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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

LAI inversion from optical reflectance using a neural network trained with a multiple scattering model

The inversion of the leaf area index (LAI) canopy parameter from optical spectral reflectance measurements is obtained using a backpropagation artificial neural network trained using input-output pairs generated by a multiple scattering reflectance model. The problem of LAI estimation over sparse canopies (LAI < 1.0) with varying soil reflectance backgrounds is particularly difficult. Standard multiple regression methods applied to canopies within a single homogeneous soil type yield good results but perform unacceptably when applied across soil boundaries, resulting in absolute percentage errors of >1000 percent for low LAI. Minimization methods applied to merit functions constructed from differences between measured reflectances and predicted reflectances using multiple-scattering models are unacceptably sensitive to a good initial guess for the desired parameter. In contrast, the neural network reported generally yields absolute percentage errors of <30 percent when weighting coefficients trained on one soil type were applied to predicted canopy reflectance at a different soil background.

Smith, James A.↗
DOE OSTI2024

A Graph Neural Network Surrogate Model for hls4ml

Recent advancements in use of machine learning (ML) techniques on field-programmable gate arrays (FPGAs) have allowed for the implementation of embedded neural networks with extremely low latency. This is invaluable for particle detectors at the Large Hadron Collider, where latency and used area are strictly bounded. The hls4ml framework is a procedure that converts trained ML model software to a synthesis result to can be used on an FPGA. However, running the pipeline is a time-consuming procedure, and there is a strong risk of failure. In particular, it may not be possible to successfully convert a model into a synthesis result, or the resource consumption of the model may exceed the resources of the target FPGA. To aid with this development, we introduce wa-hls4ml, a surrogate model using a graph neural network to emulate the structure of the source models. The goal is to estimate the chance of success and resource consumption of a given model when passed through the hls4ml pipeline, without needing to run the pipeline.

Plotnikov, Dennis↗
DOE OSTI2021

Reduced-order modeling of advection-dominated systems with recurrent neural networks and convolutional autoencoders

A common strategy for the dimensionality reduction of nonlinear partial differential equations (PDEs) relies on the use of the proper orthogonal decomposition (POD) to identify a reduced subspace and the Galerkin projection for evolving dynamics in this reduced space. However, advection-dominated PDEs are represented poorly by this methodology since the process of truncation discards important interactions between higher-order modes during time evolution. In this study, we demonstrate that encoding using convolutional autoencoders (CAEs) followed by a reduced-space time evolution by recurrent neural networks overcomes this limitation effectively. We demonstrate that a truncated system of only two latent space dimensions can reproduce a sharp advecting shock profile for the viscous Burgers equation with very low viscosities, and a six-dimensional latent space can recreate the evolution of the inviscid shallow water equations. Additionally, the proposed framework is extended to a parametric reduced-order model by directly embedding parametric information into the latent space to detect trends in system evolution. Furthermore, our results show that these advection-dominated systems are more amenable to low-dimensional encoding and time evolution by a CAE and recurrent neural network combination than the POD-Galerkin technique.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Identification and localization of rotational spectra using recurrent neural networks

A method of identifying molecular parameters in a complex mixture may include receiving a set of combined transition frequencies and analyzing the set of combined transition frequencies using a first trained artificial neural network to generate a plurality of separated transition frequency sets. Each of the plurality of separated frequency sets may be analyzed using a second trained artificial neural network to generate a respective set of estimated spectral parameters. The method may include identifying a set of molecular parameters corresponding to the set of separated transition frequencies.

Prozuments, Kirills↗
DOE OSTI2022

Learning Coagulation Processes With Combinatorial Neural Networks

Abstract Simulating the evolution of a coagulating aerosol or cloud of droplets in a key problem in atmospheric science. We present a proof of concept for modeling coagulation processes using a novel combinatorial neural network (CombNN) architecture. Using two types of data from a high‐detail particle‐resolved aerosol simulation, we show that CombNN models outperform standard neural networks and are competitive in accuracy with traditional state‐of‐the‐art sectional models. These CombNN models could have application in learning coarse‐grained coagulation models for multi‐species aerosols and for learning coagulation models from observed size‐distribution data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Structural Health Monitoring of Microreactor Safety Systems Using Convolutional Neural Networks

Microreactors, a class of modular reactors with net power output of less than 20 MWth, have innovative applications in nuclear and nonnuclear industries due to their portability, reliability, resilience, and high capacity factors. In order to operate microreactors on a wider scale, it is essential to bring down maintenance life-cycle costs while ensuring the integrity of operating such systems. Autonomous operations in microreactors using augmented digital-twin (DT) technology can serve as a cost-effective solution by increasing awareness about the system’s health. Structural health monitoring (SHM) is a key component of nuclear DT frameworks. Artificial neural networks can be beneficial to detect degradation in the nuclear safety systems, such as piping equipment systems, by monitoring the sensor data obtained from the plant and its corresponding structures, systems and components. In this report, an SHM methodology is presented which uses convolutional neural networks to determine degraded locations and their corresponding degradation-severity levels at various locations of nuclear piping equipment systems. A simple pipe system, subjected to seismic loads, is selected to design the post-hazard SHM framework. The effectiveness of the proposed SHM methodology is demonstrated by obtaining high accuracy in detecting degraded locations as well as the severity levels.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Equipping Neural Network Surrogates with Uncertainty for Propagation in Physical Systems

Coarse-grained or filtered models typically rely on closure models to account for unresolved scales. For instance, large eddy simulation for modeling turbulent fluid flows explicitly resolves the largest scales, but requires modeling closure terms to account for the sub-filter scales. With the vast amount of data available from high-fidelity simulations, there are unique opportunities to leverage data-driven modeling techniques to formulate expressive and flexible closure models. Despite their flexibility, data-driven models struggle in domain shift settings, i.e. when deployed in configurations not captured in the training dataset. In particular, the efficacy of neural network surrogates is difficult to assess a priori due to the deterministic, point-estimate nature of predictions. In high-consequence applications, such models require reliable uncertainty estimates in the data-informed and out-of-distribution regimes. To quantify uncertainties in both regimes, we employ Bayesian neural networks which are able to capture both epistemic and aleatoric uncertainties. We will discuss challenges associated with the training and evaluation of these networks. Furthermore, we will discuss uncertainty embedding strategies to enable efficient sampling and propagation of uncertainty through high-fidelity simulations.

Bayesian neural networks↗
NASA NTRS1993

Development of programmable artificial neural networks

Conventionally programmed digital computers can process numbers with great speed and precision, but do not easily recognize patterns or imprecise or contradictory data. Instead of being programmed in the conventional sense, artificial neural networks are capable of self-learning through exposure to repeated examples. However, the training of an ANN can be a time consuming and unpredictable process. A general method is being developed to mate the adaptability of the ANN with the speed and precision of the digital computer. This method was successful in building feedforward networks that can approximate functions and their partial derivatives from examples in a single iteration. The general method also allows the formation of feedforward networks that can approximate the solution to nonlinear ordinary and partial differential equations to desired accuracy without the need of examples. It is believed that continued research will produce artificial neural networks that can be used with confidence in practical scientific computing and engineering applications.

Meade, Andrew J.↗
NASA NTRS1995

Numerical solution of differential equations by artificial neural networks

Conventionally programmed digital computers can process numbers with great speed and precision, but do not easily recognize patterns or imprecise or contradictory data. Instead of being programmed in the conventional sense, artificial neural networks (ANN's) are capable of self-learning through exposure to repeated examples. However, the training of an ANN can be a time consuming and unpredictable process. A general method is being developed by the author to mate the adaptability of the ANN with the speed and precision of the digital computer. This method has been successful in building feedforward networks that can approximate functions and their partial derivatives from examples in a single iteration. The general method also allows the formation of feedforward networks that can approximate the solution to nonlinear ordinary and partial differential equations to desired accuracy without the need of examples. It is believed that continued research will produce artificial neural networks that can be used with confidence in practical scientific computing and engineering applications.

Meade, Andrew J., Jr.↗
NASA NTRS1993

Classification of multispectral image data by the Binary Diamond neural network and by nonparametric, pixel-by-pixel methods

The classification of multispectral image data obtained from satellites has become an important tool for generating ground cover maps. This study deals with the application of nonparametric pixel-by-pixel classification methods in the classification of pixels, based on their multispectral data. A new neural network, the Binary Diamond, is introduced, and its performance is compared with a nearest neighbor algorithm and a back-propagation network. The Binary Diamond is a multilayer, feed-forward neural network, which learns from examples in unsupervised, 'one-shot' mode. It recruits its neurons according to the actual training set, as it learns. The comparisons of the algorithms were done by using a realistic data base, consisting of approximately 90,000 Landsat 4 Thematic Mapper pixels. The Binary Diamond and the nearest neighbor performances were close, with some advantages to the Binary Diamond. The performance of the back-propagation network lagged behind. An efficient nearest neighbor algorithm, the binned nearest neighbor, is described. Ways for improving the performances, such as merging categories, and analyzing nonboundary pixels, are addressed and evaluated.

Salu, Yehuda↗
DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradient approximation exchange-correlation approximation. The FPMD simulation based on density functional theory has become a powerful computational approach for studying a wide range of condensed phase systems. However, its large computational cost makes it difficult to incorporate NQEs in the simulation and investigate temperature dependence of various properties. To circumvent this difficulty, we use an artificial neural network model and employ the thermostatted ring polymer MD approach for studying the temperature dependence of NQEs on various properties. The NQEs generally bring the radial distribution functions closer to the experimental measurements. Translational diffusivity and rotational dynamics of water molecules are both slowed down by the NQEs. The competing inter-molecular and intra-molecular quantum effects on hydrogen bonds, as discussed by Habershon, Markland, and Manolopoulos [J. Chem. Phys. 131(2), 024501 (2019)], can explain the observed temperature dependence of the NQEs on the dynamical properties in our simulation.

Yao, Yi (ORCID:0000000299576979)↗
NASA NTRSDate not supplied

Ice-Over-Water Cloud Properties in an Artificial Neural Network Approach

Clouds are a crucial component of the atmospheric energy system, particularly the radiative balance within, above, and below the troposphere. The vertical distribution of cloud mass and phase determines layer heating rates, the loss of radiation to space, and the amount of radiative heating at the surface. Thus, it is important to know how clouds are distributed both vertically and horizontally at all times of day. Satellite remote sensing is the only approach available to monitor clouds day and night around the globe. In this paper several artificial neural network (ANN) algorithms, employing several Aqua MODIS infrared channels, profiles of relative humidity and temperature from GMAO numerical weather analyses, and the retrieved total cloud visible optical depth, are trained to detect multilayer ice-over-water cloud systems and to retrieve some of their properties as identified by a year of 2008 Aqua MODIS data matched with CloudSat and CALIPSO (CC) cloud profiles. The CC lidar and radar profiles provide the vertical structure that serves as output truth for the multilayer algorithm. The neural networks were trained using one year (2008) of cloud top height data from the CC dataset, with correlation around 0.94 (0.95) and MAE as low as 0.82 (0.81) km for nonpolar regions during the day (night). Applying the trained ANN to independent year 2009 MODIS data resulted in a combined ML and single layer hit rate of 86.4% (85.1%) for nonpolar regions during the day (night). Since the ANN is trained using near-nadir MODIS pixels, infrared radiance corrections were developed as a function of view zenith angle from MODIS and applied to off-nadir pixels when processing MODIS swath data. The multilayer amount derived with the ANN is relatively invariant with increasing view zenith angle compared to the multilayer amount without the corrections.

MODIS↗
DOE OSTI2024

Identification of Distorted Gamma-Ray Signature Patterns Using Digital Filtering and Auto-Associative Memory Implemented with a Hopfield Neural Network

The detection and identification of radioactive sources in search applications involve analyzing passive gamma-ray emissions from high-level radioactive materials. This process uses a mobile detector-spectrometer in a complex field test environment. Recently, the use of artificial intelligence for gamma-ray spectrum analysis has shown promising results. However, challenges persist in identifying isotopic signatures from spectral measurements that may be distorted due to source shielding, random variations in natural radioactive background, or insufficient measurement time to obtain clear spectral lines. Here, this paper presents a novel intelligent signature recognition method that combines digital filtering techniques with an artificial Hopfield Neural Network (HNN). The HNN leverages auto-associative memory to store training sample patterns and match them with incoming gamma spectra from distorted sources. It restores the testing sources’ measurements by finding the closest matching signature patterns in the spectral library. Before HNN recognition, the measured spectrum undergoes preprocessing with a digital image filter to reduce fluctuations. Performance of the proposed method is evaluated using a set of gamma-ray spectra measured with a sodium iodide detector. The data collected include measurements from six pure samples: 241 Am, 60 Co, 137 Cs, 192 Ir, 239 Pu, and 235 U, which are used for training and validation (i.e. six cases). Additionally, the data set contains 24 distorted synthesized sources with various fluctuating backgrounds. Test results demonstrate the potential of the proposed method to accurately recognize the correct isotope with high precision, achieving an accuracy rate exceeding 85%. Furthermore, the proposed method exhibits superior performance compared to the conventional multiple regression fitting and simple feedforward neural network methods.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Hierarchical reconstruction of 3D well-connected porous media from 2D exemplars using statistics-informed neural network

The relationships between porous microstructures and transport properties are of fundamental importance in various scientific and engineering applications. Due to the intricacy, stochasticity and heterogeneity of porous media, reliable characterization and modeling of transport properties often require a complete dataset of internal microstructure samples. However, it is often an unbearable cost to acquire sufficient 3D digital microstructures by purely using microscopic imaging systems. Herein this paper presents a machine learning-based technique to hierarchically reconstruct 3D well-connected porous microstructures from one isotropic or several anisotropic low-cost 2D exemplar(s). To compactly characterize the large-scale microstructural features, a Gaussian image pyramid is built for each 2D exemplar. Local morphology patterns are collected from the Gaussian image pyramids, and then they serve as the training data to embed the 2D morphological statistics into feed-forward neural networks at multiple length levels. By using a specially-developed morphology integration scheme, the 3D morphological statistics at different levels can be inferred from the statistics-informed neural networks. Gibbs sampling is adopted to hierarchically reconstruct 3D microstructures by using multi-level 3D morphological statistics, where the large-scale, regional and local morphological patterns are statistically generated and successively added to the same 3D random field. The proposed method is tested on a series of porous media with distinct morphologies, and the statistical equivalence between the reconstructed and the real microstructures is systematically evaluated by comparing morphological descriptors and transport properties. The results demonstrate that the proposed 2D-to-3D microstructure reconstruction method is a universal and efficient approach to generating morphologically and physically realistic samples of porous media.

42 ENGINEERING↗
DOE OSTI2021

Combination of deep neural network with attention mechanism enhances the explainability of protein contact prediction

Abstract Deep learning has emerged as a revolutionary technology for protein residue‐residue contact prediction since the 2012 CASP10 competition. Considerable advancements in the predictive power of the deep learning‐based contact predictions have been achieved since then. However, little effort has been put into interpreting the black‐box deep learning methods. Algorithms that can interpret the relationship between predicted contact maps and the internal mechanism of the deep learning architectures are needed to explore the essential components of contact inference and improve their explainability. In this study, we present an attention‐based convolutional neural network for protein contact prediction, which consists of two attention mechanism‐based modules: sequence attention and regional attention. Our benchmark results on the CASP13 free‐modeling targets demonstrate that the two attention modules added on top of existing typical deep learning models exhibit a complementary effect that contributes to prediction improvements. More importantly, the inclusion of the attention mechanism provides interpretable patterns that contain useful insights into the key fold‐determining residues in proteins. We expect the attention‐based model can provide a reliable and practically interpretable technique that helps break the current bottlenecks in explaining deep neural networks for contact prediction. The source code of our method is available at https://github.com/jianlin-cheng/InterpretContactMap .

59 BASIC BIOLOGICAL SCIENCES↗