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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
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

Physics-Informed Recurrent Neural Networks to Predict Reactor Operations of the AGN-201 Nuclear Reactor

4 page paper submitted to ANS Student conference. Summary of paper similar to the following abstract: The ability to predict how a reactor will operate, understand when anomalous conditions arise, and ensure a reactor is being operated as expected is crucial for deploying new nuclear facilities. Digital twins serve as a unique solution to recognizing reactor behavior; however, they require data to be useful. For next-generation reactors, this data may not currently be available. To explore how synthetic physics-informed reactor data can be used to predict reactor operations, a recurrent neural network was implemented for the Idaho State University AGN-201 digital twin. The goal of this work is to determine how synthetic data can be used to train a recurrent neural network model for predicting the reactor power of the AGN-201. The recurrent neural network was validated using both synthetic and real operational data. We envision this approach will help bridge the gap between the virtual and physical sides of a digital twin, where reactor physics models based on as-built data can be corrected for actual operating parameters to ensure the virtual model mirrors reality.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quadrature Based Neural Network Learning of Stochastic Hamiltonian Systems

Hamiltonian Neural Networks (HNNs) provide structure-preserving learning of Hamiltonian systems. In this paper, we extend HNNs to structure-preserving inversion of stochastic Hamiltonian systems (SHSs) from observational data. We propose the quadrature-based models according to the integral form of the SHSs’ solutions, where we denoise the loss-by-moment calculations of the solutions. The integral pattern of the models transforms the source of the essential learning error from the discrepancy between the modified Hamiltonian and the true Hamiltonian in the classical HNN models into that between the integrals and their quadrature approximations. This transforms the challenging task of deriving the relation between the modified and the true Hamiltonians from the (stochastic) Hamilton–Jacobi PDEs, into the one that only requires invoking results from the numerical quadrature theory. Meanwhile, denoising via moments calculations gives a simpler data fitting method than, e.g., via probability density fitting, which may imply better generalization ability in certain circumstances. Numerical experiments validate the proposed learning strategy on several concrete Hamiltonian systems. The experimental results show that both the learned Hamiltonian function and the predicted solution of our quadrature-based model are more accurate than that of the corrected symplectic HNN method on a harmonic oscillator, and the three-point Gaussian quadrature-based model produces higher accuracy in long-time prediction than the Kramers–Moyal method and the numerics-informed likelihood method on the stochastic Kubo oscillator as well as other two stochastic systems with non-polynomial Hamiltonian functions. Moreover, the Hamiltonian learning error εH arising from the Gaussian quadrature-based model is lower than that from Simpson’s quadrature-based model. These demonstrate the superiority of our approach in learning accuracy and long-time prediction ability compared to certain existing methods and exhibit its potential to improve learning accuracy via applying precise quadrature formulae.

Mathematics↗
NASA NTRS1991

Neural networks: What non-linearity to choose

Neural networks are now one of the most successful learning formalisms. Neurons transform inputs (x(sub 1),...,x(sub n)) into an output f(w(sub 1)x(sub 1) + ... + w(sub n)x(sub n)), where f is a non-linear function and w, are adjustable weights. What f to choose? Usually the logistic function is chosen, but sometimes the use of different functions improves the practical efficiency of the network. The problem of choosing f as a mathematical optimization problem is formulated and solved under different optimality criteria. As a result, a list of functions f that are optimal under these criteria are determined. This list includes both the functions that were empirically proved to be the best for some problems, and some new functions that may be worth trying.

Kreinovich, Vladik YA.↗
NASA NTRS1993

Control of Complex Dynamic Systems by Neural Networks

This paper considers the use of neural networks (NN's) in controlling a nonlinear, stochastic system with unknown process equations. The NN is used to model the resulting unknown control law. The approach here is based on using the output error of the system to train the NN controller without the need to construct a separate model (NN or other type) for the unknown process dynamics. To implement such a direct adaptive control approach, it is required that connection weights in the NN be estimated while the system is being controlled. As a result of the feedback of the unknown process dynamics, however, it is not possible to determine the gradient of the loss function for use in standard (back-propagation-type) weight estimation algorithms. Therefore, this paper considers the use of a new stochastic approximation algorithm for this weight estimation, which is based on a 'simultaneous perturbation' gradient approximation that only requires the system output error. It is shown that this algorithm can greatly enhance the efficiency over more standard stochastic approximation algorithms based on finite-difference gradient approximations.

Spall, James C.↗
NASA NTRS1994

Neural network wavelet technology: A frontier of automation

Neural networks are an outgrowth of interdisciplinary studies concerning the brain. These studies are guiding the field of Artificial Intelligence towards the, so-called, 6th Generation Computer. Enormous amounts of resources have been poured into R/D. Wavelet Transforms (WT) have replaced Fourier Transforms (FT) in Wideband Transient (WT) cases since the discovery of WT in 1985. The list of successful applications includes the following: earthquake prediction; radar identification; speech recognition; stock market forecasting; FBI finger print image compression; and telecommunication ISDN-data compression.

Szu, Harold↗
NASA NTRS1994

Synthesis of minimum-time feedback laws for dynamic systems using neural networks

The paper presents the synthesis of neural network based feedback laws for dynamic systems using the computed optimal and time histories of the state and control variables. The efficacy of the proposed approach has been successfully demonstrated on a minimum time orbit injection problem. If the method is found to be effective to real life problems with many state and control variables, it can used for a variety of guidance and control problems.

TRT-THEORETICAL↗
NASA NTRS2001

A Rapid Aerodynamic Design Procedure Based on Artificial Neural Networks

An aerodynamic design procedure that uses neural networks to model the functional behavior of the objective function in design space has been developed. This method incorporates several improvements to an earlier method that employed a strategy called parameter-based partitioning of the design space in order to reduce the computational costs associated with design optimization. As with the earlier method, the current method uses a sequence of response surfaces to traverse the design space in search of the optimal solution. The new method yields significant reductions in computational costs by using composite response surfaces with better generalization capabilities and by exploiting synergies between the optimization method and the simulation codes used to generate the training data. These reductions in design optimization costs are demonstrated for a turbine airfoil design study where a generic shape is evolved into an optimal airfoil.

Rai, Man Mohan↗
NASA NTRS2005

Automated Wildfire Detection Through Artificial Neural Networks

We have tested and deployed Artificial Neural Network (ANN) data mining techniques to analyze remotely sensed multi-channel imaging data from MODIS, GOES, and AVHRR. The goal is to train the ANN to learn the signatures of wildfires in remotely sensed data in order to automate the detection process. We train the ANN using the set of human-detected wildfires in the U.S., which are provided by the Hazard Mapping System (HMS) wildfire detection group at NOAA/NESDIS. The ANN is trained to mimic the behavior of fire detection algorithms and the subjective decision- making by N O M HMS Fire Analysts. We use a local extremum search in order to isolate fire pixels, and then we extract a 7x7 pixel array around that location in 3 spectral channels. The corresponding 147 pixel values are used to populate a 147-dimensional input vector that is fed into the ANN. The ANN accuracy is tested and overfitting is avoided by using a subset of the training data that is set aside as a test data set. We have achieved an automated fire detection accuracy of 80-92%, depending on a variety of ANN parameters and for different instrument channels among the 3 satellites. We believe that this system can be deployed worldwide or for any region to detect wildfires automatically in satellite imagery of those regions. These detections can ultimately be used to provide thermal inputs to climate models.

Miller, Jerry↗
NASA NTRSDate not supplied

A Convolutional Neural Network for Enhancement of Multi-Scale Localization in Granular Metallic Representative Unit Cells

A convolutional neural network was used to enhance the localization of strain and stress for a generalized method of cells model of a metallic microstructure. Enhanced shear strains, measured in terms of the linear regression coefficients as a function of ground truth strains, were improved from inaccurate and uncorrelated (slope=0.003, Rsq=0.000) to accurate and well correlated (slope=0.890, Rsq=0.882) relative to ground truth (slope=1.0, Rsq=1.0). In applying the convolutional neural network, a convolutional stride of 1.0 (padding=’same’) was only modestly effective while strides of 2 or 3 were more effective yet at higher cost. Additional convolutional layers were generally more expensive than additional dense layers, often with limited benefit. The accuracy of enhanced localized shear strains and stress is expected to yield benefits for damage progression models, especially in the context of hierarchical multi-scale methods where the generalized method of cells is applied at the intermediate scale.

Machine Learning↗
NASA NTRS2019

Testing a Neural Network Accelerator on a High-Altitude Balloon

The cognitive communications project has been working to re d machine learning approaches to support their deployment and sustained use in space environments. It has historically been difficult to implement such techniques on space platforms, however, due to the computational requirements they levy onto general-purpose avionics hardware. While technologies exist to accelerate the computation of aspects of neural networks, such platforms have not historically been deployed in space environments. Given that testing payloads in such environments can be both cost- and time-prohibitive, high-altitude balloons can be used as a way to approximate a space environment at a much lower cost, thus providing a cost-effective way in which to test newer approaches to hardware acceleration for artificial intelligence which may be deployed onto spacecraft more directly. This paper describes a successful test of a commercial off- the-shelf neural network accelerator on a high-altitude balloon. It begins by explaining our selection criteria when evaluating different commercial neural network acceleration techniques: primary considerations include size, weight, and power (SWaP) as well as ease of integration. Next, the paper describes the development and implementation of an experimental flight test platform: flight and ground components are discussed. Afterward, the paper discusses the experimental payload itself: this includes the experimental procedure as well as the specific image and method used for testing. Finally, the paper concludes with an evaluation of both the experimental device tested at altitude as well as the flight test framework itself, identifying how the existing platform can be used to continue tes g commercial off-the-shelf (COTS) solutions for acceleration.

Clark, Gilbert↗
DOE OSTI2024

Learning Constitutive Relations From Soil Moisture Data via Physically Constrained Neural Networks

Abstract The constitutive relations of the Richardson‐Richards equation encode the macroscopic properties of soil water retention and conductivity. These soil hydraulic functions are commonly represented by models with a handful of parameters. The limited degrees of freedom of such soil hydraulic models constrain our ability to extract soil hydraulic properties from soil moisture data via inverse modeling. We present a new free‐form approach to learning the constitutive relations using physically constrained neural networks. We implemented the inverse modeling framework in a differentiable modeling framework, JAX, to ensure scalability and extensibility. For efficient gradient computations, we implemented implicit differentiation through a nonlinear solver for the Richardson‐Richards equation. We tested the framework against synthetic noisy data and demonstrated its robustness against varying magnitudes of noise and degrees of freedom of the neural networks. We applied the framework to soil moisture data from an upward infiltration experiment and demonstrated that the neural network‐based approach was better fitted to the experimental data than a parametric model and that the framework can learn the constitutive relations.

54 ENVIRONMENTAL SCIENCES↗
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 OSTI2024

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗
NASA NTRS1992

Neural network based adaptive control of nonlinear plants using random search optimization algorithms

This paper presents a method for utilizing artificial neural networks for direct adaptive control of dynamic systems with poorly known dynamics. The neural network weights (controller gains) are adapted in real time using state measurements and a random search optimization algorithm. The results are demonstrated via simulation using two highly nonlinear systems.

Boussalis, Dhemetrios↗
NASA NTRS1998

Neural Network and Regression Approximations in High Speed Civil Transport Aircraft Design Optimization

Nonlinear mathematical-programming-based design optimization can be an elegant method. However, the calculations required to generate the merit function, constraints, and their gradients, which are frequently required, can make the process computational intensive. The computational burden can be greatly reduced by using approximating analyzers derived from an original analyzer utilizing neural networks and linear regression methods. The experience gained from using both of these approximation methods in the design optimization of a high speed civil transport aircraft is the subject of this paper. The Langley Research Center's Flight Optimization System was selected for the aircraft analysis. This software was exercised to generate a set of training data with which a neural network and a regression method were trained, thereby producing the two approximating analyzers. The derived analyzers were coupled to the Lewis Research Center's CometBoards test bed to provide the optimization capability. With the combined software, both approximation methods were examined for use in aircraft design optimization, and both performed satisfactorily. The CPU time for solution of the problem, which had been measured in hours, was reduced to minutes with the neural network approximation and to seconds with the regression method. Instability encountered in the aircraft analysis software at certain design points was also eliminated. On the other hand, there were costs and difficulties associated with training the approximating analyzers. The CPU time required to generate the input-output pairs and to train the approximating analyzers was seven times that required for solution of the problem.

Patniak, Surya N.↗