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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

TorchBraid: High-Performance Layer-Parallel Training of Deep Neural Networks with MPI and GPU Acceleration

TorchBraid is a high-performance implementation of layer-parallel training for deep neural networks (DNNs) supporting MPI-based parallelism and GPU acceleration. Layer-parallel training has been developed to overcome the serialization inherent in forward and backward propagation of DNNs that limits utilization of computational resources in the strong scaling limit. To achieve this, TorchBraid integrates the PyTorch neural network framework with the state-of-the-art XBraid time-parallel library. Furthermore, this article presents the use and performance of TorchBraid, in addition to solutions for overcoming the algorithmic challenges inherent in combining automatic differentiation with layer-parallel. Results are presented with and without GPU acceleration for the Tiny ImageNet and MNIST image classification data sets, as well as recurrent neural networks. Overall, TorchBraid enables fast training of DNNs, both in a strong and weak scaling context. In addition to the TorchBraid software, several new advances in applying layer-parallel algorithms are detailed. Integration of layer-parallel with data-parallel algorithms is presented for the first time, showing the computational advantages of the combination. Standard deep learning techniques, like batch-normalization, are developed for layer-parallel training. Finally, a new approach combining layer-parallel with spatial coarsening in order to accelerate training for 3D image classification shows roughly a 10× speedup over serial execution.

Layer-parallel↗
DOE OSTI2021

DETECTING FIRE WITH MACHINE LEARNING-ENABLED VISUAL MONITORING FOR NUCLEAR POWER PLANT ENVIRONMENTS

Nuclear power plants are experiencing significant cost challenges to remain competitive with other energy-generation utilities. Unlike other industries, the cost of operation and maintenance activities is mostly attributed to workforce costs. To mitigate this, nuclear power plant stakeholders are increasingly interested in the development and deployment of machine learning methods to potentially automate or augment manually intensive tasks to reduce costs, especially for monitoring activities. One monitoring function that is visually demanding and that can occur frequently to meet the requirements of a fire protection program is visually monitoring an area for fire occurrence. Currently, fire watch activities consist of a worker physically stationed at a given location with the sole responsibility of observing a given area to ensure a fire is detected and mitigated promptly. This effort focused on the development and evaluation of a suitable deep convolutional neural network to classify individual video frames at a sub-second frequency for the occurrence of “fire” and “no fire” in varying industrial environments similar to nuclear power plants. It is believed that a trained neural network model could be integrated with existing facility video surveillance camera feeds to generate alerts when fire inferences occur in individual frames captured at sub-second temporal resolutions. Extensive effort was dedicated to identifying and curating suitable imagery training data representing varying environments and scene settings with and without flame features to maximize generalization in nuclear power plant environments. The data collection effort resulted in the aggregation of a large, labeled image library exceeding 12,000 images to support model training for diverse industrial environments. A deep neural network model incorporating parallel multi-scale capabilities was developed and trained to support accurate image-based detection of flame incidents of varying sizes and spectral feature properties within heterogeneous scenes. Analysis results show that the trained model can achieve high inference accuracy despite heterogeneous scene environments and components. Testing accuracy exceeded 95.0 percent with very low false positive and false negative inferences.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Layer-Parallel Training of Deep Residual Neural Networks

Residual neural networks (ResNets) are a promising class of deep neural networks that have shown excellent performance for a number of learning tasks, e.g., image classification and recognition. Mathematically, ResNet architectures can be interpreted as forward Euler discretizations of a nonlinear initial value problem whose time-dependent control variables represent the weights of the neural network. Hence, training a ResNet can be cast as an optimal control problem of the associated dynamical system. For similar time-dependent optimal control problems arising in engineering applications, parallel-in-time methods have shown notable improvements in scalability. This paper demonstrates the use of those techniques for efficient and effective training of ResNets. The proposed algorithms replace the classical (sequential) forward and backward propagation through the network layers with a parallel nonlinear multigrid iteration applied to the layer domain. This adds a new dimension of parallelism across layers that is attractive when training very deep networks. From this basic idea, we derive multiple layer-parallel methods. The most efficient version employs a simultaneous optimization approach where updates to the network parameters are based on inexact gradient information in order to speed up the training process. Finally, using numerical examples from supervised classification, we demonstrate that the new approach achieves a training performance similar to that of traditional methods, but enables layer-parallelism and thus provides speedup over layer-serial methods through greater concurrency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hybrid Quantum-Classical Neural Networks

Deep learning is one of the most successful and far-reaching strategies used in machine learning today. However, the scale and utility of neural networks is still greatly limited by the current hardware used to train them. These concerns have become increasingly pressing as conventional computers are soon expected to approach the physical limitations that will slow their performance improvements in the near future. For these reasons, scientists have begun to explore alternative computing platforms, like quantum computers, for training neural networks. In recent years, variational quantum circuits have emerged as one of the most successful approaches to quantum deep learning on noisy intermediate scale quantum devices. We propose a hybrid quantum-classical neural network architecture where each neuron is a variational quantum circuit. We empirically analyze the performance of this hybrid neural network on a series of binary classification data sets using a simulated IBM universal quantum computer and a state-of-the-art IBM universal quantum computer. On the simulated hardware, we observe that the hybrid neural network achieves around 10% higher classification accuracy and 20% better minimization of the cost function than an individual variational quantum circuit. On the quantum hardware, we observe that each model only performs well when the qubit and gate count is sufficiently small.

Arthur, Davis↗
DOE OSTI2021

Recovering the phase and amplitude of X-ray FEL pulses using neural networks and differentiable models

Dynamics experiments are an important use-case for X-ray free-electron lasers (XFELs), but time-domain measurements of the X-ray pulses themselves remain a challenge. Shot-by-shot X-ray diagnostics could enable a new class of simpler and potentially higher-resolution pump-probe experiments. Here, we report training neural networks to combine low-resolution measurements in both the time and frequency domains to recover X-ray pulses at high-resolution. Critically, we also recover the phase, opening the door to coherent-control experiments with XFELs. The model-based generative neural-network architecture can be trained directly on unlabeled experimental data and is fast enough for real-time analysis on the new generation of MHz XFELs.

42 ENGINEERING↗
DOE OSTI2023

Fast uncertainty estimates in deep learning interatomic potentials

Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and material properties. A common short-coming shared by current approaches, however, is that neural networks only give point estimates of their predictions and do not come with predictive uncertainties associated with these estimates. Existing uncertainty quantification efforts have primarily leveraged the standard deviation of predictions across an ensemble of independently trained neural networks. This incurs a large computational overhead in both training and prediction, resulting in order-of-magnitude more expensive predictions. Here, we propose a method to estimate the predictive uncertainty based on a single neural network without the need for an ensemble. This allows us to obtain uncertainty estimates with virtually no additional computational overhead over standard training and inference. We demonstrate that the quality of the uncertainty estimates matches those obtained from deep ensembles. We further examine the uncertainty estimates of our methods and deep ensembles across the configuration space of our test system and compare the uncertainties to the potential energy surface. Finally, we study the efficacy of the method in an active learning setting and find the results to match an ensemble-based strategy at order-of-magnitude reduced computational cost.

Chemistry↗
DOE OSTI2021

DeepM&Mnet: Inferring the electroconvection multiphysics fields based on operator approximation by neural networks

Electroconvection is a multiphysics problem involving coupling of the flow field with the electric field as well as the cation and anion concentration fields. Here, we use electroconvection as a benchmark problem to put forward a new data assimilation framework, the DeepM&Mnet, for simulating multiphysics and multiscale problems at speeds much faster than standard numerical methods using pre-trained neural networks. We first pre-train DeepONets that can predict independently each field, given general inputs from the rest of the fields of the coupled system. DeepONets can approximate nonlinear operators and are composed of two sub-networks, a branch net for the input fields and a trunk net for the locations of the output field. DeepONets, which are extremely fast, are used as building blocks in the DeepM&Mnet and form constraints for the multiphysics solution along with some sparse available measurements of any of the fields. We demonstrate the new methodology and document the accuracy of each individual DeepONet, and subsequently we present two different DeepM&Mnet architectures that infer accurately and efficiently 2D electroconvection fields for unseen electric potentials. Furthermore, the DeepM&Mnet framework is general and can be applied for building any complex multiphysics and multiscale models based on very few measurements using pre-trained DeepONets in a “plug-and-play” mode.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Suppressing simulation bias in multi-modal data using transfer learning

Abstract Many problems in science and engineering require making predictions based on few observations. To build a robust predictive model, these sparse data may need to be augmented with simulated data, especially when the design space is multi-dimensional. Simulations, however, often suffer from an inherent bias. Estimation of this bias may be poorly constrained not only because of data sparsity, but also because traditional predictive models fit only one type of observed outputs, such as scalars or images, instead of all available output data modalities, which might have been acquired and simulated at great cost. To break this limitation and open up the path for multi-modal calibration, we propose to combine a novel, transfer learning technique for suppressing the bias with recent developments in deep learning, which allow building predictive models with multi-modal outputs. First, we train an initial neural network model on simulated data to learn important correlations between different output modalities and between simulation inputs and outputs. Then, the model is partially retrained, or transfer learned, to fit the experiments; a method that has never been implemented in this type of architecture. Using fewer than 10 inertial confinement fusion experiments for training, transfer learning systematically improves the simulation predictions while a simple output calibration, which we design as a baseline, makes the predictions worse. We also offer extensive cross-validation with real and carefully designed synthetic data. The method described in this paper can be applied to a wide range of problems that require transferring knowledge from simulations to the domain of experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Speeding up and reducing memory usage for scientific machine learning via mixed precision

Scientific machine learning (SciML) has emerged as a versatile approach to address complex computational science and engineering problems. Within this field, physics-informed neural networks (PINNs) and deep operator networks (DeepONets) stand out as the leading techniques for solving partial differential equations by incorporating both physical equations and experimental data. However, training PINNs and DeepONets require significant computational resources, including long computational times and large amounts of memory. In search of computational efficiency, training neural networks using half precision (float16) rather than the conventional single (float32) or double (float64) precision has gained substantial interest, given the inherent benefits of reduced computational time and memory consumed. However, we find that float16 cannot be applied to SciML methods, because of gradient divergence at the start of training, weight updates going to zero, and the inability to converge to a local minima. To overcome these limitations, we explore mixed precision, which is an approach that combines the float16 and float32 numerical formats to reduce memory usage and increase computational speed. Our experiments showcase that mixed precision training not only substantially decreases training times and memory demands but also maintains model accuracy. Here, we also reinforce our empirical observations with a theoretical analysis. The research has broad implications for SciML in various computational applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Super resolution convolutional neural network for feature extraction in spectroscopic data

Two dimensional (2D) peak finding is a common practice in data analysis for physics experiments, which is typically achieved by computing the local derivatives. However, this method is inherently unstable when the local landscape is complicated or the signal-to-noise ratio of the data is low. In this work, we propose a new method in which the peak tracking task is formalized as an inverse problem, which thus can be solved with a convolutional neural network (CNN). In addition, we show that the underlying physics principle of the experiments can be used to generate the training data. By generalizing the trained neural network on real experimental data, we show that the CNN method can achieve comparable or better results than traditional derivative based methods. This approach can be further generalized in different physics experiments when the physical process is known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Multi-Level Structural Damage Characterization Using Sparse Acoustic Sensor Networks and Knowledge Transferred Deep Learning

Standard structural health monitoring techniques face well-known difficulties for comprehensive defect diagnosis in real-world structures that have structural, material, or geometric complexity. This motivates the exploration of machine-learning-based structural health monitoring methods in complex structures. However, creating sufficient training data sets with various defects is an ongoing challenge for data-driven machine (deep) learning algorithms. The ability to transfer the knowledge of a trained neural network from one component to another or to other sections of the same component would drastically reduce the required training data set. Also, it would facilitate computationally inexpensive machine learning based inspection systems. In this work, a machine-learning-based multi-level damage characterization is demonstrated with the ability to transfer trained knowledge within the sparse sensor network. A novel network spatial assistance and an adaptive convolution technique are proposed for efficient knowledge transfer within the deep learning algorithm. Proposed structural health monitoring method is experimentally evaluated on an aluminum plate with artificially induced defects. It was observed that the method improves the performance of knowledge transferred damage characterization by 50% during localization and 24% during severity assessment. Further, experiments using time windows with and without multiple edge reflections are studied. Results reveal that multiply scattered waves contain rich and deterministic defect signatures that can be mined using deep learning neural networks, improving the accuracy of both identification and quantification. In the case of a fixed sensor network, using multiply scattered waves shows 100% prediction accuracy at all levels of damage characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

SDSS-IV MaStar: Data-driven Parameter Derivation for the MaStar Stellar Library

The Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Stellar Library (MaStar) is a large collection of high-quality empirical stellar spectra designed to cover all spectral types and ideal for use in the stellar population analysis of galaxies observed in the MaNGA survey. The library contains 59,266 spectra of 24,130 unique stars with spectral resolution R ~ 1800 and covering a wavelength range of 3622–10,354 Å. In this work, we derive five physical parameters for each spectrum in the library: effective temperature (T eff ), surface gravity ($\mathrm{log} g$), metallicity ([Fe/H]), microturbulent velocity ($\mathrm{log}({v}_{\mathrm{micro}})$), and alpha-element abundance ([α/Fe]). These parameters are derived with a flexible data-driven algorithm that uses a neural network model. We train a neural network using the subset of 1675 MaStar targets that have also been observed in the Apache Point Observatory Galactic Evolution Experiment (APOGEE), adopting the independently-derived APOGEE Stellar Parameter and Chemical Abundance Pipeline parameters for this reference set. For the regions of parameter space not well represented by the APOGEE training set (7000 ≤ T ≤ 30,000 K), we supplement with theoretical model spectra. We present our derived parameters along with an analysis of the uncertainties and comparisons to other analyses from the literature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Discovering Ca II absorption lines with a neural network

Quasar absorption line analysis is critical for studying gas and dust components and their physical and chemical properties as well as the evolution and formation of galaxies in the early universe. Calcium II (Ca II ) absorbers, which are one of the dustiest absorbers and are located at lower redshifts than most other absorbers, are especially valuable when studying physical processes and conditions in recent galaxies. However, the number of known quasar Ca II absorbers is relatively low due to the difficulty of detecting them with traditional methods. In this work, we developed an accurate and quick approach to search for Ca II absorption lines using deep learning. In our deep learning model, a convolutional neural network, tuned using simulated data, is used for the classification task. The simulated training data are generated by inserting artificial Ca II absorption lines into original quasar spectra from the Sloan Digital Sky Survey (SDSS), while an existing Ca II catalogue is adopted as the test set. The resulting model achieves an accuracy of 96 per cent on the real data in the test set. Our solution runs thousands of times faster than traditional methods, taking a fraction of a second to analyse thousands of quasars, while traditional methods may take days to weeks. The trained neural network is applied to quasar spectra from SDSS’s DR7 and DR12 and discovered 399 new quasar Ca II absorbers. In addition, we confirmed 409 known quasar Ca II absorbers identified previously by other research groups through traditional methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Applications of machine learning to a compact magnetic spectrometer for high repetition rate, laser-driven particle acceleration

Accurately and rapidly diagnosing laser–plasma interactions is often difficult due to the time-intensive nature of the analysis and will only become more so with the rise of high repetition rate lasers and the desire to implement feedback on a commensurate timescale. Diagnostic analysis employing machine learning techniques can help address this problem while maintaining a high degree of accuracy. We report on the application of machine learning to the analysis of a scintillator-based electron spectrometer for experiments on high intensity, laser–plasma interactions at the Colorado State University Advanced Lasers and Extreme Photonics facility. Our approach utilizes a neural network trained on synthetic data and tested on experiments to extract the accelerated electron temperature. By leveraging transfer learning, we demonstrate an improvement in the neural network accuracy, decreasing the network error by 50%.

Swanson, K. K. (ORCID:0000000286880568)↗
DOE OSTI2025

The Importance of Being Adaptable: An Exploration of the Power and Limitations of Domain Adaptation for Simulation-Based Inference with Galaxy Clusters

The application of deep machine learning methods in astronomy has exploded in the last decade, with new models showing remarkably improved performance on benchmark tasks. Not nearly enough attention is given to understanding the models' robustness, especially when the test data are systematically different from the training data, or "out of domain." Domain shift poses a significant challenge for simulation-based inference, where models are trained on simulated data but applied to real observational data. In this paper, we explore domain shift and test domain adaptation methods for a specific scientific case: simulation-based inference for estimating galaxy cluster masses from X-ray profiles. We build datasets to mimic simulation-based inference: a training set from the Magneticum simulation, a scatter-augmented training set to capture uncertainties in scaling relations, and a test set derived from the IllustrisTNG simulation. We demonstrate that the Test Set is out of domain in subtle ways that would be difficult to detect without careful analysis. We apply three deep learning methods: a standard neural network (NN), a neural network trained on the scatter-augmented input catalogs, and a Deep Reconstruction-Regression Network (DRRN), a semi-supervised deep model engineered to address domain shift. Although the NN improves results by 17% in the Training Data, it performs 40% worse on the out-of-domain Test Set. Surprisingly, the Scatter-Augmented Neural Network (SANN) performs similarly. While the DRRN is successful in mapping the training and Test Data onto the same latent space, it consistently underperforms compared to a straightforward Yx scaling relation. These results serve as a warning that simulation-based inference must be handled with extreme care, as subtle differences between training simulations and observational data can lead to unforeseen biases creeping into the results.

Ntampaka, Michelle [Baltimore, Space Telescope Sci↗
DOE OSTI2022

Neural Phase Simulation

The Neural Phase Simulation (NPS) is a package of codes for simulating microstructure evolution and accelerated molecular dynamics with deep neural-networks based surrogate models. NPS is designed to offer quantitatively accurate and computationally efficient simulation capabilities by leveraging modern machine-learning techniques. The primary intended use cases of NPS are training neural network surrogate models, though performing simulations on a single node is also supported. The NPS surrogate models can be trained from ground truth simulation methods, which are supposed to be accurate but expensive, such as molecular dynamics, phase field methods, kinetic Monte Carlo and discrete dislocation dynamics.

Zhou, Fei↗
DOE OSTI2023

Crustal Scale Travel Time Prediction with the SALSA3D Framework and Machine Learning

The SALSA3D project aims to improve our models used in travel time prediction. The current version uses tomographic modeling for propagation through the Earth’s mantle because of the large number (order of millions) of observations of seismic phases which primarily traverse the Earth’s mantle and the ability to pose the travel time problem as a set of linear equations. However, all seismic rays traverse the crust to reach receivers at the surface and therefore models of propagation through the crust are required. Therefore, the primary motivation for this study is to explore how to increase the scope of the SALSA3D project to phases which travel primarily through the crust. In this report, we evaluate new, machine learning based and physics-based methods to model these travel times for integration into the SALSA3D framework. Our results suggest that using our existing physics-based travel time tomography method is a viable approach for the regional to global scale, but better predictive capabilities can be achieved through a neural network trained on the region of interest for near-regional offsets. We suggest future iterations of SALSA3D should incorporate machine learning tools such as Physics-Informed Neural Networks or Bayesian Neural Networks.

58 GEOSCIENCES↗
DOE OSTI2025

An adaptive, data-driven multiscale approach for dense granular flows

The accuracy of coarse-grained continuum models of dense granular flows is limited by the lack of high-fidelity closure models for granular rheology. One approach to addressing this issue, referred to as the hierarchical multiscale method, is to use a high-fidelity fine-grained model to compute the closure terms needed by the coarse-grained model. The difficulty with this approach is that the overall model can become computationally intractable due to the high computational cost of the high-fidelity model. In this work, we describe a multiscale modeling approach for dense granular flows that utilizes neural networks trained using high-fidelity discrete element method (DEM) simulations to approximate the constitutive granular rheology for a continuum incompressible flow model. Our approach leverages an ensemble of neural networks to estimate predictive uncertainty that allows us to determine whether the rheology at a given point is accurately represented by the neural network model. Additional DEM simulations are only performed when needed, minimizing the number of additional DEM simulations required when updating the rheology. This adaptive coupling significantly reduces the overall computational cost of the approach while controlling the error. In addition, the neural networks are customized to learn regularized rheological behavior to ensure well-posedness of the continuum solution. We first validate the approach using two-dimensional steady-state and decelerating inclined flows. We then demonstrate the efficiency of our approach by modeling three-dimensional sub-aerial granular column collapse for varying initial column aspect ratios, where our multiscale method compares well with the computationally expensive computational fluid dynamics (CFD)-DEM simulation.

Dense granular flows↗