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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Data-driven global ocean modeling for seasonal to decadal prediction

Accurate modeling of ocean dynamics is crucial for enhancing our understanding of complex ocean circulation processes, predicting climate variability, and tackling challenges posed by climate change. Although great efforts have been made to improve traditional numerical models, predicting global ocean variability over multiyear scales remains challenging. Here, we propose ORCA-DL (Oceanic Reliable foreCAst via Deep Learning), a data-driven three-dimensional ocean model for seasonal to decadal prediction of global ocean dynamics. ORCA-DL accurately simulates the three-dimensional structure of global ocean dynamics with high physical consistency and outperforms state-of-the-art numerical models in capturing extreme events, including El Niño–Southern Oscillation and upper ocean heat waves. Moreover, ORCA-DL stably emulates ocean dynamics at decadal timescales, demonstrating its potential even for skillful decadal predictions and climate projections. Our results demonstrate the high potential of data-driven models for providing efficient and accurate global ocean modeling and prediction.

Science & Technology - Other Topics↗
DOE OSTI2024

Learning Nonlinear Reduced Models from Data with Operator Inference

This review discusses Operator Inference, a nonintrusive reduced modeling approach that incorporates physical governing equations by defining a structured polynomial form for the reduced model, and then learns the corresponding reduced operators from simulated training data. The polynomial model form of Operator Inference is sufficiently expressive to cover a wide range of nonlinear dynamics found in fluid mechanics and other fields of science and engineering, while still providing efficient reduced model computations. The learning steps of Operator Inference are rooted in classical projection-based model reduction; thus, some of the rich theory of model reduction can be applied to models learned with Operator Inference. This connection to projection-based model reduction theory offers a pathway toward deriving error estimates and gaining insights to improve predictions. Furthermore, through formulations of Operator Inference that preserve Hamiltonian and other structures, important physical properties such as energy conservation can be guaranteed in the predictions of the reduced model beyond the training horizon. This review illustrates key computational steps of Operator Inference through a large-scale combustion example.

Mechanics↗
DOE OSTI2024

A tutorial review of machine learning-based model predictive control methods

Abstract This tutorial review provides a comprehensive overview of machine learning (ML)-based model predictive control (MPC) methods, covering both theoretical and practical aspects. It provides a theoretical analysis of closed-loop stability based on the generalization error of ML models and addresses practical challenges such as data scarcity, data quality, the curse of dimensionality, model uncertainty, computational efficiency, and safety from both modeling and control perspectives. The application of these methods is demonstrated using a nonlinear chemical process example, with open-source code available on GitHub. The paper concludes with a discussion on future research directions in ML-based MPC.

Wu, Zhe [Department of Chemical and Biomolecular E↗
DOE OSTI2025

Fast Adaptive Neural Control of Resonant Extraction at Fermilab

We present progress on the development of a machine learning (ML) regulation system for third-order resonant extraction of the beam delivered to the Mu2e experiment at Fermilab. We consider classical and ML-based controllers optimized on semi-analytic simulations and provide performance comparisons for several models. Additionally, we discuss the efficiency of each model in training, which has implications for future work on adaptive control. We also discuss progress on developing optimized implementations of ML models for edge-based inference.

Whitbeck, A. [Fermilab] (ORCID:0000000342245164)↗
DOE OSTI2025

Fast Adaptive Neural Control of Resonant Extraction at Fermilab

We present progress on the development of a machine learning (ML) regulation system for third-order resonant extraction of the beam delivered to the Mu2e experiment at Fermilab. We consider classical and ML-based controllers optimized on semi-analytic simulations and provide perfor- mance comparisons for several models. Additionally, we discuss the efficiency of each model in training, which has implications for future work on adaptive control. We also discuss progress on developing optimized implementations of ML models for edge-based inference.

Whitbeck, A. [Fermilab]↗
DOE OSTI2025

Flux effects in precipitation under irradiation simulation of Fe-Cr alloys

Radiation-enhanced precipitation of Cr-rich α’ in irradiated Fe-Cr alloys, which results in hardening and embrittlement, depends on the irradiating particle and the displacement per atom (dpa) rate. Here, we utilize a Cahn-Hilliard phase-field based approach, that includes simple models for nucleation, irradiating particle and rate dependent radiation-enhanced diffusion and cascade mixing to simulate α’ evolution under neutrons, heavy ions, and electron irradiations. Different irradiating particles manifest very different cascade mixing efficiencies. The model was calibrated using neutron data. For cascade inducing neutron/heavy-ion dpa rates at 300 °C between 10-8 and 10-6 dpa/s the model predicts approximately constant number density, decreasing radius, decreasing α’ Cr composition, and lower α’ volume fraction. The model then predicts a dramatic transition to no α’ formation above approximately 10-5 dpa/s, while electron irradiation, with weak mixing, had little effect at dpa rates up to 10-3 dpa/s. These model predictions are consistent with experiments. We explain the results in terms of the flux dependence of the radiation enhanced diffusion, cascade mixing, and their ratio, which all vary significantly in relevant flux ranges for neutron and cascade inducing ion irradiations. These results show that both cascade mixing and radiation enhanced diffusion must be accounted for when attempting to emulate neutron-irradiation effects using accelerated ion irradiations.

Ke, Jia-Hong↗
DOE OSTI2025

Theoretical and kinetic modeling study of H 2 S pyrolysis

Hydrogen sulfide pyrolysis was investigated theoretically and through chemical kinetic modeling. Reactions on the SHH potential energy surface, primarily S + H 2 (+Ar) ⇌ H 2 S (+ Ar) (R1) and S + H 2 ⇌ SH + H (R6b) were characterized by ab initio calculations. Results for k 1 were in good agreement with experiment, but deviated strongly below 2000 K from values previously used in modeling. Collider efficiencies for H 2 S, S 2 , and N 2 compared to Ar were calculated for R1. Hydrogen sulfide decomposition experiments reported in literature were re-examined in terms of an updated detailed chemical kinetic model. Concentration profiles for the atomic S at high temperature in shock tubes supported the present value of k 1 and served to constrain the rate constants for reaction of S with SH and H 2 S. To explain results from batch and flow reactors, conducted at high H 2 S concentrations in the 900–1400 K range, a very fast rate constant was required for HSS + H ⇌ SH + SH. Under dilute conditions, the gas-phase chemistry was too slow to compete and the decomposition of H 2 S was controlled by loss on the reactor surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Verification and Validation of Open-Source Computational Fluid Dynamics Capabilities in MOOSE

The Multiphysics Object Oriented Simulation Environment (MOOSE) advances predictive modeling in nuclear research by simplifying the application design process and making modeling more efficient and accessible to researchers and the broader community. Because of MOOSE’s critical role in the scientific computation field, verification and validation are important to evaluate the reliability and credibility of MOOSE’s code, simulations, and models. To assess MOOSE’s Navier Stokes module and turbulence models, the following verification and validation University of Manchester ERCOFTAC cases were simulated in MOOSE, and the results were compared: Case 032 Turbulent Flow in a 2D Channel Case 079 Natural Convection in an Enclosed Cavity

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2024

Analyzing inference workloads for spatiotemporal modeling

Ensuring power grid resiliency, forecasting climate conditions, and optimization of transportation infrastructure are some of the many application areas where data is collected in both space and time. Spatiotemporal modeling is about modeling those patterns for forecasting future trends and carrying out critical decision-making by leveraging machine learning/deep learning. Once trained offline, field deployment of trained models for near real-time inference could be challenging because performance can vary significantly depending on the environment, available compute resources and tolerance to ambiguity in results. Users deploying spatiotemporal models for solving complex problems can benefit from analytical studies considering a plethora of system adaptations to understand the associated performance-quality trade-offs. To facilitate the co-design of next-generation hardware architectures for field deployment of trained models, it is critical to characterize the workloads of these deep learning (DL) applications during inference and assess their computational patterns at different levels of the execution stack. In this paper, we develop several variants of deep learning applications that use spatiotemporal data from dynamical systems. We study the associated computational patterns for inference workloads at different levels, considering relevant models (Long short-term Memory, Convolutional Neural Network and Spatio-Temporal Graph Convolution Network), DL frameworks (Tensorflow and PyTorch), precision (FP16, FP32, AMP, INT16 and INT8), inference runtime (ONNX and AI Template), post-training quantization (TensorRT) and platforms (Nvidia DGX A100 and Sambanova SN10 RDU). Overall, our findings indicate that although there is potential in mixed-precision models and post-training quantization for spatiotemporal modeling, extracting efficiency from contemporary GPU systems might be challenging. Instead, co-designing custom accelerators by leveraging optimized High Level Synthesis frameworks (such as SODA High-Level Synthesizer for customized FPGA/ASIC targets) can make workload-specific adjustments to enhance the efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Uncovering grain and subgrain microstructure at the scale of additive manufacturing melt tracks with a scalable cellular automaton solidification model

Metal additive manufacturing, characterized by rapid solidification, yields refined grains with a distinctive cellular subgrain microstructure that plays a pivotal role in determining material properties. Due to the significant computational expense demanded to simulate the required physics with submicron spatial resolution, their numerical simulations have been limited to proof-of-concept studies to either 2D or small subregions of a melt pool. In this study, an open-source, scalable, solidification code, muMatScale, based on the cellular automaton method, has been developed to predict the grain and the underlying subgrain microstructure over an entire melt pool. The model incorporates flexible parallelization schemes, utilizing MPI and OpenMP GPU Offloading, in addition to appropriate multi-physics specific to non-equilibrium rapid solidification in AM. The impact of nucleation parameters on grain microstructures was investigated with a focus on grain size variations and morphology transitions. With selected nucleation parameters, the simulation predicted the grain size, subgrain morphology, crystallographic orientation, and microsegregation aligned with experimental measurements. The model demonstrates that epitaxial grain growth is a dominant factor at the melt pool boundary, influencing grain size variation under different grain sizes in the build plate while maintaining consistent primary dendrite arm spacing under identical thermal conditions. Here, the highly efficient numerical model enables large-scale simulations with a spatial resolution of 100 nm or less, unveiling unprecedented insights into thermal and solutal diffusion driven grain growth, and the subgrains with microsegregation within grains in 3D across scales. muMatScale will enable the linking of submicron length-scale microstructure to part-level material behavior by investigating fundamental solidification problems at the intercellular scale in many-track and many-layer builds.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fast jet tagging with MLP-Mixers on FPGAs

We explore the innovative use of MLP-Mixer models for real-time jet tagging and establish their feasibility on resource-constrained hardware like FPGAs. MLP-Mixers excel in processing sequences of jet constituents, achieving state-of-the-art performance on datasets mimicking Large Hadron Collider conditions. By using advanced optimization techniques such as High-Granularity Quantization and Distributed Arithmetic, we achieve unprecedented efficiency. These models match or surpass the accuracy of previous architectures, reduce hardware resource usage by up to 97%, double the throughput, and half the latency. Additionally, non-permutation-invariant architectures enable smart feature prioritization and efficient FPGA deployment, setting a new benchmark for machine learning in real-time data processing at particle colliders.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Projecting U.S. coastal storm surge risks and impacts with deep learning

Storm surge is one of the deadliest hazards posed by tropical cyclones (TCs), yet assessing its current and future risk is difficult due to the phenomenon’s rarity and physical complexity. Recent advances in artificial intelligence applications to natural hazard modeling suggest a new avenue for addressing this problem. We develop a deep learning storm surge model to efficiently estimate coastal surge risk in the United States from 900 000 synthetic TC events, accounting for projected changes in TC behavior and sea levels. The derived historical 100 year surge (the event with a 1% yearly exceedance probability) agrees well with historical observations and other modeling techniques. When coupled with an inundation model, we find that heightened TC intensities and sea levels by the end of the century result in a 50% increase in population at risk. Key findings include markedly heightened risk in Florida, and critical thresholds identified in Georgia and South Carolina.

RAFT↗
DOE OSTI2025

A neural-network-enhanced parameter-varying framework for multi-objective model predictive control applied to buildings

Management of the electrical grid is becoming more complex due to the increased penetration of alternative energy generation technologies and a broadening diversity of electric loads. This complexity creates challenges in balancing demand and generation that can increase the potential for grid instabilities. One effective way to address this issue is to leverage previously unexploited demand flexibility through advanced control strategies. In this work, we propose an advanced control method, called adaptive neural parameter-varying model predictive control (ANPV-MPC), to control the temperature and energy consumption of a building via its Heating, Ventilation, and Air Conditioning system. ANPV-MPC combines key ideas in parameter-varying control, adaptive control, and online learning strategies to bridge the gap between computationally efficient linear model predictive control and more accurate nonlinear model predictive control. The novelty in ANPV-MPC is the use of a physics-inspired Bayesian neural network to estimate the coefficients of the parameter-varying linear control model. The Bayesian neural network additionally provides uncertainty estimates, triggering online training to capture evolving building system conditions. We show that ANPV-MPC can approximate the building system dynamics with a 28.39% higher accuracy than traditional linear model predictive control, resulting in 36.23% better control performance without increasing complexity of the optimal control problem. ANPV-MPC also adapts in real time to previously unseen conditions using online learning, further improving its performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Sensitivity analysis of numerical modeling input parameters on floating offshore wind turbine loads in extreme idling conditions

Abstract. Floating offshore wind turbine (FOWT) systems are subject to complex environmental loads, with significant potential for damage in extreme storm conditions. Design simulations in these conditions are required to assess the survivability of the device with some level of confidence. Aero-hydro-servo-elastic engineering tools can be used with a reasonable balance of accuracy and computational efficiency. The models require many input parameters to describe the air and water conditions, the system properties, and the load calculations. Each of these parameters has some possible range, due to either statistical uncertainty or variations with time. Variation in the input parameters can have important effects on the uncertainty in the resulting loads, but it is not practical to perform detailed assessments of the impact of this uncertainty for every input parameter. This work demonstrates a method to identify the input parameters that have the most impact on the loads to focus further inspection. The process is done specifically for extreme storm load cases defined in the International Electrotechnical Commission design requirements for floating offshore wind turbines. The analysis was performed using the International Energy Agency Wind 15 MW offshore reference wind turbine atop the University of Maine VolturnUS-S reference platform in two US offshore wind regions, the Gulf of Maine and Humboldt Bay. It was found that the direction of incident waves and current, yaw misalignment, and the length of mooring line sections were among the primary sensitivities.

17 WIND ENERGY↗
DOE OSTI2024

OASIS: Offsetting Active Reconstruction Attacks in Federated Learning

Federated Learning (FL) has garnered significant attention for its potential to protect user privacy while enhancing model training efficiency. For that reason, FL has found its use in various domains, from health care to industrial engineering, especially where data cannot be easily exchanged due to sensitive information or privacy laws. However, recent research has demonstrated that FL protocols can be easily compromised by active reconstruction attacks executed by dishonest servers. These attacks involve the malicious modification of global model parameters, allowing the server to obtain a verbatim copy of users' private data by inverting their gradient updates. Tackling this class of attack remains a crucial challenge due to the strong threat model. In this paper, we propose a defense mechanism, namely OASIS, based on image augmentation that effectively counteracts active reconstruction attacks while preserving model performance. We first uncover the core principle of gradient inversion that enables these attacks and theoretically identify the main conditions by which the defense can be robust regardless of the attack strategies. We then construct our defense with image augmentation showing that it can undermine the attack principle. Comprehensive evaluations demonstrate the efficacy of the defense mechanism highlighting its feasibility as a solution.

deep neural networks↗
DOE OSTI2025

Securing Federated Learning Against Active Reconstruction Attacks

Federated Learning (FL) has amassed notable attention for its ability to preserve user privacy while emphasizing the retainment of model training efficiency. Due to this potential, FL has been integrated in many domains, such as healthcare, finance, law, and industrial engineering, where data cannot be easily exchanged due to sensitive information and strict privacy laws. However, current research has indicated that FL protocols are easily compromised by active data reconstruction attacks employed by actively dishonest servers. The malicious modification of global model parameters allows an actively dishonest server to obtain a direct copy of users’ private data via gradient inversion. Here, this class of attacks is highly underexplored and continues to be a major challenge due to the intense threat model. In this paper, we propose OASIS as a scalable and modality-agnostic defense based on data augmentation that counteracts active data reconstruction attacks while preserving model performance. To generalize our defense, we uncover the intuition behind gradient inversion that enables these attacks and theoretically establish the conditions by which the defense can be considered robust regardless of attack design. From this, we formulate our defense with data augmentation that illustrates its ability to undermine the attack principle. We evaluate OASIS on five real-world datasets–two image-based (ImageNet and CIFAR100) and three text-based (Wikitext, Stack Overflow, and Shakespeare)–which span diverse uses cases such as vision tasks and language modeling. Comprehensive evaluations on these datasets exhibit the efficacy of OASIS and highlight its feasibility as a solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

ATEAM4Py: An Efficient and Scalable Python-Based Model for Charging Demand

This report details the development and implementation of ATEAM4Py, a Python-based simulation model that projects demand for battery electric vehicle (BEV) charging based on adoption trends and consumer behavior. With Exelon’s support, Argonne National Laboratory converted the original Java-based Agent-based Transportation Energy Analysis Model (ATEAM) into Python, resulting in a faster and more efficient tool for forecasting the timing, location, and scale of charging demand growth. ATEAM4Py tackles key challenges in simulation efficiency and runtime, supporting the strategic development of cost-effective grid capacity expansion strategies and ensuring reliable service for stakeholders.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Maximizing machine learning interatomic potential transferability for the discovery of the novel stellated octadecagon Bi18-Pt24 cage structure

Achieving true transferability remains the central challenge for Machine Learning Interatomic Potentials (ML-IAPs) in modeling complex bimetallic nanoclusters across their vast potential energy surfaces. We systematically investigate data selection strategies to optimize the Chebyshev Interaction Model for Efficient Simulation (ChIMES) potential for the Bi-Pt nanoclusters by comparing three innovative sampling methods: Principal Component Analysis (PCA)/k-means (structural diversity), t-distributedStochasticNeighborEmbedding (t-SNE)/k-means (force-space diversity), and hierarchical clustering. Quantitatively, the PCA/k-means strategy proved most effective for global accuracy, yielding the lowest force errors and achieving energy root mean square errors (RMSE) values competitive with Density Functional Theory (DFT), demonstrating excellent accuracy (19.16meV/atom). Structural validation on 34 unique DFT-optimized isomers further confirmed the potential’s high fidelity, with the best model PCA/k-means reproducing structures with an average root mean square deviation (RMSD) of 0.10 Å. However, the t-SNE methods, by maximizing diversity in the force space, demonstrated superior extrapolative power, leading to the more precise prediction of a novel stellated octadecagon Bi18⁢Pt24 cage structure, demonstrating the potential for exploring previously unseen morphologies. Our results establish a clear methodology for strategic data sampling that successfully maximizes ML-IAP transferability, providing an accurate and computationally efficient tool that accelerates the theoretical discovery of complex bimetallic architectures.

Vangheluwe, Raphaël [Université Paris-Saclay, CNRS↗