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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modeling the AC Power Flow Equations with Optimally Compact Neural Networks: Application to Unit Commitment

Nonlinear power flow constraints render a variety of power system optimization problems computationally intractable. Emerging research shows, however, that the nonlinear AC power flow equations can be successfully modeled using neural networks. These neural networks can be exactly transformed into mixed integer linear programs and embedded inside challenging optimization problems, thus replacing nonlinearities that are intractable for many applications with tractable piecewise linear approximations. Such approaches, though, suffer from an explosion of the number of binary variables needed to represent the neural network. Accordingly, this paper develops a technique for training an "optimally compact'' neural network, i.e., one that can represent the power flow equations with a sufficiently high degree of accuracy while still maintaining a tractable number of binary variables. We demonstrate the use of this neural network as an approximator of the nonlinear power flow equations by embedding it in the AC unit commitment problem, transforming the problem from a mixed integer nonlinear program into a more manageable mixed integer linear program. We use the 14-, 57-, and 89-bus networks as test cases and compare the AC-feasibility of commitment decisions resulting from the neural network, DC, and linearized power flow approximations. Our results show that the neural network model outperforms both the DC and linearized power flow approximations when embedded in the unit commitment problem. The neural network formulation most often selects a feasible unit commitment schedule, and furthermore, it only s

AC power flow↗
DOE OSTI2020

Deep learning model to detect various synchrophasor data anomalies

High-density synchrophasors provide valuable information for power grid situational awareness, operation and control. Unfortunately, due to factors including communication instability and hardware failure, their data quality can be greatly deteriorated by anomalies. Since the anomalies can impact the performance of the synchrophasor applications, it is of paramount significance to propose a model to detect anomalies in synchrophasor. In this study, a convolutional neural network model is established to detect and classify the anomalies in the synchrophasor measurements. Additionally, four types of anomalies observed in actual synchrophasors including erroneous patterns, random spikes, missing points and high-frequency interferences are considered in this study. The proposed model is extensively evaluated via field-collected measurements from the synchrophasor network in Jiangsu grid, China. The superior performance of the proposed model indicates the great potential of using deep learning for the detection of abnormal synchrophasor measurements.

42 ENGINEERING↗
DOE OSTI2023

Multiverse: Bayesian model selection for neural networks

Multiverse is a code repository for a set of tools for Bayesian model selection for neural networks. The goal of the tools is to provide capabilities for selecting among prior and model specifications for Bayesian neural networks. Multiverse will include tools for creating Bayesian neural networks, evaluating the Bayesian model evidence, and performing inference in Bayesian neural networks. These components are written in Python, a high-level programming language that takes advantage of the Python ecosystem of high-quality open-source packages for machine learning and signal processing.

Klein, Natalie↗
DOE OSTI2026

A Statistician’s Overview of Physics-Informed Neural Networks for Spatio-Temporal Data

The recent success of deep neural network models with physical constraints (so-called, Physics-Informed Neural Networks, PINNs) has led to renewed interest in the incorporation of mechanistic information in predictive models. Statisticians and others have long been interested in this problem, which has led to several practical and innovative solutions dating back decades. In this overview, we focus on the problem of data-driven prediction and inference of dynamic spatio-temporal processes that include mechanistic information, such as would be available from partial differential equations, with a strong focus on the quantification of uncertainty associated with data, process, and parameters. Here, we give a brief review of several paradigms and focus our attention on Bayesian implementations given they naturally accommodate uncertainty quantification. We then show that it is straight-forward to include the Bayesian PINN (B-PINN) within the Bayesian hierarchical model (BHM) framework that has long been considered for modeling dynamic spatio-temporal processes. Such a BHM-PINN is illustrated via a simulation study in which a latent nonlinear Burgers’ equation PDE governs the dynamics of Poisson distributed spatio-temporal data. Supplementary materials for this article are available online, including a standardized description of the materials available for reproducing the work.

Bayesian↗
NASA NTRS1990

Satellite image analysis using neural networks

The tremendous backlog of unanalyzed satellite data necessitates the development of improved methods for data cataloging and analysis. Ford Aerospace has developed an image analysis system, SIANN (Satellite Image Analysis using Neural Networks) that integrates the technologies necessary to satisfy NASA's science data analysis requirements for the next generation of satellites. SIANN will enable scientists to train a neural network to recognize image data containing scenes of interest and then rapidly search data archives for all such images. The approach combines conventional image processing technology with recent advances in neural networks to provide improved classification capabilities. SIANN allows users to proceed through a four step process of image classification: filtering and enhancement, creation of neural network training data via application of feature extraction algorithms, configuring and training a neural network model, and classification of images by application of the trained neural network. A prototype experimentation testbed was completed and applied to climatological data.

Sheldon, Roger A.↗
NASA NTRS1999

Neural Network and Regression Approximations Used in Aircraft Design

NASA Lewis Research Center's CometBoards Test Bed was used to create regression and neural network models for a High-Speed Civil Transport (HSCT) aircraft. Both approximation models that replaced the actual analysis tool predicted the aircraft response in a trivial computational effort. The models allow engineers to quickly study the effects of design variables on constraint and objective values for a given aircraft configuration. For example, an engineer can change the engine size by 1000 pounds of thrust and quickly see how this change affects all the output values without rerunning the entire simulation. In addition, an engineer can change a constraint and use the approximation models to quickly reoptimize the configuration. Generating the neural network and the regression models is a time-consuming process, but this exercise has to be carried out only once. Furthermore, an automated process can reduce calculations substantially.

Patnaik, Surya N.↗
DOE OSTI2021

Predicting Energetics Materials’ Crystalline Density from Chemical Structure by Machine Learning

To expedite new molecular compound development, a long-sought goal within the chemistry community has been to predict molecules’ bulk properties of interest a priori to synthesis from a chemical structure alone. In this work, we demonstrate that machine learning methods can indeed be used to directly learn the relationship between chemical structures and bulk crystalline properties of molecules, even in the absence of any crystal structure information or quantum mechanical calculations. We focus specifically on a class of organic compounds categorized as energetic materials called high explosives (HE) and predicting their crystalline density. An ongoing challenge within the chemistry machine learning community is deciding how best to featurize molecules as inputs into machine learning models—whether expert handcrafted features or learned molecular representations via graph-based neural network models—yield better results and why. We evaluate both types of representations in combination with a number of machine learning models to predict the crystalline densities of HE-like molecules curated from the Cambridge Structural Database, and we report the performance and pros and cons of our methods. Our message passing neural network (MPNN) based models with learned molecular representations generally perform best, outperforming current state-of-the-art methods at predicting crystalline density and performing well even when testing on a data set not representative of the training data. However, these models are traditionally considered black boxes and less easily interpretable. Here, to address this common challenge, we also provide a comparison analysis between our MPNN-based model and models with fixed feature representations that provides insights as to what features are learned by the MPNN to accurately predict density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Neural network based decomposition in optimal structural synthesis

The present paper describes potential applications of neural networks in the multilevel decomposition based optimal design of structural systems. The generic structural optimization problem of interest, if handled as a single problem, results in a large dimensionality problem. Decomposition strategies allow for this problem to be represented by a set of smaller, decoupled problems, for which solutions may either be obtained with greater ease or may be obtained in parallel. Neural network models derived through supervised training, are used in two distinct modes in this work. The first uses neural networks to make available efficient analysis models for use in repetitive function evaluations as required by the optimization algorithm. In the second mode, neural networks are used to represent the coupling that exists between the decomposed subproblems. The approach is illustrated by application to the multilevel decomposition-based synthesis of representative truss and frame structures.

Hajela, P.↗
DOE OSTI2020

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

Accurately predicting small molecule partitioning and hydrophobicity is critical in the drug discovery process. There are many heterogeneous chemical environments within a cell and entire human body. For example, drugs must be able to cross the hydrophobic cellular membrane to reach their intracellular targets, and hydrophobicity is an important driving force for drug–protein binding. Atomistic molecular dynamics (MD) simulations are routinely used to calculate free energies of small molecules binding to proteins, crossing lipid membranes, and solvation but are computationally expensive. Machine learning (ML) and empirical methods are also used throughout drug discovery but rely on experimental data, limiting the domain of applicability. We present atomistic MD simulations calculating 15,000 small molecule free energies of transfer from water to cyclohexane. This large data set is used to train ML models that predict the free energies of transfer. We show that a spatial graph neural network model achieves the highest accuracy, followed closely by a 3D-convolutional neural network, and shallow learning based on the chemical fingerprint is significantly less accurate. A mean absolute error of ~4 kJ/mol compared to the MD calculations was achieved for our best ML model. We also show that including data from the MD simulation improves the predictions, tests the transferability of each model to a diverse set of molecules, and show multitask learning improves the predictions. This work provides insight into the hydrophobicity of small molecules and ML cheminformatics modeling, and our data set will be useful for designing and testing future ML cheminformatics methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Frequency Disturbance Event Detection Based on Synchrophasors and Deep Learning

Power system frequency disturbances are caused by various generation and transmission events including generator trips, load disconnections, line trips, etc. Accurate detections of the events are crucial to bulk power system situation awareness and event investigation. This paper utilizes the recent advances of deep learning to build a convolutional neural network model to detect events in an accurate yet straightforward manner. Herein, the rate of change of frequency and the relative angle shift are converted to images as the inputs of the proposed model. Finally, this paper uses two convolutional neural networks and classifier fusion to achieve the detection result. Compared with the conventional event detection algorithm and the frequency only deep learning model, the proposed model improves the detection accuracy by over 48%. As a promising tool for bulk power system situation awareness, the proposed model requires a short decision time, which is suitable for practical scenarios.

42 ENGINEERING↗
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↗
NASA NTRS2020

Convolutional Neural Network for Transition Modeling Based on Linear Stability Theory

Transition prediction is an important aspect of aerodynamic design because of its impact on skin friction and potential coupling with flow separation characteristics. Traditionally, the modeling of transition has relied on correlation-based empirical formulas based on integral quantities such as the shape factor of the boundary layer. However, in many applications of computational fluid dynamics, the shape factor is not straightforwardly available or not well-defined. We propose using the complete velocity profile along with other quantities (e.g., frequency, Reynolds number) to predict the perturbation amplification factor. While this can be achieved with regression models based on a classical fully connected neural network, such a model can be computationally more demanding. We propose a novel convolutional neural network inspired by the underlying physics as described by the stability equations. Specifically, convolutional layers are first used to extract integral quantities from the velocity profiles, and then fully connected layers are used to map the extracted integral quantities, along with frequency and Reynolds number, to the output (amplification ratio). Numerical tests on classical boundary layers clearly demonstrate the merits of the proposed method. More importantly, we demonstrate that, for Tollmien-Schlichting instabilities in two-dimensional, low-speed boundary layers, the proposed network encodes information in the boundary layer profiles into an integral quantity that is strongly correlated to a well-known, physically defined parameter – the shape factor.

Laminar-turbulent transition↗