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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 559 records · Page 31
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DOE OSTI2025

Enhancing Cluster Identification in Atom Probe Tomography Data Using Transfer Learning

Atom Probe Tomography (APT) is a powerful technique for visualizing the atomic-scale distribution of solutes in materials, but quantitative cluster analysis of APT datasets remains a challenge due to the need for subjective parameter selection in clustering algorithms. While distance-based and density-based methods such as HDBSCAN are widely used, their performance is highly sensitive to user-defined parameters, which undermines reproducibility and accuracy. This study proposes an image-based, deep learning-aided workflow for automating parameter selection and cluster detection in APT data analysis. By projecting 3D APT point clouds onto 2D planes, we leverage pretrained convolutional neural networks (ConvNeXt-Tiny and ResNet-50) through transfer learning to predict the number of clusters present in synthetic datasets. The output is used to guide K-means clustering and estimate HDBSCAN parameters, specifically minimum cluster size and minimum sample points. This approach reduces reliance on manual parameter tuning, improving consistency and scalability. The methodology demonstrates the feasibility of using image-based deep learning for interpreting complex spatial patterns in APT data, enabling faster and more objective analysis. The complete workflow and code are made publicly available to support reproducibility and future research.

Density-based clustering↗
DOE OSTI2025

An Advanced Machine Learning and Artificial Intelligence System for Demonstrating Radiation Regulatory Compliance in DOE Accelerator Facilities

In this Phase II proposal, Applied Research LLC (ARLLC), Thomas Jefferson National Accelerator Facility (Jefferson Lab), and Old Dominion University (ODU) propose the combination of domain knowledge (beam characteristics, fixed structural shielding, earthen burden (the soil and foliage added to the dome of the experimental halls as additional shielding), etc.), machine learning (ML) and/or artificial intelligence (AI) to correlate a variety of multi-modal onsite signals and the radiation fields seen in accessible areas of the accelerator site and the site boundary. The ML/AI will consider the complex influence of environmental parameters affecting the radon contribution of the measurements, focusing on actual data obtained from Jefferson Lab. In Phase I, the coded beam and location data were fed into a deep learning model to predict doses at several designated locations in Jefferson Lab’s facility. Moreover, a dense radiation map was generated using only a sparse collection of the samples in a facility. In Phase II, we will develop a software prototype containing a radiation prediction algorithm, dense radiation map algorithms, and background noise prediction algorithms, with actual data used to evaluate the prototype. This work will provide a framework for evaluation of radiation measurement results around the site based on learned responses. In addition, the proposed approach allows more granular mapping of radiation levels. Better understanding and communication of these levels is related to the overall approach in keeping doses to personnel ALARA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Machine learning for reducing noise in RF control signals at industrial accelerators

Industrial particle accelerators typically operate in dirtier environments than research accelerators, leading to increased noise in RF and electronic systems. Furthermore, given that industrial accelerators are mass produced, less attention is given to optimizing the performance of individual systems. As a result, industrial accelerators tend to underperform their own hardware capabilities. Improving signal processing for these machines will improve cost and time margins for deployment, helping to meet the growing demand for accelerators for medical sterilization, food irradiation, cancer treatment, and imaging. Our work focuses on using machine learning techniques to reduce noise in RF signals used for pulse-to-pulse feedback in industrial accelerators. Here we review our algorithms and observed results for simulated RF systems, and discuss next steps with the ultimate goal of deployment on industrial systems.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Resilient Control of Networked Microgrids Using Vertical Federated Reinforcement Learning: Designs and Real-Time Test-Bed Validations

Improving system-level resiliency of networked microgrids against adversarial cyber-attacks is an important aspect in the current regime of increased inverter-based resources (IBRs). To achieve that, this paper contributes in designing a hierarchical control layer, in conjunction with the existing control layers, resilient to adversarial attack signals. Considering model complexities, unknown dynamical behaviors of IBRs, and privacy issues regarding data sharing in multi-party-owned microgrids, designing such a control layer is non-trivial. Here, to tackle these issues, a novel federated reinforcement learning (Fed-RL) method is proposed. To grasp the interconnected dynamics of networked microgrids, the paper develops Federated Soft Actor-Critic (FedSAC) algorithm following the vertical structure of implementing Fed-RL. Next, utilizing the OpenAI Gym interface, we built a custom set-up in GridLAB-D/HELICS co-simulation platform, named Resilient RL Co-simulation (ResRLCoSIM), to train the RL agents with IEEE 123-bus benchmark comprising 3 interconnected microgrids. Finally, the learned policies in the simulation are transferred to the real-time hardware-in-the-loop (HIL) test-bed developed using the high-fidelity Hypersim platform. Finally, experiments show that the simulator-trained RL controllers achieve desirable performance with the test-bed platform, validating the minimization of the sim-to-real gap.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

ORBIT-2: Scaling Exascale Vision Foundation Models for Weather and Climate Downscaling

Sparse observations and coarse-resolution climate models limit effective regional decision-making, underscoring the need for robust downscaling. However, existing AI methods struggle with generalization across variables and geographies and are constrained by the quadratic complexity of Vision Transformer (ViT) self-attention. We introduce ORBIT-2, a scalable foundation model for global, hyper-resolution climate downscaling. ORBIT-2 incorporates two key innovations: (1) Residual Slim ViT (Reslim), a lightweight architecture with residual learning and Bayesian regularization for efficient, robust prediction; and (2) TILES, a tile-wise sequence scaling algorithm that reduces self-attention complexity from quadratic to linear, enabling long-sequence processing and massive parallelism. ORBIT-2 scales to 10 billion parameters across 65,536 GPUs, achieving up to 4.1 ExaFLOPS sustained throughput and 74–98% strong scaling efficiency. It supports downscaling to 0.9 km global resolution and processes sequences up to 4.2 billion tokens. On 7 km resolution benchmarks, ORBIT-2 achieves high accuracy with R2 scores in range of 0.98–0.99 against observation data.

Wang, Xiao [ORNL] (ORCID:0000000165451943)↗
DOE OSTI2025

ORBIT-2 Weather and Climate Downscaling Software Repository

ORBIT-2 is a scalable foundation model for global, hyper-resolution climate and weather downscaling. ORBIT-2 incorporates two key innovations: (1) Residual Slim ViT (Reslim), a lightweight architecture with residual learning and Bayesian regularization for efficient, robust prediction; and (2) TILES, a tile-wise sequence scaling algorithm that reduces self-attention complexity from quadratic to linear, enabling long-sequence processing and massive parallelism. ORBIT-2 scales to 10 billion parameters across 65,536 GPUs, achieving up to 4.1 ExaFLOPS sustained throughput and 74–98% strong scaling efficiency. It supports downscaling to 0.9 km global resolution and processes sequences up to 4.2 billion tokens. On 7 km resolution benchmarks, ORBIT-2 achieves high accuracy with 𝑅2 scores in range of 0.98–0.99 against observation data.

Wang, Xiao [Oak Ridge National Laboratory]↗
DOE OSTI2025

Generative learning for slow manifolds and bifurcation diagrams

In dynamical systems characterized by separation of time scales, the approximation of so called “slow manifolds”, on which the long term dynamics lie, is a useful step for model reduction. Initializing on such slow manifolds is a useful step in modeling, since it circumvents fast transients, and is crucial in multiscale algorithms (like the equation-free approach) alternating between fine scale (fast) and coarser scale (slow) simulations. In a similar spirit, when one studies the infinite time dynamics of systems depending on parameters, the system attractors (e.g., its steady states) lie on bifurcation diagrams (curves for one-parameter continuation, and more generally, on manifolds in state parameter space. Sampling these manifolds gives us representative attractors (here, steady states of ODEs or PDEs) at different parameter values. Algorithms for the systematic construction of these manifolds (slow manifolds, bifurcation diagrams) are required parts of the “traditional” numerical nonlinear dynamics toolkit. In more recent years, as the field of Machine Learning develops, conditional score-based generative models (cSGMs) have been demonstrated to exhibit remarkable capabilities in generating plausible data from target distributions that are conditioned on some given label. It is tempting to exploit such generative models to produce samples of data distributions (points on a slow manifold, steady states on a bifurcation surface) conditioned on (consistent with) some quantity of interest (QoI, observable). In this work, we present a framework for using cSGMs to quickly (a) initialize on a low-dimensional (reduced-order) slow manifold of a multi-time-scale system consistent with desired value(s) of a QoI (a “label”) on the manifold, and (b) approximate steady states in a bifurcation diagram consistent with a (new, out-of-sample) parameter value. This conditional sampling can help uncover the geometry of the reduced slow-manifold and/or approximately “fill in” missing segments of steady states in a bifurcation diagram. Finally, the quantity of interest, which determines how the sampling is conditioned, is either known a priori or identified using manifold learning-based dimensionality reduction techniques applied to the training data.

Dynamical systems↗
DOE OSTI2024

Implementation and (Inverse Modified) Error Analysis for Implicitly Templated ODE-Nets

We focus on learning unknown dynamics from data using ODE-nets templated on implicit numerical initial value problem solvers. First, we perform inverse modified error analysis of the ODE-nets using unrolled implicit schemes for ease of interpretation. It is shown that training an ODE-net using an unrolled implicit scheme returns a close approximation of an inverse modified differential equation (IMDE). In addition, we establish a theoretical basis for hyperparameter selection when training such ODE-nets, whereas current strategies usually treat numerical integration of ODE-nets as a black box. We thus formulate an adaptive algorithm which monitors the level of error and adapts the number of (unrolled) implicit solution iterations during the training process, so that the error of the unrolled approximation is less than the current learning loss. This helps accelerate training while maintaining accuracy. Several numerical experiments are performed to demonstrate the advantages of the proposed algorithm compared to nonadaptive unrollings and validate the theoretical analysis. Here, we also note that this approach naturally allows for incorporating partially known physical terms in the equations, giving rise to what is termed “gray box” identification.

ODE-nets↗
DOE OSTI2025

Rapid data acquisition and machine learning-assisted composition design of functionally graded alloys via wire arc additive manufacturing

Abstract The lack of high-quality datasets in materials science hinders artificial intelligence (AI)-driven alloy design. To address this challenge, wire arc additive manufacturing (WAAM) was employed to fabricate graded alloys, generating extensive data for machine learning (ML)-assisted property prediction. ML models were developed using high-throughput experiments, computational models, and genetic algorithm to optimize feature selection, successfully predicting hardness and porosity. The ML model demonstrated its efficacy by designing a gradient alloy with enhanced properties. However, scaling up revealed uncertainties in tensile property and porosity due to differences in size and thermal conditions between the designed alloy build and the gradient print used to construct the ML model. This underscores the need for uncertainty quantification and process optimization in WAAM-driven alloy design. Our work advances AI-integrated additive manufacturing, offering a rapid approach to exploring process–structure–property relationships and accelerating materials development.

Wang, Xin↗
DOE OSTI2025

ReVise: A Human-AI Interface for Incremental Algorithmic Recourse

The recent adoption of artificial intelligence in socio-technical systems raises concerns about the black-box nature of the resulting decisions in fields such as hiring, finance, admissions, etc. If data subjects—such as job applicants, loan applicants, and students—receive an unfavorable outcome, they may be interested in algorithmic recourse, which involves updating certain features to yield a more favorable result when re-evaluated by algorithmic decision-making. Unfortunately, when individuals do not fully understand the incremental steps needed to change their circumstances, they risk following misguided paths that can lead to significant, long-term adverse consequences. Existing recourse approaches focus exclusively on the final recourse goal but neglect the possible incremental steps to reach the goal with real-life constraints, user preferences, and model artifacts. To address this gap, we formulate a visual analytic workflow for incremental recourse planning in collaboration with AI/ML experts and contribute an interactive visualization interface that helps data subjects efficiently navigate the recourse alternatives and make an informed decision. We also present one of the many usage scenarios, developed during exploratory feedback sessions with twelve graduate students using a real-world dataset, which demonstrates that our approach can be instrumental for data subjects in choosing a suitable recourse path.

algorithmic recourse↗
DOE OSTI2026

Low-latency Jet Tagging for HL-LHC Using Transformer Architectures

Transformers are the state-of-the-art model architectures and widely used in application areas of machine learning. However the performance of such architectures is less well explored in the ultra-low latency domains where deployment on FPGAs or ASICs is required. Such domains include the trigger and data acquisition systems of the LHC experiments. We present a transformer-based algorithm for jet tagging built with the HGQ2 framework, which is able to produce a model with heterogeneous bitwidths for fast inference on FPGAs, as required in the trigger systems at the LHC experiments. The bitwidths are acquired during training by minimizing the total bit operations as an additional parameter. By allowing a bitwidth of zero, the model is pruned in-situ during training. Using this quantization-aware approach, our algorithm achieves state-of-the-art performance while also retaining permutation invariance which is a key property for particle physics applications. Due to the strength of transformers in representation learning, our work also serves as a stepping stone for the development of a larger foundation model for trigger applications.

Laatu, Lauri [Imperial Coll., London]↗
DOE OSTI2025

Leveraging operator learning to accelerate convergence of the preconditioned conjugate gradient method

We propose a new deflation strategy to accelerate the convergence of the preconditioned conjugate gradient (PCG) method for solving parametric large-scale linear systems of equations. Unlike traditional deflation techniques that rely on eigenvector approximations or recycled Krylov subspaces, we generate the deflation subspaces using operator learning, specifically the Deep Operator Network (DeepONet). To this aim, we introduce two complementary approaches for assembling the deflation operators. The first approach approximates near-null space vectors of the discrete PDE operator using the basis functions learned by the DeepONet. The second approach directly leverages solutions predicted by the DeepONet. To further enhance convergence, we also propose several strategies for prescribing the sparsity pattern of the deflation operator. Here, a comprehensive set of numerical experiments encompassing steady-state, time-dependent, scalar, and vector-valued problems posed on both structured and unstructured geometries is presented and demonstrates the effectiveness of the proposed DeepONet-based deflated PCG method, as well as its generalization across a wide range of model parameters and problem resolutions.

Deflation↗
DOE OSTI2025

Scalable Hybrid Learning Techniques for Scientific Data Compression

Data compression is becoming critical for storing scientific data because many scientific applications need to store large amounts of data and post process this data for scientific discovery. Unlike image and video compression algorithms that limit errors to primary data (PD), scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). Here, this article presents a physics-informed compression technique implemented as an end-to-end, scalable, GPU-based pipeline for data compression that addresses this requirement. Our hybrid compression technique combines machine learning techniques and standard compression methods. Specifically, we combine an autoencoder, an error-bounded lossy compressor to provide guarantees on raw data error, and a constraint satisfaction post-processing step to preserve the QoIs within a minimal error (generally less than floating point error). The effectiveness of the data compression pipeline is demonstrated by compressing nuclear fusion simulation data generated by a large-scale fusion code, XGC, which produces hundreds of terabytes of data in a single day. Our approach works within the ADIOS framework and results in compression by a factor of more than 150 while requiring only a few percent of the computational resources necessary for generating the data, making the overall approach highly effective for practical scenarios.

ITER↗
DOE OSTI2024

Model-free stabilization via Extremum Seeking using a cost neural estimator

In this paper, a fully model-free architecture for vertical stabilization of thermonuclear plasmas in tokamak experimental reactors is presented. For the first time, an Extremum Seeking control algorithm is combined with neural networks to estimate the Lyapunov function to be minimized, resulting in a fully data-driven control architecture. The performance of different neural networks are compared. Specifically, Multilayer Perceptrons and Extreme Learning Machines are considered. The proposed architecture is tested in simulation to show that it can counteract relevant plasma disturbances, resulting in a significant improvement in terms of the achievable operative space compared to the Extremum Seeking algorithm, which still relies on model-based cost estimator.

42 ENGINEERING↗
DOE OSTI2025

Quantum approximate multi-objective optimization

The goal of multi-objective optimization is to understand optimal trade-offs between competing objective functions by finding the Pareto front, that is, the set of all Pareto-optimal solutions, where no objective can be improved without degrading another one. Multi-objective optimization can be challenging classically, even if the corresponding single-objective optimization problems are efficiently solvable. Thus, multi-objective optimization represents a compelling problem class to analyze with quantum computers. Here we use a low-depth quantum approximate optimization algorithm to approximate the optimal Pareto front of certain multi-objective weighted maximum-cut problems. We demonstrate its performance on an IBM Quantum computer, as well as with matrix product state numerical simulation, and show its potential to outperform classical approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.

Cuillier, Paul↗
DOE OSTI2024

Accelerated CO2 Storage Optimization Using Multi-Resolution Fourier Neural Operator at the Illinois Basin Decatur Project (IBDP)

This paper presents a deep learning-based approach for optimizing CO2 injection in carbon capture and storage (CCS) operations. We developed a multi-resolution machine learning model to significantly reduce data generation costs. Utilizing this proxy model, we implemented a multi-objective genetic algorithm to optimize well control during the CO2 injection process. The proposed approach was applied to the Illinois Basin Decatur Project (IBDP), successfully optimizing the CO2 injection schedule based on three key objectives: maximizing the amount of CO2 stored, maximizing sweep efficiency, and minimizing pressure increase. The use of the proxy model accelerated the optimization workflow by two orders of magnitude, while the cost of data generation for the proxy model was reduced by 90% by utilizing a coarse-scale model.

accelerated CO2 storage optimization↗