficult the task of evaluating, comparing, and validating IDS. Here we detail and benchmark four time-based IDS in a dataset with real and advanced attacks. We found that methods with strong assumptions regarding the distribution of inter-arrival times have lower performance than distribution agnostic based methods. In particular, distribution agnostic based methods outperform distribution based methods at least on $55\%$ in area under the precision-recall (AUC-PR) curve. Our results expand the body of knowledge of CAN time-based IDS by providing details of these methods and reporting their results when tested on datasets with real and advanced attacks. We describe limitations, open challenges, and how lessons learnt from this research can inform the design of deployable time-based IDS in modern vehicles.

Blevins, Deborah↗

DOE OSTI2023

Generalized Quantum Convolution for Multidimensional Data

The convolution operation plays a vital role in a wide range of critical algorithms across various domains, such as digital image processing, convolutional neural networks, and quantum machine learning. In existing implementations, particularly in quantum neural networks, convolution operations are usually approximated by the application of filters with data strides that are equal to the filter window sizes. One challenge with these implementations is preserving the spatial and temporal localities of the input features, specifically for data with higher dimensions. In addition, the deep circuits required to perform quantum convolution with a unity stride, especially for multidimensional data, increase the risk of violating decoherence constraints. In this work, we propose depth-optimized circuits for performing generalized multidimensional quantum convolution operations with unity stride targeting applications that process data with high dimensions, such as hyperspectral imagery and remote sensing. We experimentally evaluate and demonstrate the applicability of the proposed techniques by using real-world, high-resolution, multidimensional image data on a state-of-the-art quantum simulator from IBM Quantum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Flexible body control using neural networks

Progress is reported on the control of Control Structures Interaction suitcase demonstrator (a flexible structure) using neural networks and fuzzy logic. It is concluded that while control by neural nets alone (i.e., allowing the net to design a controller with no human intervention) has yielded less than optimal results, the neural net trained to emulate the existing fuzzy logic controller does produce acceptible system responses for the initial conditions examined. Also, a neural net was found to be very successful in performing the emulation step necessary for the anticipatory fuzzy controller for the CSI suitcase demonstrator. The fuzzy neural hybrid, which exhibits good robustness and noise rejection properties, shows promise as a controller for practical flexible systems, and should be further evaluated.

Mccullough, Claire L.↗

NASA NTRS1992

Design and evaluation of FDDI fiber optics networkfor Ethernets, VAX's and Ingraph work stations

The purpose of this project is to design and evaluate the FDDI Fiber Optics Network for Ethernets, VAX's, and Ingraph work stations. From the KSC Headquarters communication requirement, it would be necessary to develop the FDDI network based on IEEE Standards outlined in the ANSI X3T9.5, Standard 802.3 and 802.5 topology - direct link via intermediate concentrator and bridge/router access. This analysis should examine the major factors that influence the operating conditions of the Headquarters Fiber plant. These factors would include, but are not limited to the interconnecting devices such as repeaters, bridges, routers and many other relevant or significant FDDI characteristics. This analysis is needed to gain a better understanding of overall FDDI performance.

Wernicki, M. Chris↗

NASA NTRS2017

The Pulsed Fission-Fusion (PUFF) Concept for Deep Space Exploration and Terrestrial Power Generation

This team is exploring a modified Z-pinch geometry as a propulsion system, imploding a liner of liquid lithium onto a pellet containing both fission and fusion fuel. The plasma resulting from the fission and fusion burn expands against a magnetic nozzle, for propulsion, or a magnetic confinement system, for terrestrial power generation. There is considerable synergy in the concept; the lithium acts as a temporary virtual cathode, and adds reaction mass for propulsion. Further, the lithium acts as a radiation shield against generated neutrons and gamma rays. Finally, the density profile of the column can be tailored using the lithium sheath. Recent theoretical and experimental developments (e.g. tailored density profile in the fuel injection, shear stabilization, and magnetic shear stabilization) have had great success in mitigating instabilities that have plagued previous fusion efforts. This paper will review the work in evaluating the pellet sizes and z-pinch conditions for optimal PuFF propulsion. Trades of pellet size and composition with z-pinch power levels and conditions for the tamper and lithium implosion are evaluated. Current models, both theoretical and computational, show that a z-pinch can ignite a small (~1 cm radius) fission-fusion target with significant yield. Comparison is made between pure fission and boosted fission targets. Performance is shown for crewed spacecraft for high speed Mars round trip missions and near interstellar robotic missions. The PuFF concept also offers a solution for terrestrial power production. PuFF can, with recycling of the effluent, achieve near 100% burnup of fission fuel, providing a very attractive power source with minimal waste. The small size of PuFF relative to today's plants enables a more distributed power network and less exposure to natural or man-made disruptions.

Adams, Robert↗

NASA NTRS1993

On-board closed-loop congestion control for satellite based packet switching networks

NASA LeRC is currently investigating a satellite architecture that incorporates on-board packet switching capability. Because of the statistical nature of packet switching, arrival traffic may fluctuate and thus it is necessary to integrate congestion control mechanism as part of the on-board processing unit. This study focuses on the closed-loop reactive control. We investigate the impact of the long propagation delay on the performance and propose a scheme to overcome the problem. The scheme uses a global feedback signal to regulate the packet arrival rate of ground stations. In this scheme, the satellite continuously broadcasts the status of its output buffer and the ground stations respond by selectively discarding packets or by tagging the excessive packets as low-priority. The two schemes are evaluated by theoretical queuing analysis and simulation. The former is used to analyze the simplified model and to determine the basic trends and bounds, and the later is used to assess the performance of a more realistic system and to evaluate the effectiveness of more sophisticated control schemes. The results show that the long propagation delay makes the closed-loop congestion control less responsive. The broadcasted information can only be used to extract statistical information. The discarding scheme needs carefully-chosen status information and reduction function, and normally requires a significant amount of ground discarding to reduce the on-board packet loss probability. The tagging scheme is more effective since it tolerates more uncertainties and allows a larger margin of error in status information. It can protect the high-priority packets from excessive loss and fully utilize the downlink bandwidth at the same time.

Chu, Pong P.↗

DOE OSTI2025

Dual-Phase Malicious User Detection Scheme for IM-OFDMA Systems Using IQ Imbalance

Physical-layer security techniques have contributed to the achievement of various security objectives in an efficient and lightweight manner. Thus, these techniques have been widely considered for limited-resource networks such as Internet of Things networks. Among the different security objectives, malicious user detection by exploiting physical-layer parameters has demonstrated efficient performance. In this work, malicious user detection in the recently proposed index modulation-based orthogonal frequency division multiple access (IM-OFDMA) is addressed. The proposed malicious user detection scheme exploits the hardware impairments, especially the in-phase and quadrature imbalance parameters, for both legitimate and malicious users to design a dual-phase efficient detection scheme. The proposed scheme accounts for the special characteristics of IM-OFDMA transmission that are different from other multiple-access techniques. The performance of the proposed scheme was evaluated considering detection probability and false alarm probability performance metrics. Moreover, closed-form expressions of these metrics were derived for both phases and were validated by Monte Carlo simulation results under different configurations of IM-OFDMA systems.

Alaca, Ozgur [ORNL] (ORCID:0000000153713758)↗

DOE OSTI2026

Potential of Data Center Controls in Grid Services

The rapid proliferation of large data centers brings both challenges and opportunities for grid reliability. The data center resources and their potential flexibility have the potential to contribute resources to grid operations. Through capabilities like energy shifting and resource coordination, data centers can help reduce their net demand on the transmission network, as well as provide additional grid services to support reliable operation on the grid. While transient and long-term grid planning and operations are the scenarios that draw most attention, the quasi-steady state timeseries (QSTS) operation of data centers and grid bring interesting scenarios that can help evaluate the data center controls to aid grid services. This work is focused on modeling data centers for QSTS applications – incorporating the AI data center load profiles and building on the PNNL digital twin model for the thermal management loads to enable simulation studies to reveal the impact of data center controls on grid performance. This includes the integration of a QSTS battery and natural gas generator model to incorporate local resource impacts to the system. The simulation study is performed with a modified IEEE 24-Bus transmission system. Scenarios are focused on evaluating the data center load impacts on the transmission system and leveraging both data center and local generation controls to mitigate those impacts and provide additional grid services. The data center controls revealed the ability to contribute to two main kinds of grid services: preventing congestion on a weak grid by coordinating the data center resources with the collocated BESS and onsite generation; and the ability to help the grid operations during stressed times of operation like during a contingency. Leveraging these and other capabilities has the potential to help data centers become grid responsive assets, aiding in both their integration into the power system and grid reliability.

power grid simulation↗

NASA NTRS2014

Heterogeneous Wireless Mesh Network Technology Evaluation for Space Proximity and Surface Applications

NASA has identified standardized wireless mesh networking as a key technology for future human and robotic space exploration. Wireless mesh networks enable rapid deployment, provide coverage in undeveloped regions. Mesh networks are also self-healing, resilient, and extensible, qualities not found in traditional infrastructure-based networks. Mesh networks can offer lower size, weight, and power (SWaP) than overlapped infrastructure-perapplication. To better understand the maturity, characteristics and capability of the technology, we developed an 802.11 mesh network consisting of a combination of heterogeneous commercial off-the-shelf devices and opensource firmware and software packages. Various streaming applications were operated over the mesh network, including voice and video, and performance measurements were made under different operating scenarios. During the testing several issues with the currently implemented mesh network technology were identified and outlined for future work.

DeCristofaro, Michael A.↗

DOE OSTI2025

Embedded Sensing in Additive Manufacturing Metal and Polymer Parts: A Comparative Study of Integration Techniques and Structural Health Monitoring Performance

This study presents a comparative evaluation of post-process sensor integration in additively manufactured (AM) metal and the in-situ process for polymer structures for structural health monitoring (SHM), with an emphasis on embedded sensors. Geometrically identical specimens were fabricated using copper via metal fused filament fabrication (FFF) and PLA via polymer FFF, with piezoelectric transducers (PZTs) inserted into internal cavities to assess the influence of material and placement on sensing fidelity. Mechanical testing under compressive and point loads generated signals that were transformed into time–frequency spectrograms using a Short-Time Fourier Transform (STFT) framework. An engineered RGB representation was developed, combining global amplitude scaling with an amplitude-envelope encoding to enhance contrast and highlight subtle wave features. These spectrograms served as inputs to convolutional neural networks (CNNs) for classification of load conditions and detection of damage-related features. Results showed reliable recognition in both copper and PLA specimens, with CNN classification accuracies exceeding 95%. Embedded PZTs were especially effective in PLA, where signal damping and environmental sensitivity often hinder surface-mounted sensors. This work demonstrates the advantages of embedded sensing in AM structures, particularly when paired with spectrogram-based feature engineering and CNN modeling, advancing real-time SHM for aerospace, energy, and defense applications.

additive manufacturing↗

DOE OSTI2021

Evaluation of the PhaseNet Model Applied to the IMS Seismic Network

Producing a complete and accurate set of signal detections is essential for automatically building and characterizing seismic events of interest for nuclear explosion monitoring. Signal detection algorithms have been an area of research for decades, but still produce large quantities of false detections and misidentify real signals that must be detected to produce a complete global catalog of events of interest. Deep learning methods have shown promising capabilities in effectively characterizing seismic signals for complex tasks such as identifying phase arrival times. We use the PhaseNet model, a UNet-based Neural Network, trained on local distance data from northern California to predict seismic arrivals on data from the International Monitoring System (IMS) global network. We use an analyst-curated bulletin generated from this data set to compare the performance of PhaseNet to that of the Short-Term Average/Long-Term Average (STA/LTA) algorithm. We find that PhaseNet has the potential of outperforming traditional processing methods and recommend the training of a new model with the IMS data to achieve optimal performance.

58 GEOSCIENCES↗

DOE OSTI2022

Effects of Supercritical CO 2 Injection on the Shale Pore Structures and Mass Transport Rates

Characterizing the pore structures and transport properties of low-permeability shales is critical for evaluating these formations as potential seals or storage sites for geological CO 2 sequestration. Here, we use low-pressure gas adsorption in conjunction with nuclear magnetic resonance (NMR) to characterize the pore-size distribution of shales before and after injection of supercritical CO 2 . Nitrogen gas was used as the detecting phase for the adsorption experiments and pentane liquid was used for the NMR experiments. We also performed time-resolved NMR and gravimetric microbalance measurements to observe mass transport during desaturation. We use these data to estimate the self-diffusion coefficient of pentane and changes in the saturation state of the pore network. We analyzed samples with a range of compositions from the Wolfcamp shale before and after exposure to supercritical CO 2 for 3 days. Integrating the gas adsorption and NMR data shows how supercritical CO 2 injection alters the pore-size distribution for pore sizes <1 nm to 1 mm. Finally, our results provide insights on how the pore structure and mass transport properties of different shale lithologies may evolve during storage of supercritical CO 2 .

58 GEOSCIENCES↗

DOE OSTI2021

Benchmarking graph neural networks for materials chemistry

Graph neural networks (GNNs) have received intense interest as a rapidly expanding class of machine learning models remarkably well-suited for materials applications. To date, a number of successful GNNs have been proposed and demonstrated for systems ranging from crystal stability to electronic property prediction and to surface chemistry and heterogeneous catalysis. However, a consistent benchmark of these models remains lacking, hindering the development and consistent evaluation of new models in the materials field. Here, we present a workflow and testing platform, MatDeepLearn, for quickly and reproducibly assessing and comparing GNNs and other machine learning models. We use this platform to optimize and evaluate a selection of top performing GNNs on several representative datasets in computational materials chemistry. From our investigations we note the importance of hyperparameter selection and find roughly similar performances for the top models once optimized. We identify several strengths in GNNs over conventional models in cases with compositionally diverse datasets and in its overall flexibility with respect to inputs, due to learned rather than defined representations. Meanwhile several weaknesses of GNNs are also observed including high data requirements, and suggestions for further improvement for applications in materials chemistry are discussed.

36 MATERIALS SCIENCE↗