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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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All sources NASA NTRS DOE OSTI

DOE OSTI2022

A survey of unsupervised learning methods for high-dimensional uncertainty quantification in black-box-type problems

Constructing surrogate models for uncertainty quantification (UQ) on complex partial differential equations (PDEs) having inherently high-dimensional O(10 n ), n ≥ 2, stochastic inputs (e.g., forcing terms, boundary conditions, initial conditions) poses tremendous challenges. The “curse of dimensionality” can be addressed with suitable unsupervised learning techniques used as a pre-processing tool to encode inputs onto lower-dimensional subspaces while retaining its structural information and meaningful properties. In this work, we review and investigate thirteen dimension reduction methods including linear and nonlinear, spectral, blind source separation, convex and non-convex methods and utilize the resulting embeddings to construct a mapping to quantities of interest via polynomial chaos expansions (PCE). Here, we refer to the general proposed approach as manifold PCE (m-PCE), where manifold corresponds to the latent space resulting from any of the studied dimension reduction methods. To investigate the capabilities and limitations of these methods we conduct numerical tests for three physics-based systems (treated as black-boxes) having high-dimensional stochastic inputs of varying complexity modeled as both Gaussian and non-Gaussian random fields to investigate the effect of the intrinsic dimensionality of input data. We demonstrate both the advantages and limitations of the unsupervised learning methods and we conclude that a suitable m-PCE model provides a cost-effective approach compared to alternative algorithms proposed in the literature, including recently proposed expensive deep neural network-based surrogates and can be readily applied for high-dimensional UQ in stochastic PDEs.

42 ENGINEERING↗

DOE OSTI2020

Time-Sequenced Flow Field Prediction in an Optima Spark-Ignition Direct-Injection Engine Using Bidirectional Recurrent Neural Network (bi-RNN) with Long Short-Term Memory

To further improve the energy conversion efficiency of internal combustion engine, the transient and complex air flow movement inside the cylinder needs to be better understood and controlled. Although the in-cylinder flow fields are highly stochastic with strong cycle-to-cycle fluctuations, machine learning can still provide an efficient way to learn and regress the complex flow movement process inside the cylinder. In this work, a bidirectional recurrent neural network (bi-RNN) model with long short-term memory was applied to predict the in-cylinder flow fields at different time steps using training data from mull-cycle particle image velocimetry (PIV) measurements. To evaluate the agreement between the true and predicted flow fields, structure and magnitude comparison indices are calculated both globally and locally. The comparison results show that the bi-RNN model can accurately predict the bulk flow and vortex motions from early intake stroke to compression stroke. This work demonstrates that the machine learning model has the potential to predict the underlying dynamics of the interaction between in-cylinder flows and provides a reliable way to improve temporal resolution in PIV flow data to better reveal transient in-cylinder flow features.

Bi-RNN model↗

NASA NTRS2003

Flight Test of an Intelligent Flight-Control System

The F-15 Advanced Controls Technology for Integrated Vehicles (ACTIVE) airplane (see figure) was the test bed for a flight test of an intelligent flight control system (IFCS). This IFCS utilizes a neural network to determine critical stability and control derivatives for a control law, the real-time gains of which are computed by an algorithm that solves the Riccati equation. These derivatives are also used to identify the parameters of a dynamic model of the airplane. The model is used in a model-following portion of the control law, in order to provide specific vehicle handling characteristics. The flight test of the IFCS marks the initiation of the Intelligent Flight Control System Advanced Concept Program (IFCS ACP), which is a collaboration between NASA and Boeing Phantom Works. The goals of the IFCS ACP are to (1) develop the concept of a flight-control system that uses neural-network technology to identify aircraft characteristics to provide optimal aircraft performance, (2) develop a self-training neural network to update estimates of aircraft properties in flight, and (3) demonstrate the aforementioned concepts on the F-15 ACTIVE airplane in flight. The activities of the initial IFCS ACP were divided into three Phases, each devoted to the attainment of a different objective. The objective of Phase I was to develop a pre-trained neural network to store and recall the wind-tunnel-based stability and control derivatives of the vehicle. The objective of Phase II was to develop a neural network that can learn how to adjust the stability and control derivatives to account for failures or modeling deficiencies. The objective of Phase III was to develop a flight control system that uses the neural network outputs as a basis for controlling the aircraft. The flight test of the IFCS was performed in stages. In the first stage, the Phase I version of the pre-trained neural network was flown in a passive mode. The neural network software was running using flight data inputs with the outputs provided to instrumentation only. The IFCS was not used to control the airplane. In another stage of the flight test, the Phase I pre-trained neural network was integrated into a Phase III version of the flight control system. The Phase I pretrained neural network provided realtime stability and control derivatives to a Phase III controller that was based on a stochastic optimal feedforward and feedback technique (SOFFT). This combined Phase I/III system was operated together with the research flight-control system (RFCS) of the F-15 ACTIVE during the flight test. The RFCS enables the pilot to switch quickly from the experimental- research flight mode back to the safe conventional mode. These initial IFCS ACP flight tests were completed in April 1999. The Phase I/III flight test milestone was to demonstrate, across a range of subsonic and supersonic flight conditions, that the pre-trained neural network could be used to supply real-time aerodynamic stability and control derivatives to the closed-loop optimal SOFFT flight controller. Additional objectives attained in the flight test included (1) flight qualification of a neural-network-based control system; (2) the use of a combined neural-network/closed-loop optimal flight-control system to obtain level-one handling qualities; and (3) demonstration, through variation of control gains, that different handling qualities can be achieved by setting new target parameters. In addition, data for the Phase-II (on-line-learning) neural network were collected, during the use of stacked-frequency- sweep excitation, for post-flight analysis. Initial analysis of these data showed the potential for future flight tests that will incorporate the real-time identification and on-line learning aspects of the IFCS.

Davidson, Ron↗

DOE OSTI2024

Uncertainty quantification and propagation in lithium-ion battery electrodes using bayesian convolutional neural networks

The complex nature of manufacturing processes stipulates electrodes to possess high variability with increased heterogeneity during production. X-ray computed tomography imaging has proved to be critical in visualizing the complicated stochastic particle distribution of as-manufactured electrodes in lithium-ion batteries. However, accurate prediction of their electrochemical performance necessitates precise evaluation of kinetic and transport properties from real electrodes. Image segmentation that characterizes voxels to particle/pore phase is often meticulous and fraught with subjectivity owing to a myriad of unconstrained choices and filter algorithms. Here we utilize a Bayesian convolutional neural network to tackle segmentation subjectivity and quantify its pertinent uncertainties. Otsu inter-variance and Blind/Referenceless Imaging Spatial Quality Evaluator are used to assess the relative image quality of grayscale tomograms, thus evaluating the uncertainty in the derived microstructural attributes. We analyze how image uncertainty is correlated with the uncertainties and magnitude of kinetic and transport properties of an electrode, further identifying pathways of uncertainty propagation within microstructural attributes. The coupled effect of spatial heterogeneity and microstructural anisotropy on the uncertainty quantification of transport parameters is also understood. This work demonstrates a novel methodology to extract microstructural descriptors from real electrode images through quantification of associated uncertainties and discerning the relative strength of their propagation, thus facilitating feedback to manufacturing processes from accurate image based electrochemical simulations.

25 ENERGY STORAGE↗

DOE OSTI2022

DNN-based policies for stochastic AC OPF

We report a prominent challenge to the safe and optimal operation of the modern power grid arises due to growing uncertainties in loads and renewables. Stochastic optimal power flow (SOPF) formulations provide a mechanism to handle these uncertainties by computing dispatch decisions and control policies that maintain feasibility under uncertainty. Most SOPF formulations consider simple control policies such as affine policies that are mathematically simple and resemble many policies used in current practice. Motivated by the efficacy of machine learning (ML) algorithms and the potential benefits of general control policies for cost and constraint enforcement, we put forth a deep neural network (DNN)-based policy that predicts the generator dispatch decisions in real time in response to uncertainty. The weights of the DNN are learnt using stochastic primal–dual updates that solve the SOPF without the need for prior generation of training labels and can explicitly account for the feasibility constraints in the SOPF. The advantages of the DNN policy over simpler policies and their efficacy in enforcing safety limits and producing near optimal solutions are demonstrated in the context of a chance constrained formulation on a number of test cases.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

In-Situ Process Monitoring Evaluation and Demonstration using Advanced Characterization with Laser Powder Bed Systems

Oak Ridge National Laboratory’s (ORNL) Manufacturing Demonstration Facility (MDF) worked with EOS Group to evaluate the current in-situ sensor capabilities of an EOS M290 Laser Powder Bed Fusion machine. The M290 was fitted with a 1 Mega-Pixel (MP) grayscale visible-light camera and a 5 MP temporally integrated (TI) near-infrared (NIR) camera. One print from stainless steel (SS) 316 and two from Inconel 625 (IN625) were performed where data including in-situ imaging and a machine log file were captured. These data were subsequently analyzed using a Dynamic Multi-Scale Segmentation Convolutional Neural Network (DMSCNN) trained on user defined classes and correlated to as-printed flaws, in the form of porosity, discovered in X-Ray Computed Tomography (XCT). In Phase I, two indications were detected in-situ and spatially correlated to stochastic lack-of-fusion flaws discovered using XCT. In Phase II, using these links from in-situ signatures to XCT flaw populations, a second neural network (NN) was trained to create a Voxelized Property Prediction Model (VPPM) to predict porosity percentages within the part using only features garnered from the in-situ data from two IN625 complex geometries. The VPPM was able to accurately predict porosity values for IN625 parts with an R 2 value of 0.764.

36 MATERIALS SCIENCE↗

DOE OSTI2025

In-Situ Process Monitoring Evaluation and Demonstration using Advanced Characterization with Laser Powder Bed Systems

36 MATERIALS SCIENCE↗

DOE OSTI2026

Optimisation of the Kaplan hydropower system via PID 2 and digital twin

Here, this paper proposes a proportional–integral-double–derivative (PID 2 ) optimisation method for the Kaplan hydropower system by building a digital twin. The study first uses one multilayer perceptron (MLP) to model the hydroturbine dynamic and then adopts three connected MLPs to model the generator dynamic, both in an open-loop fashion. Inspired by stochastic distribution control (SDC) theory, we regard the training of the turbine's neural network model as a process control problem, and we propose minimising entropy loss to update the network parameters. The next step is to build the digital twin by connecting the neural network models with a PID 2 controller and a lead-lag exciter and run the whole model in a closed-loop fashion. After that, a binary search approach is applied to optimise the PID 2 parameters based on the obtained digital twin model. The simulation results show that the proposed method can reduce the mean square tracking error by more than 90%. Furthermore, the method is extended to jointly optimise the PID 2 controller and excitation system gains through multiobjective optimisation, leveraging Pareto frontier analysis to balance active power and voltage tracking performance. Simulation results confirm the effectiveness of the proposed method, achieving a 83.46% reduction in relative mean square error of active power, a 47.13% reduction in terminal voltage tracking error, and an 82.78% improvement in the overall scalarized objective.

Hydropower system↗

DOE OSTI2022

General-Purpose Bayesian Tensor Learning With Automatic Rank Determination and Uncertainty Quantification

A major challenge in many machine learning tasks is that the model expressive power depends on model size. Low-rank tensor methods are an efficient tool for handling the curse of dimensionality in many large-scale machine learning models. The major challenges in training a tensor learning model include how to process the high-volume data, how to determine the tensor rank automatically, and how to estimate the uncertainty of the results. While existing tensor learning focuses on a specific task, this paper proposes a generic Bayesian framework that can be employed to solve a broad class of tensor learning problems such as tensor completion, tensor regression, and tensorized neural networks. We develop a low-rank tensor prior for automatic rank determination in nonlinear problems. Our method is implemented with both stochastic gradient Hamiltonian Monte Carlo (SGHMC) and Stein Variational Gradient Descent (SVGD). We compare the automatic rank determination and uncertainty quantification of these two solvers. We demonstrate that our proposed method can determine the tensor rank automatically and can quantify the uncertainty of the obtained results. We validate our framework on tensor completion tasks and tensorized neural network training tasks.

Bayesian inference↗

DOE OSTI2022

Machine learning and atomic layer deposition: Predicting saturation times from reactor growth profiles using artificial neural networks

In this work, we explore the application of deep neural networks to the optimization of atomic layer deposition (ALD) processes. In particular, we focus on a one-shot optimization problem, where we try to predict the optimal dose time that leads to saturation everywhere in the reactor based on thickness values measured at different points of an ALD reactor after a single trial growth. In order to tackle this problem, we introduce a dataset designed to train neural networks to predict saturation times based on these inputs for a cross-flow ALD reactor. Here, we then explore the predictive ability of artificial neural networks of different depths and sizes using a separate testing dataset to evaluate their accuracies. The results obtained show that networks trained using stochastic gradient descent methods can accurately predict saturation times without requiring any additional information on the surface kinetics. This provides a viable approach to minimize the number of experiments required to optimize new ALD processes in a known reactor, and it highlights the way machine learning can be leveraged for thin film growth and manufacturing. While the datasets and training procedure depend on the reactor geometry, the trained neural networks provide a general surrogate model connecting thickness values and trial dose times with optimal saturation times that can be reused for different ALD processes within the same reactor.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Multi-Modal Bayesian Neural Network Surrogates with Conjugate Last-Layer Estimation

As data collection and simulation capabilities advance, multi-modal learning, the task of learning from multiple modalities and sources of data, is becoming an increasingly important area of research. Surrogate models that learn from data of multiple auxiliary modalities to support the modeling of a highly expensive quantity of interest have the potential to aid outer loop applications such as optimization, inverse problems, or sensitivity analyses when multi-modal data are available. We develop two multi-modal Bayesian neural network surrogate models and leverage conditionally conjugate distributions in the last layer to estimate model parameters using stochastic variational inference (SVI). We provide a method to perform this conjugate SVI estimation in the presence of partially missing observations. Here, we demonstrate improved prediction accuracy and uncertainty quantification compared to unimodal surrogate models for both scalar and time series data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Physics-Informed Generative Adversarial Networks for Stochastic Differential Equations

We developed a new class of physics-informed generative adversarial networks (PI-GANs) to solve forward, inverse, and mixed stochastic problems in a unified manner based on a limited number of scattered measurements. Unlike standard GANs relying solely on data for training, here we encoded into the architecture of GANs the governing physical laws in the form of stochastic differential equations (SDEs) using automatic differentiation. In particular, we applied Wasserstein GANs with gradient penalty (WGAN-GP) for its enhanced stability compared to vanilla GANs. We first tested WGAN-GP in approximating Gaussian processes of different correlation lengths based on data realizations collected from simultaneous reads at sparsely placed sensors. We obtained good approximation of the generated stochastic processes to the target ones even if there is a mismatch between the input noise dimensionality and the effective dimensionality of the target stochastic processes. We also studied the overfitting issue for both the discriminator and the generator, and we found that overfitting occurs also in the generator in addition to the discriminator as previously reported. Subsequently, we considered the solution of elliptic SDEs requiring approximations of three stochastic processes, namely the solution, the forcing, and the diffusion coefficient. Here again, we assumed data collected from simultaneous reads at a limited number of sensors for the multiple stochastic processes. Furthermore, three generators were used for the PI-GANs: two of them were feed forward deep neural networks (DNNs), while the other one was the neural network induced by the SDE. For the case where we have one group of data, we employed one feed forward DNN as the discriminator, while for the case of multiple groups of data we employed multiple discriminators in PI-GANs. We solved forward, inverse, and mixed problems without changing the framework of PI-GANs, obtaining both the means and the standard deviations of the stochastic solution and the diffusion coefficient in good agreement with benchmarks. In this work, we have demonstrated the effectiveness of PI-GANs in solving SDEs for about 120 dimensions. In principle, PI-GANs could tackle very high dimensional problems given more sensor data with low-polynomial growth in computational cost.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Solving the nuclear pairing model with neural network quantum states

In this work, we present a variational Monte Carlo method that solves the nuclear many-body problem in the occupation number formalism exploiting an artificial neural network representation of the groundstate wave function. A memory-efficient version of the stochastic reconfiguration algorithm is developed to train the network by minimizing the expectation value of the Hamiltonian. We benchmark this approach against widely used nuclear many-body methods by solving a model used to describe pairing in nuclei for different types of interaction and different values of the interaction strength. Despite its polynomial computational cost, our method outperforms coupled-cluster and provides energies that are in excellent agreement with the numerically-exact full configuration interaction values.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow

In many areas of constrained optimization, representing all possible constraints that give rise to an accurate feasible region can be difficult and computationally prohibitive for online use. Satisfying feasibility constraints becomes more challenging in high-dimensional, non-convex regimes which are common in engineering applications. A prominent example that is explored in the manuscript is the security-constrained optimal power flow (SCOPF) problem, which minimizes power generation costs, while enforcing system feasibility under contingency failures in the transmission network. In its full form, this problem has been modeled as a nonlinear two-stage stochastic programming problem. In this work, we propose a hybrid structure that incorporates and takes advantage of both a high-fidelity physical model and fast machine learning surrogates. Neural network (NN) models have been shown to classify highly non-linear functions and can be trained offline but require large training sets. In this work, we present how model-guided sampling can efficiently create datasets that are highly informative to a NN classifier for non-convex functions. We show how the resultant NN surrogates can be integrated into a non-linear program as smooth, continuous functions to simultaneously optimize the objective function and enforce feasibility using existing non-linear solvers. Overall, this allows us to optimize instances of the SCOPF problem with an order of magnitude CPU improvement over existing methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Variational Monte Carlo Calculations of A ≤ 4 Nuclei with an Artificial Neural-Network Correlator Ansatz

Here, the complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum many-body states in condensed matter and chemistry problems. In this work we introduce a neural-network quantum state ansatz to model the ground-state wave function of light nuclei, and approximately solve the nuclear many-body Schrodinger equation. Using efficient stochastic sampling and optimization schemes, our approach extends pioneering applications of ANNs in the field, which present exponentially scaling algorithmic complexity. We compute the binding energies and point-nucleon densities of A ≤ 4 nuclei as emerging from a leading-order pionless effective field theory Hamiltonian. We successfully benchmark the ANN wave function against more conventional parametrizations based on two- and three-body Jastrow functions, and virtually exact Green's function Monte Carlo results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Stabilization of the 81-channel coherent beam combination using machine learning

We develop a rapidly converging algorithm for stabilizing a large channel-count diffractive optical coherent beam combination. An 81-beam combiner is controlled by a novel, machine-learning based, iterative method to correct the optical phases, operating on an experimentally calibrated numerical model. A neural-network is trained to detect phase errors based on interference pattern recognition of uncombined beams adjacent to the combined one. Due to the non-uniqueness of solutions in the full space of possible phases, the network is trained within a limited phase perturbation/error range. This also reduces the number of samples needed for training. Simulations have proven that the network can converge in one step for small phase perturbations. When the trained neural-network is applied to a realistic case of 360 degree full range, an iterative scheme exploits random walking at the beginning, with the accuracy of prediction on phase feedback direction, to allow the neural-network to step into the training range for fast convergence. This neural-network-based iterative method of phase detection works tens of times faster than the commonly used stochastic parallel gradient descent approach (SPGD) using a single-detector and random dither when both are tested with random phase perturbations.

Wang, Dan↗

NASA NTRS1993

Adaptive nonlinear polynomial neural networks for control of boundary layer/structural interaction

The acoustic pressures developed in a boundary layer can interact with an aircraft panel to induce significant vibration in the panel. Such vibration is undesirable due to the aerodynamic drag and structure-borne cabin noises that result. The overall objective of this work is to develop effective and practical feedback control strategies for actively reducing this flow-induced structural vibration. This report describes the results of initial evaluations using polynomial, neural network-based, feedback control to reduce flow induced vibration in aircraft panels due to turbulent boundary layer/structural interaction. Computer simulations are used to develop and analyze feedback control strategies to reduce vibration in a beam as a first step. The key differences between this work and that going on elsewhere are as follows: that turbulent and transitional boundary layers represent broadband excitation and thus present a more complex stochastic control scenario than that of narrow band (e.g., laminar boundary layer) excitation; and secondly, that the proposed controller structures are adaptive nonlinear infinite impulse response (IIR) polynomial neural network, as opposed to the traditional adaptive linear finite impulse response (FIR) filters used in most studies to date. The controllers implemented in this study achieved vibration attenuation of 27 to 60 dB depending on the type of boundary layer established by laminar, turbulent, and intermittent laminar-to-turbulent transitional flows. Application of multi-input, multi-output, adaptive, nonlinear feedback control of vibration in aircraft panels based on polynomial neural networks appears to be feasible today. Plans are outlined for Phase 2 of this study, which will include extending the theoretical investigation conducted in Phase 2 and verifying the results in a series of laboratory experiments involving both bum and plate models.

Parker, B. Eugene, Jr.↗

DOE OSTI2024

MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training

Scalable data management is essential for processing large scientific dataset on HPC platforms for distributed deep learning. In-memory distributed storage is preferred for its speed, enabling rapid, random, and frequent data access required by stochastic optimizers. Processes use one-sided or collective communication to fetch remote data, with optimal performance depending on (i) dataset characteristics, (ii) training scale, and (iii) interconnection network. Empirical analysis shows collective communication excels with larger mini-batch sizes and/or fewer processes, whereas one-sided communication outperforms at larger scales. We propose MDLoader, a hybrid in-memory data loader for distributed graph neural network training. MDLoader features a model-driven performance estimator that dynamically selects between one-sided and collective communication at the beginning of training using Tree of Parzen Estimators (TPE). Evaluations on NERSC Perlmutter and OLCF Summit show MDLoader outperforms single-backend loaders by up to 2.83 × and predicts the suitable communication method with 96.3% (Perlmutter) and 94.3% (Summit) success rate.

Bae, Jonghyun↗