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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Optimization for Load Alleviation of Truss-Braced Wing Aircraft with Variable Camber Continuous Trailing Edge Flap

This paper focuses on load alleviation optimization for a high aspect ratio truss braced wing (TBW) aircraft. The TBW aircraft model is based on the Subsonic Ultra Green Aircraft Research (SUGAR) concept developed by Boeing, with the wing structures of the model modified to include a novel aerodynamic control surface known as the Variable Camber Continuous Trailing Edge Flap (VCCTEF). The purpose of the study is to investigate the effectiveness of a Performance Adaptive Aeroelastic Wing (PAAW) technology, specifically the VCCTEF, for alleviating load on the TBW wing during flight maneuver. The specific flight maneuver under consideration in this study is a 2.5g pull-up maneuver. Constrained gradient-based optimization is conducted to tailor the deflections of the VC- CTEF such that bending moment along the wing is minimized at the 2.5g pull-up flight condition. Aerodynamic modeling for this study is conducted using a vortex-lattice method code called Vorlax. A non-linear finite element analysis (FEA) method is constructed for analyzing the structural deformation and resulting bending moment along the wing of the aircraft with the inclusion of effects from tension-stiffening due to axial loading in the truss. This study is the first phase of several, and involves optimization of a rigid wing aircraft for preliminary analysis. Future studies will incorporate flexible wing structures with aeroelastic interactions and deformations. The results of this first phase positively demonstrate the potential of utilizing the novel control surface on modern aircraft wing designs for shaping control in order to provide load alleviation during flight maneuver.

Lebofsky, Sonia↗
DOE OSTI2025

Differentiable lagrangian shock hydrodynamics with application to stable shock acceleration of density interfaces

We develop a gradient based optimization approach for the equations of compressible, Lagrangian hydrodynamics and demonstrate how it can be employed to automatically uncover strategies to control hydrodynamic instabilities arising from shock acceleration of density interfaces. Strategies for controlling the Richtmyer-Meshkov instability (RMI) are of great benefit for inertial confinement fusion (ICF) where shock interactions with many small imperfections in the density interface lead to instabilities which rapidly grow over time. These instabilities lead to mixing which, in the case of laser driven ICF, quenches the runaway fusion process ruining the potential for positive energy return. Here, we demonstrate that control of these instabilities can be achieved by optimization of initial conditions with ( > 100) parameters. Optimizing over a large parameter space like this is not possible with gradient-free optimization strategies. This requires computation of the gradient of the outputs of a numerical solution to the equations of Lagrangian hydrodynamics with respect to the inputs. We show that the efficient computation of these gradients is made possible via a judicious application of (i) adjoint methods, the exact formal representation of sensitivities involving partial differential equations, and (ii) automatic differentiation (AD), the algorithmic calculation of derivatives of functions. Careful regularization of multiple operators including artificial viscosity and timestep control is required. We perform design optimization of > 100 parameter energy field driving the Richtmyer Meshkov instability showing significant suppression while simultaneously enhancing the acceleration of the interface relative to a nominal baseline case.

Hydrophysics↗
NASA NTRS2000

Neural Network and Response Surface Methodology for Rocket Engine Component Optimization

The goal of this work is to compare the performance of response surface methodology (RSM) and two types of neural networks (NN) to aid preliminary design of two rocket engine components. A data set of 45 training points and 20 test points obtained from a semi-empirical model based on three design variables is used for a shear coaxial injector element. Data for supersonic turbine design is based on six design variables, 76 training, data and 18 test data obtained from simplified aerodynamic analysis. Several RS and NN are first constructed using the training data. The test data are then employed to select the best RS or NN. Quadratic and cubic response surfaces. radial basis neural network (RBNN) and back-propagation neural network (BPNN) are compared. Two-layered RBNN are generated using two different training algorithms, namely solverbe and solverb. A two layered BPNN is generated with Tan-Sigmoid transfer function. Various issues related to the training of the neural networks are addressed including number of neurons, error goals, spread constants and the accuracy of different models in representing the design space. A search for the optimum design is carried out using a standard gradient-based optimization algorithm over the response surfaces represented by the polynomials and trained neural networks. Usually a cubic polynominal performs better than the quadratic polynomial but exceptions have been noticed. Among the NN choices, the RBNN designed using solverb yields more consistent performance for both engine components considered. The training of RBNN is easier as it requires linear regression. This coupled with the consistency in performance promise the possibility of it being used as an optimization strategy for engineering design problems.

Vaidyanathan, Rajkumar↗
DOE OSTI2021

Efficient Trainability of Linear Optical Modules in Quantum Optical Neural Networks

The existence of “barren plateau landscapes” for generic discrete-variable quantum neural networks, which obstructs efficient gradient-based optimization of cost functions defined by global measurements, would be surprising in the case of generic linear optical modules in quantum optical neural networks due to the tunability of the intensity of continuous variable states and the relevant unitary group having exponentially smaller dimension. We demonstrate that coherent light in m modes can be generically compiled efficiently if the total intensity scales sublinearly with m, and extend this result to cost functions based on homodyne, heterodyne, or photon detection measurement statistics, and to noisy cost functions in the presence of attenuation. Here, we further demonstrate efficient trainability of m mode linear optical quantum circuits for variational mean field energy estimation of positive quadratic Hamiltonians for input states that do not have energy exponentially vanishing with m.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Unsupervised discovery of nonlinear plasma physics using differentiable kinetic simulations

Plasma supports collective modes and particle–wave interactions that lead to complex behaviour in, for example, inertial fusion energy applications. While plasma can sometimes be modelled as a charged fluid, a kinetic description is often crucial for studying nonlinear effects in the higher-dimensional momentum–position phase space that describes the full complexity of the plasma dynamics. We create a differentiable solver for the three-dimensional partial-differential equation describing the plasma kinetics and introduce a domain-specific objective function. Using this framework, we perform gradient-based optimization of neural networks that provide forcing function parameters to the differentiable solver given a set of initial conditions. We apply this to an inertial-fusion-relevant configuration and find that the optimization process exploits a novel physical effect.

plasma nonlinear phenomena↗
DOE OSTI2025

CryoDRGN-AI: neural ab initio reconstruction of challenging cryo-EM and cryo-ET datasets

Proteins and other biomolecules form dynamic macromolecular machines that are tightly orchestrated to move, bind, and perform chemistry. Cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET) can access the intrinsic heterogeneity of these complexes and are therefore key tools for understanding their function. However, 3D reconstruction of the collected imaging data presents a challenging computational problem, especially without any starting information, a setting termed ab initio reconstruction. Here, in this study, we introduce cryoDRGN-AI, a method leveraging an expressive neural representation and combining an exhaustive search strategy with gradient-based optimization to process challenging heterogeneous datasets. Using cryoDRGN-AI, we reveal new conformational states in large datasets, reconstruct previously unresolved motions from unfiltered datasets, and demonstrate ab initio reconstruction of biomolecular complexes from in situ data. With this expressive and scalable model for structure determination, we hope to unlock the full potential of cryo-EM and cryo-ET as a high-throughput tool for structural biology and discovery.

Levy, Axel [Stanford Univ., CA (United States); SL↗
DOE OSTI2024

HDBind: encoding of molecular structure with hyperdimensional binary representations

Traditional methods for identifying “hit” molecules from a large collection of potential drug-like candidates rely on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have a significant limitation in that they require exceptional computing capabilities for even relatively small collections of molecules. Increasingly large and complex state-of-the-art deep learning approaches have gained popularity with the promise to improve the productivity of drug design, notorious for its numerous failures. However, as deep learning models increase in their size and complexity, their acceleration at the hardware level becomes more challenging. Hyperdimensional Computing (HDC) has recently gained attention in the computer hardware community due to its algorithmic simplicity relative to deep learning approaches. The HDC learning paradigm, which represents data with high-dimension binary vectors, allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas (computer vision, bioinformatics, mass spectrometery, remote sensing, edge devices, etc.). To the best of our knowledge, our work is the first to consider HDC for the task of fast and efficient screening of modern drug-like compound libraries. We also propose the first HDC graph-based encoding methods for molecular data, demonstrating consistent and substantial improvement over previous work. We compare our approaches to alternative approaches on the well-studied MoleculeNet dataset and the recently proposed LIT-PCBA dataset derived from high quality PubChem assays. We demonstrate our methods on multiple target hardware platforms, including Graphics Processing Units (GPUs) and Field Programmable Gate Arrays (FPGAs), showing at least an order of magnitude improvement in energy efficiency versus even our smallest neural network baseline model with a single hidden layer. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools. We make our code publicly available at https://github.com/LLNL/hdbind.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

An Unsteady Actuator Line Solver to Enable Adjoint Sensitivity Studies for Wake Steering

This study demonstrates the sensitivity of wind turbine wake steering performance to blade design. An actuator line model was implemented within an unsteady adjoint solver that enables efficient execution of gradient-based optimization and sensitivity studies. After first confirming the feasibility of wake steering by controlling actuator line chord profiles and formulating a suitable objective function for wake position, a sensitivity study was conducted to determine the relative importance of chord length as a function of spanwise position on the resulting turbine wake deflection. The results presented here support the idea that blade design choices play a role in wake control. In a larger context, this study demonstrates a computational framework in which turbine and blade designs can be studied at the individual and farm-wide level to enhance wind plant controllability and manage power output.

17 WIND ENERGY↗
DOE OSTI2025

Universal control in bosonic systems with weak Kerr nonlinearities

Resonators with weak single-photon self-Kerr nonlinearities can theoretically be used to prepare Fock states in the presence of a loss much larger than their nonlinearities. Two necessary ingredients are large displacements and a two-photon (parametric) drive. Here, in this study, we find that these systems can be controlled to achieve any desired gate operation in a finite-dimensional subspace (whose dimensionality can be chosen at will). Moreover, we show that the two-photon driving requirement can be relaxed and that full controllability is achievable with only one-photon (linear) drives. We make use of both Trotter-Suzuki decompositions and gradient-based optimization to find control pulses for a desired gate, which reduces the computational overhead by using a small blockaded subspace. We also discuss the infidelity arising from input power limitations in realistic settings, as well as from corrections to the rotating-wave approximation. Our universal control protocol opens the possibility for quantum information processing using a wide range of lossy systems with weak nonlinearities.

Yuan, Ming [Univ. of Chicago, IL (United States)] ↗
DOE OSTI2021

Control Design for Inhomogeneous-Broadening Compensation in Single-Photon Transducers

We report a transducer of single photons between microwave and optical frequencies can be used to realize quantum communication over optical fiber links between distant superconducting quantum computers. A promising scalable approach to constructing such a transducer is to use ensembles of quantum emitters interacting simultaneously with electromagnetic fields at optical and microwave frequencies. However, inhomogeneous broadening in the transition frequencies of the emitters can be detrimental to this collective action. In this paper, we utilize a gradient-based optimization strategy to design the temporal shape of the laser field driving the transduction system to mitigate the effects of inhomogeneous broadening. We study the improvement of transduction efficiencies as a function of inhomogeneous broadening in different single-emitter cooperativity regimes and correlate it with a restoration of super-radiance effects in the emitter ensembles. Furthermore, to assess the optimality of our pulse designs, we provide certifiable bounds on the design problem and compare them to the achieved performance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations

Publicly available collections of drug-like molecules have grown to comprise tens of billions of compounds due to advances in combinatorial chemistry. Traditional methods for identifying "hit" molecules from a large collection of potential drug-like candidates have relied on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug and its protein target. These approaches have the major drawback that they require exceptional computing capabilities for even relatively small collections of molecules. Hyperdimensional Computing (HDC) is a recently-proposed learning paradigm that represents data with high-dimension binary vectors; this allows the use of low-precision binary vector arithmetic to create models of the data that can be learned without the need for the gradient-based optimization required in many conventional machine learning and deep learning methods. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated in a range of application areas. We consider existing HDC approaches for molecular property classification and introduce two novel encodings of a commonly-used molecular representation, the extended connectivity fingerprint (ECFP). We show that HDC-based inference methods are as much as 91 times more efficient than traditional machine learning methods, and achieve an acceleration of nearly nine orders of magnitude compared to molecular docking. Our results show that HDC accelerated methods retain competitive accuracy on a number of well-studied tasks such as molecular property predictions using the MoleculeNet dataset, and bind/no-bind activity classification using the DUD-E and LIT-PCBA datasets. Our work thus motivates further investigation into molecular representation learning to develop ultraefficient pre-screening tools.

Jones, William↗
DOE OSTI2023

Pragmatic Uncertainty Quantification and Propagation in Inverse Estimation of Structural Dynamics Parameters given Material Property Uncertainties and Limited Sensor Data

In this report we demonstrate some relatively simple and inexpensive methods to effectively account for various sources of epistemic lack-of-knowledge type uncertainty in inverse problems. The demonstration problem involves inverse estimation of six parameters of a bolted joint that attaches a kettlebell shaped object to a thick plate. The parameters are efficiently inverted in a modal-based model calibration using gradient-based optimization. Two material properties of the kettlebell are treated as uncertain to within given epistemic uncertainty bounds. We apply and test interval and sparse-sample probabilistic approaches to account for uncertainty in the estimated parameters (and various scalar functionals of the parameters as generic quantities of interest, QOIs) due to uncertainties in the material properties. We also investigate the error effects of limited numbers of vibration sensors (accelerometers) on the kettlebell and plate, and therefore abbreviated excitation/response information in the parameter inversions. We propose and demonstrate a Leave-K-Sensors-Out “cross-prediction” UQ approach to estimate related uncertainties on the parameters and QOI functionals. We indicate how uncertainties from material properties and limited sensors are treated in a combined manner. The economical combined UQ approach involves just three to five samples (i.e. three to five inverse simulations), with no added complication or error/uncertainty from use of surrogate models for affordability. Finally, we describe a related economical UQ approach for handling potential parameter solution non-uniqueness and numerical optimization related precision uncertainties in the estimated parameter values. Indicated further research is identified.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Digital Twin Framework for PIP-II Linac: AI-Driven Multi-Scale Modeling from Ion Source to 800 MeV

The PIP-II linac will enable >1.2 MW beam power for DUNE, requiring unprecedented operational reliability across its warm front-end (RFQ, MEBT) and five distinct SRF sections operating at 162.5/325/650 MHz. We present a comprehensive digital twin framework uniquely combining a fully differentiable fast beam transport code with neural network surrogates trained on high-fidelity PIC simulations, capturing space charge and nonlinear dynamics beyond traditional envelope codes while achieving 10⁴ speedup at <1% accuracy. End-to-end differentiability enables gradient-based optimization across 500+ parameters simultaneously previously impossible with conventional tools while the model incorporates static/dynamic errors and serves as a virtual commissioning platform for diverse hardware integration. The framework facilitates reinforcement learning for pulsed/CW mode transitions, predictive maintenance through anomaly detection, and autonomous tuning algorithm development with real-time execution capability. Validation against physics simulations shows excellent agreement for the front-end, with initial results demonstrating potential for 30% commissioning time reduction and proactive fault mitigation, providing a scalable blueprint for operating next-generation high-intensity accelerators.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗
DOE OSTI2022

Quantum Machine Learning with SQUID

In this work we present the Scaled QUantum IDentifier (SQUID), an open-source framework for exploring hybrid Quantum-Classical algorithms for classification problems. The classical infrastructure is based on PyTorch and we provide a standardized design to implement a variety of quantum models with the capability of back-propagation for efficient training. We present the structure of our framework and provide examples of using SQUID in a standard binary classification problem from the popular MNIST dataset. In particular, we highlight the implications for scalability for gradient-based optimization of quantum models on the choice of output for variational quantum models.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1977

New frequency domain methods for system identification

This paper presents two new techniques for frequency domain identification of linear system parameters. The first technique uses the instrumental variables approach. The frequency domain formulation is shown to give a considerable insight into the selection of efficient and convergent instrumental variables. The new maximum likelihood formulation affords simplier numerical solution and provides a way to select parameter starting values in the gradient based optimization method.

Gupta, N. K.↗
NASA NTRS1995

Sensitivity Analysis of Wing Aeroelastic Responses

Design for prevention of aeroelastic instability (that is, the critical speeds leading to aeroelastic instability lie outside the operating range) is an integral part of the wing design process. Availability of the sensitivity derivatives of the various critical speeds with respect to shape parameters of the wing could be very useful to a designer in the initial design phase, when several design changes are made and the shape of the final configuration is not yet frozen. These derivatives are also indispensable for a gradient-based optimization with aeroelastic constraints. In this study, flutter characteristic of a typical section in subsonic compressible flow is examined using a state-space unsteady aerodynamic representation. The sensitivity of the flutter speed of the typical section with respect to its mass and stiffness parameters, namely, mass ratio, static unbalance, radius of gyration, bending frequency, and torsional frequency is calculated analytically. A strip theory formulation is newly developed to represent the unsteady aerodynamic forces on a wing. This is coupled with an equivalent plate structural model and solved as an eigenvalue problem to determine the critical speed of the wing. Flutter analysis of the wing is also carried out using a lifting-surface subsonic kernel function aerodynamic theory (FAST) and an equivalent plate structural model. Finite element modeling of the wing is done using NASTRAN so that wing structures made of spars and ribs and top and bottom wing skins could be analyzed. The free vibration modes of the wing obtained from NASTRAN are input into FAST to compute the flutter speed. An equivalent plate model which incorporates first-order shear deformation theory is then examined so it can be used to model thick wings, where shear deformations are important. The sensitivity of natural frequencies to changes in shape parameters is obtained using ADIFOR. A simple optimization effort is made towards obtaining a minimum weight design of the wing, subject to flutter constraints, lift requirement constraints for level flight and side constraints on the planform parameters of the wing using the IMSL subroutine NCONG, which uses successive quadratic programming.

Issac, Jason Cherian↗
NASA NTRS2001

Model-based parameter estimation using cardiovascular response to orthostatic stress

This paper presents a cardiovascular model that is capable of simulating the short-term (< or approximately equal to 3 min) transient hemodynamic response to gravitational stress and a gradient-based optimization method that allows for the automated estimation of model parameters from simulated or experimental data. We perform a sensitivity analysis of the transient heart rate response to determine which parameters of the model impact the heart rate dynamics significantly. We subsequently include only those parameters in the estimation routine that impact the transient heart rate dynamics substantially. We apply the estimation algorithm to both simulated and real data and showed that restriction to the 20 most important parameters does not impair our ability to match the data.

Non-NASA Center↗
NASA NTRS2005

A Quasi-3-D Theory for Impedance Eduction in Uniform Grazing Flow

A 2-D impedance eduction methodology is extended to quasi-3-D sound fields in uniform or shearing mean flow. We introduce a nonlocal, nonreflecting boundary condition to terminate the duct and then educe the impedance by minimizing an objective function. The introduction of a parallel, sparse, equation solver significantly reduces the wall clock time for educing the impedance when compared to that of the sequential band solver used in the 2-D methodology. The accuracy, efficiency, and robustness of the methodology is demonstrated using two examples. In the first example, we show that the method reproduces the known impedance of a ceramic tubular test liner. In the second example, we illustrate that the approach educes the impedance of a four-segment liner where the first, second, and fourth segments consist of a perforated face sheet bonded to honeycomb, and the third segment is a cut from the ceramic tubular test liner. The ability of the method to educe the impedances of multisegmented liners has the potential to significantly reduce the amount of time and cost required to determine the impedance of several uniform liners by allowing them to be placed in series in the test section and to educe the impedance of each segment using a single numerical experiment. Finally, we probe the objective function in great detail and show that it contains a single minimum. Thus, our objective function is ideal for use with local, inexpensive, gradient-based optimizers.

Watson, W. R.↗