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Results for “optimization, inverse problems”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Applying a predictive modeling methodology to a radiation transport inverse problem - 25588

In this paper, the predictive modeling of coupled multiphysics systems (PM-CMPS) procedure, developed by Cacuci and embodied in the software package MULTIPRED, has been applied to determine unknown parameters of a radioactive system from its gamma-ray and neutron signature. PM-CMPS has been integrated in two different ways with the inverse transport code INVERSE to determine the parameters. The first uses PM-CMPS in the inverse mode to directly estimate the parameters while the second mode uses a traditional nonlinear optimization routine and has PMCMPS complete a final iteration to estimate the uncertainty in the parameter best estimates. A test problem has been created and used to test both methods for varying numbers and types of responses and parameters. The first method was capable of accurately determining parameters but had a number of drawbacks. The second method functioned well at determining the correct parameter values in cases with limited numbers of parameters. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

A predictive machine learning approach for microstructure optimization and materials design

This paper addresses an important materials engineering question: How can one identify the complete space (or as much of it as possible) of microstructures that are theoretically predicted to yield the desired combination of properties demanded by a selected application? We present a problem involving design of magnetoelastic Fe-Ga alloy microstructure for enhanced elastic, plastic and magnetostrictive properties. While theoretical models for computing properties given the microstructure are known for this alloy, inversion of these relationships to obtain microstructures that lead to desired properties is challenging, primarily due to the high dimensionality of microstructure space, multi-objective design requirement and non-uniqueness of solutions. These challenges render traditional search-based optimization methods incompetent in terms of both searching efficiency and result optimality. In this paper, a route to address these challenges using a machine learning methodology is proposed. A systematic framework consisting of random data generation, feature selection and classification algorithms is developed. In conclusion, experiments with five design problems that involve identification of microstructures that satisfy both linear and nonlinear property constraints show that our framework outperforms traditional optimization methods with the average running time reduced by as much as 80% and with optimality that would not be achieved otherwise.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Input-response space-filling designs

Traditional space-filling designs are a convenient way to explore throughout an input space of flexible dimension and have design points close to any region where future predictions might be of interest. In some applications, there may be a model connecting the input factors to the response(s), which provides an opportunity to consider the spacing not only in the input space but also in the response space. In this paper, we present an approach for leveraging current understanding of the relationship between inputs and responses to generate designs that allow the experimenter to flexibly balance the spacing in these two regions to find an appropriate design for the experimental goals. Applications where good spacing of the observed response values include calibration problems where the goal is to demonstrate the adequacy of the model across the range of the responses, sensitivity studies where the outputs from a submodel may be used as inputs for subsequent models, and inverse problems where the outputs of a process will be used in the inverse prediction for the unknown inputs. Here, we use the multi-objective optimization method of Pareto fronts to generate multiple non-dominated designs with different emphases on the input and response space-filling criteria from which the experimenter can choose. The methods are illustrated through several examples and a chemical engineering case study.

42 ENGINEERING↗
NASA NTRS1989

Numerical optimization in Hilbert space using inexact function and gradient evaluations

Trust region algorithms provide a robust iterative technique for solving non-convex unstrained optimization problems, but in many instances it is prohibitively expensive to compute high accuracy function and gradient values for the method. Of particular interest are inverse and parameter estimation problems, since function and gradient evaluations involve numerically solving large systems of differential equations. A global convergence theory is presented for trust region algorithms in which neither function nor gradient values are known exactly. The theory is formulated in a Hilbert space setting so that it can be applied to variational problems as well as the finite dimensional problems normally seen in trust region literature. The conditions concerning allowable error are remarkably relaxed: relative errors in the gradient error condition is automatically satisfied if the error is orthogonal to the gradient approximation. A technique for estimating gradient error and improving the approximation is also presented.

Carter, Richard G.↗
DOE OSTI2023

Nearly-frustration-free ground state preparation

Solving for quantum ground states is important for understanding the properties of quantum many-body systems, and quantum computers are potentially well-suited for solving for quantum ground states. Recent work [1] has presented a nearly optimal scheme that prepares ground states on a quantum computer for completely generic Hamiltonians, whose query complexity scales as δ − 1 , i.e. inversely with their normalized gap. Here we consider instead the ground state preparation problem restricted to a special subset of Hamiltonians, which includes those which we term "nearly-frustration-free": the class of Hamiltonians for which the ground state energy of their block-encoded and hence normalized Hamiltonian α − 1 H is within δ y of -1, where δ is the spectral gap of α − 1 H and 0 ≤ y ≤ 1 . For this subclass, we describe an algorithm whose dependence on the gap is asymptotically better, scaling as δ y / 2 − 1 , and show that this new dependence is optimal up to factors of log ⁡ δ . In addition, we give examples of physically motivated Hamiltonians which live in this subclass. Finally, we describe an extension of this method which allows the preparation of excited states both for generic Hamiltonians as well as, at a similar speedup as the ground state case, for those which are nearly frustration-free.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Active meta-learning for predicting and selecting perovskite crystallization experiments

Autonomous experimentation systems use algorithms and data from prior experiments to select and perform new experiments in order to meet a specified objective. In most experimental chemistry situations, there is a limited set of prior historical data available, and acquiring new data may be expensive and time consuming, which places constraints on machine learning methods. Active learning methods prioritize new experiment selection by using machine learning model uncertainty and predicted outcomes. Meta-learning methods attempt to construct models that can learn quickly with a limited set of data for a new task. Here in this paper, we applied the model-agnostic meta-learning (MAML) model and the Probabilistic LATent model for Incorporating Priors and Uncertainty in few-Shot learning (PLATIPUS) approach, which extends MAML to active learning, to the problem of halide perovskite growth by inverse temperature crystallization. Using a dataset of 1870 reactions conducted using 19 different organoammonium lead iodide systems, we determined the optimal strategies for incorporating historical data into active and meta-learning models to predict reaction compositions that result in crystals. We then evaluated the best three algorithms (PLATIPUS and active-learning k-nearest neighbor and decision tree algorithms) with four new chemical systems in experimental laboratory tests. With a fixed budget of 20 experiments, PLATIPUS makes superior predictions of reaction outcomes compared to other active-learning algorithms and a random baseline.

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

Boosting the Performance of Plug-and-Play Priors via Denoiser Scaling

Plug-and-play priors (PnP) is an image reconstruction framework that utilizes an image denoiser as an imaging prior. Unlike traditional regularized inversion, PnP does not require the prior to be expressible in the form of a regularization function. This flexibility enables PnP algorithms to exploit the most effective image denoisers, leading to their state-of-the-art performance in various imaging tasks. However, many powerful denoisers, such as the ones based on convolutional neural networks (CNNs), do not have tunable parameters that would allow controlling their influence within PnP. To address this issue, in this paper, we introduce a scaling parameter that adjusts the magnitude of the denoiser input and output. We theoretical justify the denoiser scaling from the perspectives of proximal optimization, statistical estimation, and consensus equilibrium. Finally, we provide numerical experiments demonstrating the ability of denoiser scaling to systematically improve the performance of PnP for denoising CNN priors that do not have explicitly tunable parameters.

Boosting↗
DOE OSTI2022

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗
DOE OSTI2022

End-to-End Optimization for Battery Materials and Molecules by Combining Graph Neural Networks and Reinforcement Learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to the design of new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Machine learning based approach to predict ductile damage model parameters for polycrystalline metals

Damage models for ductile materials typically need to be parameterized, often with the appropriate parameters changing for a given material depending on the loading conditions. This can make parameterizing these models computationally expensive, since an inverse problem must be solved for each loading condition. Using standard inverse modeling techniques typically requires hundreds or thousands of high-fidelity computer simulations to estimate the optimal parameters. Additionally, the time of a human expert is required to set up the inverse model. Machine learning has recently emerged as an alternative approach to inverse modeling in these settings, where the machine learning model is trained in an offline manner and new parameters can be quickly generated on the fly, after training is complete. Here, this work utilizes such a workflow to enable the rapid parameterization of a ductile damage model called TEPLA with a machine learning inverse model. The machine learning model can efficiently estimate the model parameters much faster, as compared to previously employed methods, such as Bayesian calibration. The results demonstrate good accuracy on a synthetic test dataset and is validated against experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Calibration of elastoplastic constitutive model parameters from full-field data with automatic differentiation-based sensitivities

Here, we present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained optimization problem where a finite element (FE) model of the coupled equilibrium equation and constitutive model evolution equations serves as the constraint. The objective function quantifies the mismatch between the displacement predicted by the FE model and full-field digital image correlation data, and the optimization problem is solved using gradient-based optimization algorithms. Forward and adjoint sensitivities are used to compute the gradient at considerably less cost than its calculation from finite difference approximations. Through the use of AD, we need only to write the constraints in terms of AD objects, where all of the derivatives required for the forward and inverse problems are obtained by appropriately seeding and evaluating these quantities. We present three numerical examples that verify the correctness of the gradient, demonstrate the AD approach's parallel computation capabilities via application to a large-scale FE model, and highlight the formulation's ease of extensibility to other classes of constitutive models.

42 ENGINEERING↗
DOE OSTI2016

Contaminant point source localization error estimates as functions of data quantity and model quality

We develop empirically-grounded error envelopes for localization of a point contamination release event in the saturated zone of a previously uncharacterized heterogeneous aquifer into which a number of plume-intercepting wells have been drilled. We assume that flow direction in the aquifer is known exactly and velocity is known to within a factor of two of our best guess from well observations prior to source identification. Other aquifer and source parameters must be estimated by interpretation of well breakthrough data via the advection-dispersion equation. We employ high performance computing to generate numerous random realizations of aquifer parameters and well locations, simulate well breakthrough data, and then employ unsupervised machine optimization techniques to estimate the most likely spatial (or space-time) location of the source. Tabulating the accuracy of these estimates from the multiple realizations, we relate the size of 90% and 95% confidence envelopes to the data quantity (number of wells) and model quality (fidelity of ADE interpretation model to actual concentrations in a heterogeneous aquifer with channelized flow). We find that for purely spatial localization of the contaminant source, increased data quantities can make up for reduced model quality. For space-time localization, we find similar qualitative behavior, but significantly degraded spatial localization reliability and less improvement from extra data collection. Since the space-time source localization problem is much more challenging, we also tried a multiple-initial-guess optimization strategy. Furthermore, this greatly enhanced performance, but gains from additional data collection remained limited.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Structural control design based on reduced-order observer

An observer-based structural control design method is proposed in this paper. The method is a semi-inverse design procedure in that the control law is not designed before the observer system, but is a result that comes from the observer design. However, the observer design is not completely independent of the control design either, but seeks to yield a control law that is close to a prescribed control law. First, the observer design problem is considered as the reconstruction of a linear function of the state vector. The linear state function to be reconstructed is the given control law. Then, based on the derivation for linear state function observers, the observer design is formulated as a parameter optimization problem. The optimization objective is to generate a matrix that is close to the optimal feedback gain matrix. Based on that matrix, the form of the observer and a new control law can be determined. The semi-inverse design procedure can yield a reduced-order observer with dimension considerably smaller than that of the system. Two examples are used to demonstrate the proposed design procedure.

Su, Tzu-Jeng↗
DOE OSTI2026

Constrained variational optimization of counting-time allocation in sequential scattering measurements: Application to Bonse–Hart USANS

Sequential scattering measurements are often performed under a fixed experimental-time budget, even though the expected count rate varies strongly across the measured coordinate. When the dwell time at each measurement position can be controlled independently, this variation creates a general resource-allocation problem: how should the available time be distributed to minimize the uncertainty of the reconstructed profile? We formulate this problem as a constrained variational optimization for measurements governed by Poisson counting statistics. When each measurement is treated independently, minimizing the averaged squared relative uncertainty yields an inverse-square-root intensity allocation. The formulation is then generalized to include correlations between neighboring measurements and an instrumental resolution operator, leading to an allocation criterion that equalizes the marginal reduction in posterior uncertainty per unit measurement time. Bonse–Hart ultra-small-angle neutron scattering (USANS), in which reciprocal space is sampled sequentially through analyzer-angle stepping, provides an experimentally grounded application. Computational benchmarking shows that the optimized allocation outperforms uniform-time and constant-relative-error strategies, while application to an experimentally measured graphite USANS profile from the Spallation Neutron Source, using Poisson resampling under alternative schedules, demonstrates how counting time should be redistributed toward weak-intensity regions under an identical total duration. The resulting framework applies to sequential scattering and related scanning measurements whenever local dwell times are adjustable and directly determine the measurement uncertainties, and when the relevant correlation and instrumental-response models are available.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
DOE OSTI2019

Deep learning for accelerated all-dielectric metasurface design

Deep learning has risen to the forefront of many fields in recent years, overcoming challenges previously considered intractable with conventional means. Materials discovery and optimization is one such field, but significant challenges remain, including the requirement of large labeled datasets and one-to-many mapping that arises in solving the inverse problem. Here we demonstrate modeling of complex all-dielectric metasurface systems with deep neural networks, using both the metasurface geometry and knowledge of the underlying physics as inputs. Our deep learning network is highly accurate, achieving an average mean square error of only 1.16 × 10 -3 and is over five orders of magnitude faster than conventional electromagnetic simulation software. We further develop a novel method to solve the inverse modeling problem, termed fast forward dictionary search (FFDS), which offers tremendous controls to the designer and only requires an accurate forward neural network model. These techniques significantly increase the viability of more complex all-dielectric metasurface designs and provide opportunities for the future of tailored light matter interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Galerkin approximation for inverse problems for nonautonomous nonlinear distributed systems

An abstract framework and convergence theory is developed for Galerkin approximation for inverse problems involving the identification of nonautonomous nonlinear distributed parameter systems. A set of relatively easily verified conditions is provided which are sufficient to guarantee the existence of optimal solutions and their approximation by a sequence of solutions to a sequence of approximating finite dimensional identification problems. The approach is based on the theory of monotone operators in Banach spaces and is applicable to a reasonably broad class of nonlinear distributed systems. Operator theoretic and variational techniques are used to establish a fundamental convergence result. An example involving evolution systems with dynamics described by nonstationary quasilinear elliptic operators along with some applications are presented and discussed.

Banks, H. T.↗
NASA NTRS1993

Numerical model for the Programmable Multirole Furnace (PMZF)

The present account of the Programmable Multizone Furnace numerical model uses various examples to illustrate the ways in which the model serves as an optimization, test, prediction, and visualization tool; a numerical PID-control algorithm obtains the desired sample temperature distributions and allows the model to solve an inverse heat transfer problem where the desired sample temperature profile is the input and the required heater power distribution is the output of numerical simulations. Parametric studies show how the total power consumption of the furnace is affected by such design variables as the conductivity.

Kassemi, M.↗