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

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Decoding structure-spectrum relationships with physically organized latent spaces

Here, a semisupervised machine learning method for the discovery of structure-spectrum relationships is developed and then demonstrated using the specific example of interpreting x-ray absorption near-edge structure (XANES) spectra. This method constructs a one-to-one mapping between individual structure descriptors and spectral trends. Specifically, an adversarial autoencoder is augmented with a rank constraint (RankAAE). The RankAAE methodology produces a continuous and interpretable latent space, where each dimension can track an individual structure descriptor. As a part of this process, the model provides a robust and quantitative measure of the structure-spectrum relationship by decoupling intertwined spectral contributions from multiple structural characteristics. This makes it ideal for spectral interpretation and the discovery of descriptors. The capability of this procedure is showcased by considering five local structure descriptors and a database of >50 000 simulated XANES spectra across eight first-row transition metal oxide families. The resulting structure-spectrum relationships not only reproduce known trends in the literature but also reveal unintuitive ones that are visually indiscernible in large datasets. The results suggest that the RankAAE methodology has great potential to assist researchers in interpreting complex scientific data, testing physical hypotheses, and revealing patterns that extend scientific insight.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microscopy modality transfer of steel microstructures: Inferring scanning electron micrographs from optical microscopy using generative AI

Scanning electron microscopy (SEM) is resource intensive, which limits its throughput in some applications. As an alternative, we propose applying computer vision and machine learning to generate high-quality synthetic SEM micrographs from micrographs obtained using light optical microscopy (LOM). Working with a correlated LOM/SEM dataset of dual-phase steel images, we test generative models of various architectures, including encoder-decoder networks, generative adversarial networks (GANs), and diffusion-based models. We find that the diffusion models significantly outperform other methods on both qualitative and quantitative assessments, while preserving key metallurgical meaning. This work establishes diffusion as the state-of-the-art for microscopy modality transfer and demonstrates the potential of AI-powered microscopy to enhance LOM with micron scale structural recreation.

Computer vision↗
DOE OSTI2022

Prediction of Power Measurements Using Adaptive Filters

With the advent of smart grid concept, Internet of Things (IoT) and the deployment of smart meters, the cyberattack threats on power networks have increased due to the use of communication systems that can be accessed by adversaries. Attackers will have the ability to manipulate the outcomes of smart meters which in turn influence the core application of Energy Management System 9EMS): State Estimation (SE). Bad data analytic tools may fail to detect some attacks into measurements. Meanwhile, Machine Learning (ML) solutions have been proposed for detecting False Data Injection (FDI) attacks. However, there is a lack of ML time-series solutions presented in the state-of-the-art that is yet to be complex. In signal processing, time-series solutions do not only consider the signal, but also the statistics of the signal over time. Therefore, in this paper, a machine learning for time-series solutions is presented as an application to model the measurements of the power grid that are used in SE. The presented model takes into account adaptive linear and non-linear filters: Finite Impulse Response (FIR), and Infinite Impulse Response (IIR). The presented models are implemented and performed on the IEEE-118 bus system. The results indicate the advantage of applying those filters over the state-of-the-art machine learning solutions.

Hamad, Khaled↗
DOE OSTI2022

Simurgh: A Framework for Cad-Driven Deep Learning Based X-Ray CT Reconstruction

High-resolution X-ray computed tomography (XCT) is an important technique for the inspection of additively manufactured (AM) parts. While XCT is typically used off-line to inspect a subset of manufactured parts, significantly accelerating measurement speed while retaining accuracy would enable use of XCT for in-line inspection to rapidly identify defects in each part as it is manufactured. Here, we propose a deep learning (DL) based approach that uses computer aided design (CAD) models of the AM parts and physics-based information to rapidly produce high-quality reconstructions from sparse XCT measurements without high quality ground truth data. Our approach uses a generative adversarial neural network (GAN) to produced realistic training data from the CAD-based simulations and a deep neural network that is trained using data from the first stage to produce accurate 3D reconstructions. Using experimental XCT data of metal parts, we demonstrate enhanced defect detection capabilities while dramatically reducing the scan time.

Ziabari, Amir↗
DOE OSTI2022

Implementation Aspects of Smart Grids Cyber-Security Cross-Layered Framework for Critical Infrastructure Operation

Communication networks in power systems are a major part of the smart grid paradigm. It enables and facilitates the automation of power grid operation as well as self-healing in contingencies. Such dependencies on communication networks, though, create a roam for cyber-threats. An adversary can launch an attack on the communication network, which in turn reflects on power grid operation. Attacks could be in the form of false data injection into system measurements, flooding the communication channels with unnecessary data, or intercepting messages. Using machine learning-based processing on data gathered from communication networks and the power grid is a promising solution for detecting cyber threats. In this paper, a co-simulation of cyber-security for cross-layer strategy is presented. The advantage of such a framework is the augmentation of valuable data that enhances the detection as well as identification of anomalies in the operation of the power grid. The framework is implemented on the IEEE 118-bus system. The system is constructed in Mininet to simulate a communication network and obtain data for analysis. A distributed three controller software-defined networking (SDN) framework is proposed that utilizes the Open Network Operating System (ONOS) cluster. According to the findings of our suggested architecture, it outperforms a single SDN controller framework by a factor of more than ten times the throughput. This provides for a higher flow of data throughout the network while decreasing congestion caused by a single controller’s processing restrictions. Furthermore, our CECD-AS approach outperforms state-of-the-art physics and machine learning-based techniques in terms of attack classification. The performance of the framework is investigated under various types of communication attacks.

cross-layered↗
DOE OSTI2026

Generative AI in Supply Chain Management: Applications, Challenges, and Future Directions

Supply chain management (SCM) is undergoing rapid transformation due to increasing global complexity, demand volatility, and operational disruptions. Generative Artificial Intelligence (GenAI) has emerged as a powerful paradigm capable of synthesizing data, simulating operational scenarios, and enabling adaptive decision-making across supply chain networks. This paper presents a survey of GenAI’s role in SCM, focusing on its applications in predictive analytics, autonomous logistics, and fraud detection. Unlike traditional AI systems that rely primarily on predictive analytics, GenAI models, including large language models, generative adversarial networks, and diffusion-based architectures, enable the creation of synthetic supply chain scenarios and autonomous optimization strategies. This survey provides (1) a taxonomy of GenAI techniques for supply chain applications, (2) a comparative analysis of generative AI approaches with traditional machine learning, reinforcement learning, and blockchain-based methods, and (3) a discussion of key challenges such as data privacy, interpretability, and integration with legacy enterprise systems. Furthermore, we outline open research problems and propose directions for future research toward autonomous, resilient, and sustainable AI-driven supply chains.

15 - GEOTHERMAL ENERGY↗
DOE OSTI2025

Symplectic machine learning model for fast simulation of space-charge effects

Symplectic simulation of space-charge effects is crucial for the design and operation of high-intensity particle accelerators. Traditional methods for simulating these effects are often computationally expensive, resulting in significant overhead. In this work, we introduce a generative model based on a U-Net architecture within a generative adversarial network framework to efficiently simulate space-charge effects. The model is trained to predict the transverse multiparticle space-charge Hamiltonian, which can be physically computed using a gridless spectral method. The one-step symplectic transverse transfer map for the particles is then obtained by differentiating the predicted Hamiltonian. Benchmarking results demonstrate that this generative model achieves an order of magnitude higher computational efficiency compared to the spectral method, providing a highly efficient alternative for simulating space-charge effects with a large number of particles. By maintaining symplecticity, the model effectively preserves the phase-space structure and mitigates nonphysical errors in long-term simulations. This model has been integrated into jutrack, a novel autodifferentiable accelerator modeling code developed in the julia programming language.

Beam code development & simulation techniques↗
DOE OSTI2023

Fitting a deep generative hadronization model

Hadronization is a critical step in the simulation of high-energy particle and nuclear physics experiments. As there is no first principles understanding of this process, physically-inspired hadronization models have a large number of parameters that are fit to data. Deep generative models are a natural replacement for classical techniques, since they are more flexible and may be able to improve the overall precision. Proof of principle studies have shown how to use neural networks to emulate specific hadronization when trained using the inputs and outputs of classical methods. However, these approaches will not work with data, where we do not have a matching between observed hadrons and partons. In this paper, we develop a protocol for fitting a deep generative hadronization model in a realistic setting, where we only have access to a set of hadrons in data. Our approach uses a variation of a Generative Adversarial Network with a permutation invariant discriminator. We find that this setup is able to match the hadronization model in Herwig with multiple sets of parameters. This work represents a significant step forward in a longer term program to develop, train, and integrate machine learning-based hadronization models into parton shower Monte Carlo programs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Modeling design and control problems involving neural network surrogates

Here, we consider nonlinear optimization problems that involve surrogate models represented by neural networks. We demonstrate first how to directly embed neural network evaluation into optimization models, highlight a difficulty with this approach that can prevent convergence, and then characterize stationarity of such models. We then present two alternative formulations of these problems in the specific case of feedforward neural networks with ReLU activation: as a mixed-integer optimization problem and as a mathematical program with complementarity constraints. For the latter formulation we prove that stationarity at a point for this problem corresponds to stationarity of the embedded formulation. Each of these formulations may be solved with state-of-the-art optimization methods, and we show how to obtain good initial feasible solutions for these methods. We compare our formulations on three practical applications arising in the design and control of combustion engines, in the generation of adversarial attacks on classifier networks, and in the determination of optimal flows in an oil well network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Systematic Evaluation of Backdoor Data Poisoning Attacks on Image Classifiers

Backdoor data poisoning attacks have recently been demonstrated in computer vision research as a potential safety risk for machine learning (ML) systems. Traditional data poisoning attacks manipulate training data to induce unreliability of an ML model, whereas backdoor data poisoning attacks maintain system performance unless the MLmodel is presented with an input containing an embedded“trigger” that provides a predetermined response advantageous to the adversary. Our work builds upon prior back-door data-poisoning research for ML image classifiers and systematically assesses different experimental conditions including types of trigger patterns, persistence of trigger patterns during retraining, poisoning strategies, architectures (ResNet-50, NasNet, NasNet-Mobile), datasets (Flowers, CIFAR-10), and potential defensive regularization techniques (Contrastive Loss, Logit Squeezing, Manifold Mixup,Soft-Nearest-Neighbors Loss). Experiments yield four key findings. First, the success rate of backdoor poisoning at-tacks varies widely, depending on several factors, including model architecture, trigger pattern and regularization technique. Second, we find that poisoned models are hard to detect through performance inspection alone. Third, regularization typically reduces backdoor success rate, although it can have no effect or even slightly increase it, depending on the form of regularization. Finally, backdoors inserted through data poisoning can be rendered ineffective after just a few epochs of additional training on a small set of clean data without affecting the model’s performance.

Truong, Loc T.↗
DOE OSTI2023

Machine-learning-based, online estimation of ceramic’s microstructure upon the laser spot brightness during laser sintering

The ceramic microstructure strongly influences its properties. During manufacturing, the online monitoring of microstructure is critical to ensure the desired material properties. So far, the microstructure on the relevant scale is usually characterized offline using scanning electron microscopy (SEM), which is time and cost-consuming. In this work, we demonstrate a cost-effective, machine learning (ML)-based approach to simulate the SEM micrographs in real-time from the laser spot brightness. We experimentally observed a strong correlation between the laser spot brightness and the corresponding microstructure at the exact locations. The brightness values obtained from thermal emission images and the corresponding SEM micrographs were used in the training datasets. The ML algorithm was a style-based conditional generative adversarial network (CGAN). After training, the ML model could generate high-fidelity microstructure images within 0.1 seconds based on in-situ captured brightness at the laser sintering spot. We used the average grain sizes as the metric to evaluate the accuracy of the ML-predicted micrographs. Here, the ML-predicted microstructures were in good agreement, with less than 5% in difference from the real SEM images. In conclusion, we demonstrate the cost-effective, online microstructure estimation during laser sintering with a simple setup (a camera, a regular computer, and the ML model).

08 HYDROGEN↗
DOE OSTI2024

Leveraging generative AI for urban digital twins: a scoping review on the autonomous generation of urban data, scenarios, designs, and 3D city models for smart city advancement

The digital transformation of modern cities by integrating advanced information, communication, and computing technologies has marked the epoch of data-driven smart city applications for efficient and sustainable urban management. Despite their effectiveness, these applications often rely on massive amounts of high-dimensional and multi-domain data for monitoring and characterizing different urban sub-systems, presenting challenges in application areas that are limited by data quality and availability, as well as costly efforts for generating urban scenarios and design alternatives. As an emerging research area in deep learning, Generative Artificial Intelligence (GenAI) models have demonstrated their unique values in content generation. This paper aims to explore the innovative integration of GenAI techniques and urban digital twins to address challenges in the planning and management of built environments with focuses on various urban sub-systems, such as transportation, energy, water, and building and infrastructure. The survey starts with the introduction of cutting-edge generative AI models, such as the Generative Adversarial Networks (GAN), Variational Autoencoders (VAEs), Generative Pre-trained Transformer (GPT), followed by a scoping review of the existing urban science applications that leverage the intelligent and autonomous capability of these techniques to facilitate the research, operations, and management of critical urban subsystems, as well as the holistic planning and design of the built environment. Based on the review, we discuss potential opportunities and technical strategies that integrate GenAI models into the next-generation urban digital twins for more intelligent, scalable, and automated smart city development and management.

3D city modeling↗
DOE OSTI2022

Cross-Layered Cyber-Physical Power System State Estimation towards a Secure Grid Operation

In the Smart Grid paradigm, this critical infrastructure operation is increasingly exposed to cyber-threats due to the increased dependency on communication networks. An adversary can launch an attack on a power grid operation through False Data Injection into system measurements and/or through attacks on the communication network, such as flooding the communication channels with unnecessary data or intercepting messages. A cross-layered strategy that combines power grid data, communication grid monitoring and Machine Learning based processing is a promising solution for detecting cyberthreats. In this paper, an implementation of an integrated solution of a cross-layer framework is presented. The advantage of such a framework is the augmentation of valuable data that enhances the detection of anomalies in the operation of power grid. IEEE 118-bus system is built in Simulink to provide a power grid testing environment and communication network data is emulated using SimComponents. The performance of the framework is investigated under various FDI and communication attacks.

cyber security, network security, cyber-physical s↗
DOE OSTI2023

Domain Adaptation for Measurements of Strong Gravitational Lenses

Upcoming surveys are predicted to discover galaxy-scale strong lenses on the magnitude of 105, making deep learning methods necessary in lensing data analysis. Currently, there is insufficient real lensing data to train deep learning algorithms, but training only on simulated data results in poor performance on real data. Domain adaptation can bridge the gap between simulated and real datasets. We adopt domain adaptation on the estimation of Einstein radius in simulated galaxy-scale gravitational lensing images. We evaluate two domain adaptation techniques - domain adversarial neural networks (DANN) and maximum mean discrepancy (MMD). We train on a source domain of simulated lenses and apply it to a target domain with emulation of DES survey conditions. We show that both domain adaptation techniques can significantly improve the model performance on the more complex target domain datasets. Our results show the potential of using domain adaptation to perform analysis on future survey data with a deep neural network trained on simulated data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Enterprise Artificial Intelligence Strategy for Los Alamos National Laboratory

In the 1984 martial arts drama film, The Karate Kid, a young Daniel LaRusso is unexpectedly placed in an adversarial environment unable to eYectively adapt to a series of new threats and limitations. Fortunately for the main character, once placed under the tutelage of a Mr. Miyagi, he finds resiliency not through the adoption of new tools, but a re-focused set of fundamentals. Much in the same way that Daniel learns waxing on and buYing oY car wax by hand has rewards for Karate, LANL is choosing the harder path of self-hosting Large Language Models (LLMs) for enterprise use instead of only relying on buying access to a hosted AI service like Azure’s OpenAI Application Programming Interface (API). We also are not willing to wait for software-as-a-service (SAAS) AI services to meet us where we need to be from a FedRAMP accreditation standpoint. Our operations regularly depend on access at CUI, UCNI, ITAR and other FIPS-199 moderate-impact data levels and hosting our own services gives us the right security and compliance posture to be useful across the broad range of our work at LANL. With the rise in threats to critical infrastructure, cloud service providers (CSPs), and supply chain attacks from both state and non-state actors, we are not placing the bet that SAAS hosted AI services will be available when we need them. Should a major event occur, we do not want our staY and operations left without a pathway for us to fix the problem and resume the use of AI tools.

42 ENGINEERING↗
DOE OSTI2026

Transforming the $v$ World: A New Multivariate Transformer Energy Estimator for NOvA

The NOvA Transformer Energy Estimator (Transformer_EE) is a universal machine learning tool currently used to infer the incoming beam neutrino energy and the outgoing lepton energy in both near andfar detectors. It uses a unique, highly flexible framework for simultaneous multivariate prediction that supports many possible loss functions. A spectral reweighting and flattening scheme lessens training bias. A feature noising subroutine enables adversarial-like training, mitigating sensitivities to certain systematic effects at marginal resolution loss at inference time. The state of the Transformer_EE will be reviewed, and its robustness with respect to several NOvA Near and Far Detector systematics highlighted.

Tong, Leon [Minnesota U.] (ORCID:0000000231625965)↗
DOE OSTI2022

Deep Learning for Simultaneous Inference of Hydraulic and Transport Properties

Abstract Identification of a heterogeneous conductivity field and reconstruction of a contaminant release history are key aspects of subsurface remediation. These two goals are achieved by combining model predictions with sparse and noisy hydraulic head and concentration measurements. Solution of this inverse problem is notoriously difficult due to, in part, high dimensionality of the parameter space and high computational cost of repeated forward solves. We use a convolutional adversarial autoencoder (CAAE) to parameterize a heterogeneous non‐Gaussian conductivity field via a low‐dimensional latent representation. A three‐dimensional dense convolutional encoder‐decoder (DenseED) network serves as a forward surrogate of the flow and transport model. The CAAE‐DenseED surrogate is fed into the ensemble smoother with multiple data assimilation (ESMDA) algorithm to sample from the Bayesian posterior distribution of the unknown parameters, forming a CAAE‐DenseED‐ESMDA inversion framework. The resulting CAAE‐DenseED‐ESMDA inversion strategy is used to identify a three‐dimensional contaminant source and conductivity field. A comparison of the inversion results from CAAE‐ESMDA with physical flow and transport simulator and from CAAE‐DenseED‐ESMDA shows that the latter yields accurate reconstruction results at the fraction of the computational cost of the former.

Zhou, Zitong↗