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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

Bias-Variance Trade-Off in Physics-Informed Neural Networks with Randomized Smoothing for High-Dimensional PDEs

Physics-Informed Neural Networks (PINNs) have triggered a paradigm shift in scientific computing, leveraging mesh-free properties and robust approximation capabilities. While proving effective for low-dimensional partial differential equations (PDEs), the computational cost of PINNs remains a hurdle in high-dimensional scenarios. This is particularly pronounced when computing high-order and high-dimensional derivatives in the physics-informed loss. Randomized Smoothing PINN (RS-PINN) introduces Gaussian noise for stochastic smoothing of the original neural net model, enabling the use of Monte Carlo methods for derivative approximation, which eliminates the need for costly automatic differentiation. Despite its computational efficiency, especially in the approximation of high-dimensional derivatives, RS-PINN introduces biases in both loss and gradients, negatively impacting convergence, especially when coupled with stochastic gradient descent (SGD) algorithms. We present a comprehensive analysis of biases in RS-PINN, attributing them to the nonlinearity of the Mean Squared Error (MSE) loss as well as the intrinsic nonlinearity of the PDE itself. We propose tailored bias correction techniques, delineating their application based on the order of PDE nonlinearity. The derivation of an unbiased RS-PINN allows for a detailed examination of its advantages and disadvantages compared to the biased version. Specifically, the biased version has a lower variance and runs faster than the unbiased version, but it is less accurate due to the bias. To optimize the bias-variance trade-off, we combine the two approaches in a hybrid method that balances the rapid convergence of the biased version with the high accuracy of the unbiased version. In addition to methodological contributions, we present an enhanced implementation of RS-PINN. Extensive experiments on diverse high-dimensional PDEs, including Fokker-Planck, Hamilton-Jacobi-Bellman (HJB), viscous Burgers’, Allen-Cahn, and Sine-Gordon equations, illustrate the bias-variance trade-off and highlight the effectiveness of the hybrid RS-PINN. Empirical guidelines are provided for selecting biased, unbiased, or hybrid versions, depending on the dimensionality and nonlinearity of the specific PDE problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Distilling the Essential Elements of Nuclear Binding via Neural-Network Quantum States

To distill the essential elements of nuclear binding, we seek the simplest Hamiltonian capable of modeling atomic nuclei with percent-level accuracy. A critical aspect of this endeavor consists of accurately solving the quantum many-body problem without incurring an exponential computing cost with the number of nucleons. Furthermore, we address this challenge by leveraging a variational Monte Carlo method based on a highly expressive neural-network quantum state ansatz. In addition to computing binding energies and charge radii of nuclei with up to 𝐴 = 20 nucleons, by evaluating their magnetic moments, we demonstrate that neural-network quantum states are able to correctly capture the self-emerging nuclear shell structure. To this end, we introduce a novel computational protocol based on adding an external magnetic field to the nuclear Hamiltonian, which allows the neural network to learn the preferred polarization of the nucleus within the given magnetic field.

Binding energy & masses↗
DOE OSTI2025

Efficient Signal Processing in BOTDA: Utilizing PCA and PCA-Based Neural Networks for Temperature Monitoring

This work presents a comparative analysis of the various signal processing techniques used in the Brillouin gain spectrum (BGS) peak estimation. Traditional fitting methods such as Lorentzian curve fitting (LCF) are slow and less effective in noisy data. PCA-based methods were tested on the experimental data: A Euclidian distance-based approach, and a probabilistic deep neural network (PDNN) based approach, both using 5 principal components to represent a single BGS. Both methods significantly reduce computational time with respect to LCF, whereas PDNN offers uncertainty insights along with the parameter value. Measuring a range of temperatures, analyzing accuracy, and speed, it can be concluded that PCA trained PDNN outperforms other methods, and appears to be helpful in scenario where large datasets are generated.

Brillouin optical time domain analysis↗
DOE OSTI2026

RU-net for automatic characterization of TRISO fuel cross sections

During irradiation, phenomena such as kernel swelling and buffer densification may impact the performance of tristructural isotropic (TRISO) particle fuel. Post-irradiation microscopy is often used to identify these irradiation-induced morphologic changes. However, each fuel compact generally contains thousands of TRISO particles. Manually performing the work to get statistical information on these phenomena is cumbersome and subjective. Here, to reduce the subjectivity inherent in that process and to accelerate data analysis, we used convolutional neural networks (CNNs) to automatically segment cross-sectional images of microscopic TRISO layers. CNNs are a class of machine-learning algorithms specifically designed for processing structured grid data. They have gained popularity in recent years due to their remarkable performance in various computer vision tasks, including image classification, object detection, and image segmentation. In this research, we generated a large irradiated TRISO layer dataset with more than 2,000 microscopic images of cross-sectional TRISO particles and the corresponding annotated images. Based on these annotated images, we used different CNNs to automatically segment different TRISO layers. These CNNs include RU-Net (developed in this study), as well as three existing architectures: U-Net, Residual Network (ResNet), and Attention U-Net. The preliminary results show that the model based on RU-Net performs best in terms of Intersection over Union (IoU). Using CNN models, we can expedite the analysis of TRISO particle cross sections, significantly reducing the manual labor involved and improving the objectivity of the segmentation results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Kilonova light-curve interpolation with neural networks

Kilonovae are the electromagnetic transients created by the radioactive decay of freshly synthesized elements in the environment surrounding a neutron star merger. To study the fundamental physics in these complex environments, kilonova modeling requires, in part, the use of radiative transfer simulations. The microphysics involved in these simulations results in high computational cost, prompting the use of emulators for parameter inference applications. Utilizing a training set of 22 248 high-fidelity simulations (composed of 412 unique ejecta parameter combinations evaluated at 54 viewing angles), we use a neural network to efficiently train on existing radiative transfer simulations and predict light curves for new parameters in a fast and computationally efficient manner. Our neural network can generate millions of new light curves in under a minute. We discuss our emulator's degree of off-sample reliability and parameter inference of the AT2017gfo observational data. Finally, we discuss tension introduced by multiband inference in the parameter inference results, particularly with regard to the neural network's recovery of viewing angle. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
DOE OSTI2026

Multidimensional Distributional Neural Network Output Demonstrated in Super‐Resolution of Surface Wind Speed

Accurate quantification of uncertainty in neural network predictions remains a central challenge for scientific applications involving high-dimensional, correlated data. While existing methods capture either aleatoric or epistemic uncertainty, few offer closed-form, multidimensional distributions that preserve spatial correlation while remaining computationally tractable. In this work, we present a framework for training neural networks with a multidimensional Gaussian loss, generating a closed-form predictive distribution over outputs informed by non-identically distributed training data. Our approach captures aleatoric uncertainty by iteratively estimating the means and covariance matrices, and is demonstrated on a super-resolution example out-of-training-sample. We leverage a Fourier representation of the covariance matrix to stabilize network training and preserve spatial correlation. We introduce a novel regularization strategy—referred to as information sharing—that interpolates between image-specific and global covariance estimates, enabling convergence of the super-resolution downscaling network trained on image-specific distributional loss functions. This framework allows for efficient sampling, explicit correlation modeling, and extensions to more complex distribution families all without disrupting prediction performance. We demonstrate the method on a surface wind speed downscaling task and discuss its broader applicability to uncertainty-aware prediction in scientific models.

17 WIND ENERGY↗
DOE OSTI2024

A machine learning decision criterion for reducing scan time for hyperspectral neutron computed tomography systems

We present the first machine learning-based autonomous hyperspectral neutron computed tomography experiment performed at the Spallation Neutron Source. Hyperspectral neutron computed tomography allows the characterization of samples by enabling the reconstruction of crystallographic information and elemental/isotopic composition of objects relevant to materials science. High quality reconstructions using traditional algorithms such as the filtered back projection require a high signal-to-noise ratio across a wide wavelength range combined with a large number of projections. This results in scan times of several days to acquire hundreds of hyperspectral projections, during which end users have minimal feedback. To address these challenges, a golden ratio scanning protocol combined with model-based image reconstruction algorithms have been proposed. This novel approach enables high quality real-time reconstructions from streaming experimental data, thus providing feedback to users, while requiring fewer yet a fixed number of projections compared to the filtered back projection method. In this paper, we propose a novel machine learning criterion that can terminate a streaming neutron tomography scan once sufficient information is obtained based on the current set of measurements. Our decision criterion uses a quality score which combines a reference-free image quality metric computed using a pre-trained deep neural network with a metric that measures differences between consecutive reconstructions. The results show that our method can reduce the measurement time by approximately a factor of five compared to a baseline method based on filtered back projection for the samples we studied while automatically terminating the scans.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Decode the Workload: Training Deep Learning Models for Efficient Compute Cluster Representation

Monitoring the status of a high throughput computing cluster running computationally intensive production jobs is a crucial yet challenging system administration task due to the complexity of such systems. To this end, we train autoencoders using the Linux kernel CPU metrics of the cluster. Additionally, we explore assisting these models with graph neural networks to share information across threads within a compute node. The models are compared in terms of their ability to: 1) Produce a compressed latent representation that captures the salient features of the input, 2) Detect anomalous activity, and 3) Make distinction between different kinds of jobs run at Jefferson Lab. The goal is to have a robust encoder whose compressed embeddings are used for several downstream tasks. We extend this study further by deploying these models in a human-in-the-loop production-based setting for the anomaly detection task and discuss the associated implementation aspects such as continual learning and the criterion to generate alarms. This study represents a first step in the endeavor towards building self-supervised large-scale foundation models for computing centers.

Mohammed, Ahmed↗
DOE OSTI2025

AutoTandemML: Active Learning Enhanced Tandem Neural Networks for Inverse Design Problems

Inverse design in science and engineering involves determining optimal design parameters that achieve desired performance outcomes, a process often hindered by the complexity and high dimensionality of design spaces, leading to significant computational costs. To tackle this challenge, we propose a novel hybrid approach that combines active learning with Tandem Neural Networks to enhance the efficiency and effectiveness of solving inverse design problems. Active learning allows to selectively sample the most informative data points, reducing the required dataset size without compromising accuracy. We investigate this approach using three benchmark problems: airfoil inverse design, photonic surface inverse design, and scalar boundary condition reconstruction in diffusion partial differential equations. We demonstrate that integrating active learning with Tandem Neural Networks outperforms standard approaches across the benchmark suite, achieving better accuracy with fewer training samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Effective many-body interactions in reduced-dimensionality spaces through neural network models

Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head on. Therefore, developing reduced-dimensionality representations that encapsulate complex correlation effects in many-body systems is crucial to advance the understanding of these complicated problems. However, a numerical evaluation of these predictive models can still be associated with a significant computational overhead. To address this challenge, in this paper we discuss a combined framework that integrates recent advances in the development of active-space representations of coupled cluster (CC) downfolded Hamiltonians with neural network approaches. The primary objective of this effort is to train neural networks to eliminate the computationally expensive steps required for evaluating hundreds or thousands of Hugenholtz diagrams, which correspond to multidimensional tensor contractions necessary for evaluating a many-body form of downfolded effective Hamiltonians. Using small molecular systems (the H 2 O and HF molecules) as examples, we demonstrate that training neural networks employing effective Hamiltonians for a few nuclear geometries of molecules can accurately interpolate or extrapolate their forms to other geometrical configurations characterized by different intensities of correlation effects. We also discuss differences between effective interactions that define CC downfolded Hamiltonians with those of bare Hamiltonians defined by Coulomb interactions in the active spaces. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

IRIS-GNN: Leveraging Graph Neural Networks for Scheduling on Truly Heterogeneous Runtime Systems

The diversity of accelerators in computer systems poses significant challenges for software developers, such as managing vendor-specific compiler toolchains, code fragmentation requiring different kernel implementations, and performance portability issues. To address these, the Intelligent Runtime System (IRIS) was developed. IRIS works across various systems, from smartphones to supercomputers, enabling automatic performance scaling based on available accelerators. It introduces abstract tasks for seamless execution transitions between accelerators while ensuring memory consistency and task dependencies. Although IRIS simplifies system details, optimal dynamic scheduling still requires user input to understand workload structures. To address this, we introduce a new scheduling policy for IRIS, termed IRIS-GNN, which is the first IRIS hybrid policy that operates in conjunction with the dynamic policies. This policy employs a Graph-Neural Network (GNN) to conduct Graph Classification of any task graphs submitted to IRIS. This GNN analyzes the structure and attributes of the task graph, categorizing it as either locality, concurrency, or mixed. This classification subsequently guides the selection of the dynamic policy used by IRIS. We provide a comparison of the performance of IRIS-GNN against the complete spectrum of IRIS’s dynamic policies, assess the overhead introduced by the GNN within this scheduling framework, and ultimately explore its practical application in real-world scenarios.

Johnston, Beau↗
DOE OSTI2026

Component-Level Inverse Design of Transmon Qubits Using Neural Networks

Designing a superconducting qubit to realize specific Hamiltonian parameters typically requires iterating through a time and compute-intensive forward loop in which the designer chooses a layout geometry, simulates it, extracts circuit parameters such as capacitances, and refines the geometry. We study the inverse version of this task using a neural-network workflow that maps target Hamiltonian parameters directly to component-level layout parameters, which we subsequently demonstrate on a planar transmon layout. During training, we pair the inverse model with a frozen forward surrogate model and evaluate the loss in Hamiltonian space rather than in layout-parameter space. In validation against a conventional EM solver, 97% of generated designs produce usable geometries, and the inverse-plus-surrogate pipeline reaches mean percent errors of 0.73% for qubit frequency and 1.58% for anharmonicity, comparable to or below the fabrication and simulation-to-measurement uncertainty expected for academic-process transmon devices of this type. A single pipeline query takes ~60 ms on CPU, versus ~2 min for a conventional EM capacitance extraction on the same hardware, a speedup of approximately 2,000x. Batching minimizes the AI model inference overhead, reducing the runtime to 3.1 microseconds per sample on CPU and 2.6 microseconds per sample on GPU at a batch size of 2048, resulting in speedups of 3.9 x 10^7 and 4.6 x 10^7, respectively, relative to a single conventional CPU EM extraction. Our results indicate that component-level inverse design usefully extends and complements conventional EM simulation, including for small datasets on the order of 1,000 samples.

Seidel, Olivia [Fermilab; Texas U., Arlington]↗
DOE OSTI2024

Rapid Inverse Parameter Inference Using Physics-Informed Neural Network

As Li-ion batteries become more essential in today's economy, tools need to be developed to accurately and rapidly diagnose a battery's internal state-of-health. Using a Li-ion battery's (high-rate) voltage response, it is proposed to determine a battery's internal state through Bayesian calibration. However, Bayesian calibration is notoriously slow and requires thousands of model runs. To accelerate parameter inference using Bayesian calibration, a surrogate model is developed to replace the underlying physics-based Li-ion model. Developing a surrogate model for rapid Bayesian calibration analysis is discussed for both the single particle model (SPM) and the pseudo two-dimensional (P2D) model. Surrogate models are constructed using physics-informed neural networks (PINNs) that encode the influence of internal properties on observed voltage responses. In practice, a neural network can be trained by: 1) using simulation results of the physics-based model (i.e., a data-loss approach); 2) using the residuals of the governing equations themselves (i.e., a physics-loss approach); or 3) using a combination of simulation results and governing equation residuals. In the present work, PINNs are developed using a variety of training losses and neural network architectures. In this analysis, it is shown that a PINN surrogate model can be reliably trained with only physics-informed loss. However, using a coupled data-informed and physics-loss approach produced the most accurate PINNs.

Bayesian calibration↗
DOE OSTI2025

NeuralMie (v1.0): an aerosol optics emulator

The direct interactions of atmospheric aerosols with radiation significantly impact the Earth's climate and weather and are important to represent accurately in simulations of the atmosphere. This work introduces two contributions to enable a more accurate representation of aerosol optics in atmosphere models: (1) NeuralMie, a neural network Mie scattering emulator that can directly compute the bulk optical properties of a diverse range of aerosol populations and is appropriate for use in atmosphere simulations where aerosol optical properties are parameterized, and (2) TAMie, a fast Python-based Mie scattering code based on the Toon and Ackerman (1981) Mie scattering algorithm that can represent both homogeneous and coated particles. TAMie achieves speed and accuracy comparable to established Fortran Mie codes and is used to produce training data for NeuralMie. NeuralMie is highly flexible and can be used for a wide range of particle types, wavelengths, and mixing assumptions. It can represent core-shell scattering and, by directly estimating bulk optical properties, is more efficient than existing Mie code and Mie code emulators while incurring negligible error compared to existing aerosol optics parameterization schemes (0.08 % mean absolute percentage error).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Geometry-aware training of factorized layers in tensor Tucker format

Reducing parameter redundancies in neural network architectures is crucial for achieving feasible computational and memory requirements during train and inference of large networks. Given its easy implementation and flexibility, one promising approach is layer factorization, which reshapes weight tensors into a matrix format and parameterizes it as the product of two rank-r matrices. However, this family of approaches often requires an initial full-model warm-up phase, prior knowledge of a feasible rank, and it is sensitive to parameter initialization.In this work, we introduce a novel approach to train the factors of a Tucker decomposition of the weight tensors. Our training proposal proves to be optimal in locally approximating the original unfactorized dynamics and stable for the initialization. Furthermore, the rank of each mode is dynamically updated during training.We provide a theoretical analysis of the algorithm, showing convergence, approximation and local descent guarantees. The method's performance is further illustrated through a variety of experiments, showing remarkable training compression rates and comparable or even better performance than the full baseline and alternative layer factorization strategies.

Zangrando, Emanuele [Gran Sasso Science Institute ↗