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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

SVM-Based Synchronized Fault Detection for 100% Renewable Microgrids: Preprint

Traditional protection schemes face significant challenges when applied to microgrids with high penetrations of renewables with inverter-based resources (IBRs). The proliferation of advanced sensing and communication technologies has generated copious data, offering an opportunity to overcome these limitations using data-driven machine learning approaches. This work proposes a novel approach based on a support vector machine (SVM) for detecting faults within a 100% renewable microgrid. The approach encompasses a systematic offline training stage for the development of a linear SVM-based fault detection algorithm. This process covers offline data collection from the microgrid under study, the extraction of features such as positive- and negative-sequence components and the total harmonic distortion of the voltage and current measurements of the relays, and the design of the linear SVM-based classifier. During the online implementation, however, different classifiers can exhibit asynchronicity in detecting the fault inception at different subcycle-to-cycle period-level delays. To circumvent this asynchronicity issue, a separate algorithm is developed for each relay to estimate the fault inception time as close to the real fault time. The performance of the proposed SVM-based synchronized fault detection method is evaluated using online time-domain simulation studies on a microgrid test system. The results corroborate the reliability of the fault detection scheme when tested under various fault cases (fault types, locations, and impedances) and non-fault cases during both grid-tied and islanded operation modes.

100% microgrid↗
DOE OSTI2025

Machine learning inversion from scattering for mechanically driven polymers

A machine learning inversion method is developed for analyzing scattering functions of mechanically driven polymers and extracting the corresponding feature parameters, which include energy parameters and conformation variables. The polymer is modeled as a chain of fixed-length bonds constrained by bending energy, and it is subject to external forces such as stretching and shear. We generate a data set consisting of random combinations of energy parameters, including bending modulus, stretching and shear force, along with Monte Carlo-calculated scattering functions and conformation variables such as end-to-end distance, radius of gyration and off-diagonal component of the gyration tensor. The effects of the energy parameters on the polymer are captured by the scattering function, and principal component analysis ensures the feasibility of the machine learning inversion. Finally, we train a Gaussian process regressor using part of the data set as a training set and validate the trained regressor for inversion using the rest of the data. The regressor successfully extracts the feature parameters.

Gaussian process regressors↗
DOE OSTI2025

Machine Learning Analysis of Temperature-Strain Relationships for Structural Health Monitoring of Pipes: Self-powered wireless sensor system for health monitoring of liquid-sodium cooled fast reactors

This report presents machine learning (ML) analysis of temperature-strain relationships for structural health monitoring of nuclear reactor stainless steel (SS) pipes with the strain gauge sensor directly printed on the pipe with a 3D conformal aerosol jet printer. We investigate correlations for two sensor pairs installed on the same SS304 pipe: commercial K-type thermocouple with a printed gold strain gauge (TC3-SG3), and commercial K-type thermocouple with commercial Kyowa strain gauge (TC0-SG0). The temperature ranges for the sensor pairs TC0-SG0 and TC3-SG3 are 20.00°C to 266.37°C and 39.95°C to 219.28°C respectively. ML algorithms in this study include Linear Regression (baseline method), Ridge Regression, Lasso Regression, and Gradient Boosting. Performance evaluation metrics include Root Mean Square Error (RMSE), Mean Square Error (MSE), Mean Absolute Error (MAE), R 2 Score, and Explained Variance. Using advanced feature engineering techniques, we extracted 27 temperature-based features and 30 strategic inclusion features. The best performance was obtained with the Gradient Boosting method, which achieves prediction accuracy of R 2 = 0.9999 and RMSE = 7.69 μStrain for TC0-SG0, and R 2 = 0.9998 and RMSE = 18.03 μStrain for TC3-SG3. While the temperature-strain correlations are weaker for the gauge directly printed on the pipe than for the commercial strain gauge, deployment-ready performance exceeding industry standards is achieved for both sensor pairs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

ARCH: Large-scale knowledge graph via aggregated narrative codified health records analysis

Objective: Electronic health record (EHR) systems contain a wealth of clinical data stored as both codified data and free-text narrative notes (NLP). The complexity of EHR presents challenges in feature representation, information extraction, and uncertainty quantification. Here, to address these challenges, we proposed an efficient Aggregated naRrative Codified Health (ARCH) records analysis to generate a large-scale knowledge graph (KG) for a comprehensive set of EHR codified and narrative features. Methods: Using data from 12.5 million Veterans Affairs patients, ARCH first derives embedding vectors and generates similarities along with associated p-values to measure the strength of relatedness between clinical features with statistical certainty quantification. Next, ARCH performs a sparse embedding regression to remove indirect linkage between features to build a sparse KG. Finally, ARCH was validated on various clinical tasks, including detecting known relationships between entity pairs, predicting drug side effects, disease phenotyping, as well as sub-typing Alzheimer’s disease patients. Results: ARCH produces high-quality clinical embeddings and KG for over 60,000 codified and narrative EHR concepts. The KG and embeddings are visualized in the R-shiny powered web-API.3 ARCH achieved high accuracy in detecting EHR concept relationships, with AUCs of 0.926 (codified) and 0.861 (NLP) for similar EHR concepts, and 0.810 (codified) and 0.843 (NLP) for related pairs. It detected drug side effects with a 0.723 AUC, which improved to 0.826 after fine-tuning. Using both codified and NLP features, the detection power increased significantly. Compared to other methods, ARCH has superior accuracy and enhances weakly supervised phenotyping algorithms’ performance. Notably, it successfully categorized Alzheimer’s patients into two subgroups with varying mortality rates. Conclusion: The proposed ARCH algorithm generates large-scale high-quality semantic representations and knowledge graph for both codified and NLP EHR features, useful for a wide range of predictive modeling tasks.

Electronic health records↗
DOE OSTI2025

SQuaD: Smart Quantum Detection for Photon Recognition and Dark Count Elimination

Quantum detectors of single photons are an essential component for quantum information processing across computing, communication and networking. Today's quantum detection system, which consists of single photon detectors, timing electronics, control and data processing software, is primarily used for counting the number of single photon detection events. However, it is largely incapable of extracting other rich physical characteristics of the detected photons, such as their wavelengths, polarization states, photon numbers, or temporal waveforms. This work, for the first time, demonstrates a smart quantum detection system, SQuaD, which integrates a field programmable gate array (FPGA) with a neural network model, and is designed to recognize the features of photons and to eliminate detector dark-count. The SQuaD is a fully integrated quantum system with high timing-resolution data acquisition, onboard multi-scale data analysis, intelligent feature recognition and extraction, and feedback-driven system control. Our \name experimentally demonstrates 1) reliable photon counting on par with the state-of-the art commercial systems; 2) high-throughput data processing for each individual detection events; 3) efficient dark count recognition and elimination; 4) up to 100% accurate feature recognition of photon wavelength and polarization. Additionally, we deploy the SQuaD to an atomic (erbium ion) photon emitter source to realize noise-free control and readout of a spin qubit in the telecom band, enabling critical advances in quantum networks and distributed quantum information processing.

Linne, Karl C. [U. Chicago (main)] (ORCID:00090009↗
DOE OSTI2026

Statistical White-Line Analysis in High-Throughput TXM-XANES for Chemical State Quantification

The transmission X-ray microscopy (TXM) based X-ray absorption near-edge structure (XANES) technique provides three-dimensional mapping of element-specific chemical states at nanometer-scale spatial resolution and micrometer-scale fields of view. However, compared to conventional volume-averaged XANES (VA-XANES) measurements, the inherently small voxel size in TXM-XANES leads to a lower signal-to-noise ratio, making full-spectrum analysis computationally demanding and less robust. Here, we present the structural and compositional conditions for a statistical white-line analysis framework under which chemical state information can be directly extracted from the white-line peak position in voxel spectra without the need for voxel-wise background subtraction or normalization, under well-defined structural and compositional conditions. The method is validated on layered oxide cathode materials, where low-order polynomial fitting accurately reproduces white-line features, and the extracted energy distributions correlate strongly with VA-XANES results. This statistical approach enables high-throughput, dose-efficient, and noise-robust chemical state quantification in TXM-XANES, offering broad applicability to functional materials requiring nanoscale oxidation-state mapping.

TXM↗
DOE OSTI2025

Entanglement enabled intensity interferometry in ultrarelativistic ultraperipheral nuclear collisions

An important tool in studying the subfemtoscale spacetime structure of matter in ultrarelativistic heavy-ion collisions is Hanbury Brown–Twiss (HBT) intensity interferometry of identical particles in the final state of the collisions. We propose that a variant of the entanglement enabled intensity interferometry (𝐸 2 ⁢𝐼 2 ) framework introduced by Cotler and Wilczek can provide a powerful alternative to HBT interferometry in extracting fundamental nonperturbative features of quantum chromodynamics at high energies. We apply this framework to demonstrate that the spatial distributions of color singlet (pomeron) configurations in nuclei are sensitive to measurements of exclusive resonant decays of 𝜌 mesons into 𝜋 ± pairs in ultrarelativistic ultraperipheral nuclear collisions (UPCs) at the Relativistic Heavy Ion Collider and the Large Hadron Collider. A preliminary analysis suggests that the model-independent extraction of pomeron distributions will require careful treatment of the interplay of 𝐸 2 ⁢𝐼 2 in the vector meson exclusive decay with the incoherent cross section for exclusive vector meson production. The 𝐸 2 ⁢𝐼 2 framework developed here is quite general. It can also be employed as a tool to extract information on the spin structure of pomeron couplings as well as enhance the discovery potential for rare odderon configurations from exclusive vector meson decays into few-particle final states both in UPCs and at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Ca X ML: Chemistry‐informed machine learning explains mutual changes between protein conformations and calcium ions in calcium‐binding proteins using structural and topological features

Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes. However, it is unclear whether the limited experimental data available can be effectively used to train models to accurately predict the charges of calcium-binding protein variants. Here, we developed a chemistry-informed, machine-learning algorithm that implements a game theoretic approach to explain the output of a machine-learning model without the prerequisite of an excessively large database for high-performance prediction of atomic charges. We used the ab initio electronic structure data representing calcium ions and the structures of the disordered segments of calcium-binding peptides with surrounding water molecules to train several explainable models. Network theory was used to extract the topological features of atomic interactions in the structurally complex data dictated by the coordination chemistry of a calcium ion, a potent indicator of its charge state in protein. Our design created a computational tool of Ca X ML, which provided a framework of explainable machine learning model to annotate ionic charges of calcium ions in calcium-binding proteins in response to the chemical changes in an environment. Our framework will provide new insights into protein design for engineering functionality based on the limited size of scientific data in a genome space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Aggregation of One–Dimensional Wires: The Case of Long Oligoynes

We show an unexpected aggregation phenomenon of a long oligoyne (Py[16]) with 16 contiguous triple bonds and endcapped with bulky 3,5-bi(3,5-bis-tert-butylphenyl)pyridine groups. Aggregation of 1D π-conjugated oligoyne chains is rare given the minimal π–π intermolecular interactions as well as its flexibility that works against self-assembly. In dilute solutions, the reversible aggregation of Py[16] initiates at low temperature in the range of 140–180 K, and is not observed for shorter oligoynes in this series. Cryogenic UV/Vis electronic absorption spectra and vibrational Raman spectra with different laser wavelength lines tuning from in-resonance to off-resonance conditions have been used to extract the vibrational features characterizing the monomer and aggregate species. Theoretical calculations complement the spectroscopic findings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dual X-ray computed tomography-aided classification of melt pool boundaries and flaws in crept additively manufactured parts

In metal additive manufacturing (AM), understanding the process-structure-performance relationships requires a combination of multi-scale characterization techniques that allows for the measurement of the melt pool shape and boundary and classifying various defects and flaws in the AM parts. Such approaches can be destructive, only 2D in nature, or have a small field of view and can be complex to co-register and analyze. Here, in this work, we present a non-destructive 3D inspection technique that employs dual-energy X-ray computed tomography (XCT) along with a model-based iterative reconstruction (MBIR) and a new segmentation algorithm. The proposed approach and algorithm are not only capable of classifying and quantifying flaws such as pores, cracks, and inclusions, but they also allow for the extraction of microstructural features such as melt pool boundaries (MPB) and melt pool regions (MPR), that can help understand process-structure-performance relationships for alloys under study. As an exemplar application, we employed the method for characterization of an additively manufactured aluminum alloy crept under tensile stress at 300 °C for 1064 h. Our results demonstrate high quality segmentation and classification of various flaws and MPB and MPR, for the first time, using 3D X-ray CT inspection. The delineated MPB and MPR in the crept samples reveal the preferential growth paths of cracks that formed during creep deformation. The technique was used for successfully quantifying the characteristics (number of defects, their density, volume fraction, etc.) of the manufacturing-induced pores and creep-induced cracks, which is necessary to better understand the creep failure mechanisms of the material.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Robust Interpretation of Electrochemical Impedance Spectra Using Numerical Complex Analysis

Electrochemical Impedance Spectroscopy (EIS) is a noninvasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS data involve starting with a hypothetical circuit model for the physical processes in the device based on experience/intuition and then fitting the EIS data to this circuit model. This work explores a mathematical approach for extracting key characteristic features from EIS data by relying on fundamental principles of complex analysis. These characteristic features can suggest the presence of inductors and constant phase elements (nonideal capacitors) from impedance data and enable us to answer questions about the identifiability and nonuniqueness of equivalent circuit models. In certain scenarios such as models with only resistors and capacitors, we are able to enumerate all possible families of circuit models. Finally, we apply the mathematical framework presented here to real-world electrochemical systems and highlight results using impedance measurements from a lithium-ion battery coin cell.

charge transfer↗
DOE OSTI2025

Model-based iterative reconstruction with adaptive regularization for artifact reduction in electron tomography

Obtaining high-quality 3D reconstructions from electron tomography of crystalline particles embedded in lighter support elements is crucial for various material systems such as catalysts for fuel cell applications. However, significant challenges arise due to the limited tilt range, sparse and low signal-to-noise ratio of the measurements. In addition, small metal particles can cause strong streaking and shading artifacts in the 3D reconstructions when using conventional reconstruction algorithms due to the presence of Bragg diffraction and the large scattering cross-section difference between the materials of the particles and the background support regions. These artifacts lead to errors in the downstream characterization affecting extraction of critical features such as the size of the metal particles, their distribution and the volume of the lighter support regions. In this paper, we present a two-stage algorithm based on metal artifact reduction, utilizing model-based iterative reconstruction methods with adaptive adjustment of regularization parameters. Our approach yields high-quality 3D reconstructions compared to traditional algorithms, accurately capturing both the metal particles as well as the background support. We demonstrate the effectiveness of our algorithm through simulated and experimental bright-field electron tomography data, showing significant improvements in reconstruction quality compared to traditional methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Poster Abstract: Leveraging Large Language Models to Reveal Interpretable Cooling Behaviors from Smart Thermostat Data

Frequent heatwaves and hot summers increasingly challenge occupant comfort, health, and energy grid stability. Addressing these challenges requires a detailed understanding of household cooling behaviors, such as thermostat adjustments and adaptive responses to extreme conditions. Traditional analyses often rely on aggregated numerical metrics that overlook subtle but important household-specific variations. In this study, we introduce a generalizable methodology that integrates large language models (LLMs) with vision capabilities to enable scalable and detailed analysis of residential thermostat data. Using Ecobee's Donate Your Data (DYD) dataset—which provides five-minute records of indoor temperatures, thermostat setpoints, and HVAC runtimes—we focus on two U.S. cities with contrasting summer climates : Austin (TX) and Phoenix (AZ). Because raw time-series data are not well suited for direct LLM analysis, we transform them into visual representations, such as daily indoor temperature trajectories and weekly runtime histograms, to better capture behavioral variations. Leveraging LLMs' visual interpretation, we extract descriptive behavioral features, including temperature preferences, time-of-day cooling orientation, anticipatory versus reactive heatwave responses, and behavioral consistency. These semantic features support unsupervised clustering to identify distinct occupant archetypes at scale, revealing differences—such as morning-centric anticipatory coolers versus households that shift toward warmer setpoints during heatwaves—that can inform demand response, resilience planning, and health-aware interventions. By converting raw numerical data into interpretable behavioral patterns, this methodology enables scalable and practical analysis of occupant behavior, supporting actionable insights for comfort, resilience, and energy management.

Nihar, Kopal↗
DOE OSTI2024

Efficient Dimension Reduction of Complex Three-dimensional CO2 Saturation using Deep Learning Models

In the domain of deep learning (DL), dimension reduction is crucial for enhancing training efficiency and mitigating overfitting, particularly when managing complex data such as three-dimensional (3D) saturation data. The 3D saturation data in the context of geological carbon storage (GCS) presents unique challenges due to its inherent sparsity and the abrupt transitions at plume boundaries, known as shock fronts. To address the challenges, we proposed a novel DL framework that integrates dimension reduction with advanced 3D reconstruction techniques. Our model leveraged latent variables derived from 2D average saturation data, offering a robust and efficient solution tailored to the intricate dynamics of 3D saturation fields. The proposed framework can extract the critical features of the high-dimensional data while reducing the variable numbers, which is more tractable for DL models and enhances the model robustness and accuracy. Therefore, it provides a novel approach for modeling and analyses in complex geological scenarios, which finds great potential applications in environmental monitoring and energy storage.

Wang, Hongsheng↗
DOE OSTI2025

Improving Cyber Situational Understanding

Effective cybersecurity operations require the ability to analyze large amounts of information to assess security risks and formulate defensive strategies against adversaries. This has become more complex in recent years as the sprawl and interconnectivity of devices grows through implementation of virtualization, cloud computing, and Internet of Things (IoT). The amount of data and analysis required for effective cybersecurity command and control decisions far exceeds humans’ capacity to perform manually. We characterize the analysis problem as cyber situational understanding. The research presented to improve cyber situational understanding focuses on vulnerability analysis and threat intelligence. Regarding vulnerabilities, entities must analyze and plan work for between thousands and tens of thousands of software vulnerabilities annually. Entities heavily use network firewalls to limit vulnerability exposure. As a result, some of these vulnerabilities permit exposure to adversarial exploitation, whereas others are inaccessible and therefore present negligible risk of exploitation. Distinguishing between high and low risk software vulnerabilities requires a deep understanding of the vulnerability, network firewall protection, and characteristics of the targeted device. This problem is solved by extracting network service features from vulnerability data features using both machine-learning and natural language processing. Then, the network firewall topology is parsed to determine which vulnerabilities are reachable by adversaries. Ultimately, a state-based safety analysis ascertains which vulnerabilities are unsafe. A related vulnerability analysis problem occurs in cybersecurity operations when associating an entity’s hardware and software assets to public vulnerability databases. Assets often reveal hardware and software through installation artifacts and network service identification, and entities store these artifacts in inventory databases. However, software and hardware vendors apply a standard Common Platform Enumeration (CPE) naming convention when publicly reporting vulnerabilities. Associating these two datasets often requires many hours to days of manual inspection. The proposed solution automates the mapping approach of human analysts using fuzzy matching techniques, natural language processing, and, ultimately, machine learning to present a small set of recommendations for mapping the two datasets. The result significantly reduces human analysis time and reduces the occurrence of false positives in vulnerability notifications. Finally, cyber threat intelligence (CTI) requires associating cyber observable artifacts, such as IP addresses, URIs, and file hashes, with cyber threat tactics, techniques, and procedures. Unfortunately, most CTI data is compartmentalized across multiple organizations and cannot be shared due to the legal and reputational risk with cyber threat being associated with the entity. The approach to solving this problem inovlves using a distributed ledger with anonymous token spending and authentication. This allows a consortium of semi-trusted entities to share the workload of curating CTI for a threat sharing community’s cooperative benefit.

Huff, Philip↗
DOE OSTI2025

Feasibility of an Accelerometer-Based Structural Health Monitoring System for the LANL Blast Tube

A modeling- and simulation-based study was conducted on the feasibility of implementing an accelerometer-based SHM system on the Los Alamos National Laboratory blast tube. A blast tube experiment was modeled using the Abaqus explicit finite element solver. A custom user subroutine was written to apply test-like pressure loading to the inside surface of the blast tube. The subroutine applies analytically defined pressure loads derived from tracer output taken from a Compressible Flow Computational Fluid Dynamics Solver model of the blast tube. Five unique versions of the model were created: an undamaged reference model at 65°F was used as the baseline and compared to equivalent models at 10°F and 100°F. These three models were compared to models with small damage at the reference temperature. The two types of damage considered were a radial (circumferential) crack in the main tube body and a longitudinal crack in the supports. Acceleration outputs were extracted from accelerometer bodies included in the model and were post processed using a variety of standard SHM techniques. Different potential features signaling failure were extracted and compared using statistical methods in the time and frequency domains. A method was identified that clearly shows that differences in structural response resulting from the modeled damage can be differentiated from the structural response resulting from changing environmental conditions. However, the amount of damage applied to create observable differences in the accelerometer data was so large that simpler methods of damage detection would be more cost effective in locating damage.

42 ENGINEERING↗
DOE OSTI2024

SAM-I-Am: Semantic boosting for zero-shot atomic-scale electron micrograph segmentation

Image segmentation is a critical enabler for tasks ranging from medical diagnostics to autonomous driving. However, the correct segmentation semantics — where are boundaries located? what segments are logically similar? — change depending on the domain, such that state-of-the-art foundation models can generate meaningless and incorrect results. Moreover, in certain domains, fine-tuning and retraining techniques are infeasible: obtaining labels is costly and time-consuming; domain images (micrographs) can be exponentially diverse; and data sharing (for third-party retraining) is restricted. To enable rapid adaptation of the best segmentation technology, we propose the concept of semantic boosting: given a zero-shot foundation model, guide its segmentation and adjust results to match domain expectations. Here, we apply semantic boosting to the Segment Anything Model (SAM) to obtain microstructure segmentation for transmission electron microscopy. Our booster, SAM-I-Am, serves as a post-processing engine that extracts geometric and textural features of various intermediate masks to perform mask removal and mask merging operations. We demonstrate a zero-shot performance increase of (absolute) +21.35%, +12.6%, +5.27% in mean IoU, and a -9.91%, -18.42%, -4.06% drop in mean false positive masks across images of three difficulty classes over vanilla SAM (ViT-L).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone

Prolonged contact between a corrosive liquid and metal alloys can cause progressive dealloying. For one such process as liquid-metal dealloying (LMD), phase field models have been developed to understand the mechanisms leading to complex morphologies. However, the LMD governing equations in these models often involve coupled non-linear partial differential equations (PDE), which are challenging to solve numerically. In particular, numerical stiffness in the PDEs requires an extremely refined time step size (on the order of 10 -12 s or smaller). This computational bottleneck is especially problematic when running LMD simulation until a late time horizon is required. This motivates the development of surrogate models capable of leaping forward in time, by skipping several consecutive time steps at-once. In this paper, we propose a U-shaped adaptive Fourier neural operator (U-AFNO), a machine learning (ML) based model inspired by recent advances in neural operator learning. U-AFNO employs U-Nets for extracting and reconstructing local features within the physical fields, and passes the latent space through a vision transformer (ViT) implemented in the Fourier space (AFNO). We use U-AFNOs to learn the dynamics of mapping the field at a current time step into a later time step. We also identify global quantities of interest (QoI) describing the corrosion process (e.g., the deformation of the liquid-metal interface, lost metal, etc.) and show that our proposed U-AFNO model is able to accurately predict the field dynamics, in spite of the chaotic nature of LMD. Most notably, our model reproduces the key microstructure statistics and QoIs with a level of accuracy on par with the high-fidelity numerical solver, while achieving a significant 11, 200 × speed-up on a high-resolution grid when comparing the computational expense per time step. Finally, we also investigate the opportunity of using hybrid simulations, in which we alternate forward leaps in time using the U-AFNO with high-fidelity time stepping. We demonstrate that while advantageous for some surrogate model design choices, our proposed U-AFNO model in fully auto-regressive settings consistently outperforms hybrid schemes.

36 MATERIALS SCIENCE↗