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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Study of genetic direct search algorithms for function optimization

The results are presented of a study to determine the performance of genetic direct search algorithms in solving function optimization problems arising in the optimal and adaptive control areas. The findings indicate that: (1) genetic algorithms can outperform standard algorithms in multimodal and/or noisy optimization situations, but suffer from lack of gradient exploitation facilities when gradient information can be utilized to guide the search. (2) For large populations, or low dimensional function spaces, mutation is a sufficient operator. However for small populations or high dimensional functions, crossover applied in about equal frequency with mutation is an optimum combination. (3) Complexity, in terms of storage space and running time, is significantly increased when population size is increased or the inversion operator, or the second level adaptation routine is added to the basic structure.

Zeigler, B. P.↗
NASA NTRSDate not supplied

A Multilevel Approach For SolvingLarge-Scale QUBO Problems With Noisy Hybrid Quantum Approximate Optimization

Quantum approximate optimization is one ofthe promising candidates for useful quantum computation,particularly in the context of finding approximate solutionsto Quadratic Unconstrained Binary Optimization (QUBO)problems. However, the existing quantum processing units(QPUs) are of relatively small size, and canonical mappingsof QUBO via the Ising model require one qubit per vari-able, rendering direct large-scale optimization infeasible.In classical optimization, a general strategy for addressingmany large-scale problems is via multilevel/multigrid meth-ods, where the large target problem is iteratively coarsenedand the global solution is constructed from multiple small-scale optimization runs. In this work, we experimentallytest how existing QPUs perform when used as a sub-solverwithin such a multilevel strategy. To this aim, we com-bine and extend (via additional classical processing steps)the recently proposed Noise-Directed Adaptive Remapping(NDAR) and Quantum Relax&Round (QRR) algorithms.We first demonstrate the effectiveness of our heuristicextensions on Rigetti’s superconducting transmon deviceAnkaa-2. We find approximate solutions to10instances offully connected82-qubit Sherrington-Kirkpatrick graphswith random integer-valued coefficients obtaining normal-ized approximation ratios (ARs) in the range∼0.98−1.0,and the same class with real-valued coefficients (ARs∼0.94−1.0). Then, we implement the extended NDAR andQRR algorithms as subsolvers in the multilevel algorithmfor6large-scale graphs with at most∼27,000variables.In practice, the QPU (with classical post-processing steps)is used to find approximate solutions to dozens of at most82-qubit problems, which are iteratively used to constructthe global solution. We observe that quantum optimizationresults are competitive in terms of the quality of solutionswhen compared to classical heuristics used as subsolverswithin the multilevel approach.Reproducibility: source code and data are available at[TBA upon acceptance]

quantum computing↗
DOE OSTI2024

Practical and Optimal Sequential Bayesian Experimental Design for Complex Systems Incorporating Human Experimenter Preferences (Final Scientific/Technical Report)

Experiments are indispensable for developing models of complex systems. Carefully designed experiments can provide substantial savings for these expensive data-acquisition opportunities. However, designs based on heuristics are often suboptimal for systems with multiphysics, nonlinear dynamics, and uncertain and noisy environments. Optimal experimental design, while leveraging predictive models, seeks to systematically quantify and maximize the value of experiments. In this project, we focused on the design of multiple experiments, where current approaches are largely suboptimal: batch-design does not adapt to new data acquired during the experiment campaign (no feedback), and greedy/myopic design ignores future dynamics and consequences (no lookahead). We developed the mathematical framework and computational methods for sequential optimal experimental design (sOED) for complex systems. We enabled tractable model-based sOED in a rigorous manner through novel algorithms based on reinforcement learning, and investigated the effects of human experimenters on the design process. Our methods are fully Bayesian, able to quantify and update uncertainty in a principled manner. The traits aimed by our approach—mathematical rigor and optimality, human effects and uncertainty quantification, computational practicality—are crucial for elevating the standards of artificial intelligence (AI) to support decision-making in scientific domains, and contribute toward trust and realistic adoption of AI in experimental design practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Reliable and Efficient Machine Learning (Final Technical Report)

Modern scientific experiments generate massive amounts of data at a pace much faster than humans can manually analyze. While machine learning has revolutionized commercial data analysis (such as recommending movies or recognizing faces), applying these tools to complex scientific discovery is challenging because scientific answers must be precise, interpretable, and adhere to physical laws. The research under this project aims to develop new mathematical tools and computer algorithms specifically designed for scientific applications. Major progress has been made in automatically cleaning and deconstructing messy experimental data, analyzing the visual information of physical phenomena, determining the underlying physical variables, and providing rig orous mathematical analysis of interesting algorithms and concepts widely used in machine learning. This project addressed the critical gap between our ability to generate massive scientific data and our ability to extract interpretable information from it. We established mathematical foundations for Scientific Machine Learning (SciML) aimed at effective data analytics and automated discovery. Our work focused on three core objectives: (1) developing reliable feature extraction methods for dynamic high-dimensional data, (2) establishing mathematical foundations for discovering dynamics via neural networks, and (3) creating rigorous optimization techniques for these models. Key outcomes come from two fronts. On the practical side, they include the development of algorithms that significantly enhance the extraction of signals from field data, as well as the capability to handle situations that exhibit smooth variations or physical stretching due to temperature changes. They also include the creation of an automated framework for discovering fundamental state variables from raw experimental data, demonstrating the ability to identify intrinsic physical dimensions without prior knowledge of the governing laws. On the theoretical front, the research results in theoretical advances in Optimal Transport, a widely used notion in SciML, specifically regarding functions with fixed-size nodal sets, provide sharp bounds relevant to uncertainty quantification. Meanwhile, the outcomes also include the establishment of convergence theories for nonlocal gradient descent methods, enabling robust optimization with noisy data in high-dimensional settings commonly encountered in scientific modeling. The project also helps creating opportunities to train the next generation of researchers, equipping them with the necessary technical skills for today’s workplace and preparing them for future advances.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Optimal block cosine transform image coding for noisy channels

The two dimensional block transform coding scheme based on the discrete cosine transform was studied extensively for image coding applications. While this scheme has proven to be efficient in the absence of channel errors, its performance degrades rapidly over noisy channels. A method is presented for the joint source channel coding optimization of a scheme based on the 2-D block cosine transform when the output of the encoder is to be transmitted via a memoryless design of the quantizers used for encoding the transform coefficients. This algorithm produces a set of locally optimum quantizers and the corresponding binary code assignment for the assumed transform coefficient statistics. To determine the optimum bit assignment among the transform coefficients, an algorithm was used based on the steepest descent method, which under certain convexity conditions on the performance of the channel optimized quantizers, yields the optimal bit allocation. Comprehensive simulation results for the performance of this locally optimum system over noisy channels were obtained and appropriate comparisons against a reference system designed for no channel error were rendered.

Vaishampayan, V.↗
NASA NTRS2004

Reducing Errors by Use of Redundancy in Gravity Measurements

A methodology for improving gravity-gradient measurement data exploits the constraints imposed upon the components of the gravity-gradient tensor by the conditions of integrability needed for reconstruction of the gravitational potential. These constraints are derived from the basic equation for the gravitational potential and from mathematical identities that apply to the gravitational potential and its partial derivatives with respect to spatial coordinates. Consider the gravitational potential in a Cartesian coordinate system {x1,x2,x3}. If one measures all the components of the gravity-gradient tensor at all points of interest within a region of space in which one seeks to characterize the gravitational field, one obtains redundant information. One could utilize the constraints to select a minimum (that is, nonredundant) set of measurements from which the gravitational potential could be reconstructed. Alternatively, one could exploit the redundancy to reduce errors from noisy measurements. A convenient example is that of the selection of a minimum set of measurements to characterize the gravitational field at n3 points (where n is an integer) in a cube. Without the benefit of such a selection, it would be necessary to make 9n3 measurements because the gravitygradient tensor has 9 components at each point. The problem of utilizing the redundancy to reduce errors in noisy measurements is an optimization problem: Given a set of noisy values of the components of the gravity-gradient tensor at the measurement points, one seeks a set of corrected values - a set that is optimum in that it minimizes some measure of error (e.g., the sum of squares of the differences between the corrected and noisy measurement values) while taking account of the fact that the constraints must apply to the exact values. The problem as thus posed leads to a vector equation that can be solved to obtain the corrected values.

Kulikov, Igor↗
DOE OSTI2024

Variational quantum state preparation for quantum-enhanced metrology in noisy systems

Here, we investigate optimized quantum state preparation for quantum metrology applications in noisy environments. Using the QFI-OPT package, we simulate a low-depth variational quantum circuit (VQC) composed of a sequence of global rotations and entangling operations applied to a chain of qubits that are subject to dephasing noise. The parameters controlling the VQC are numerically optimized to maximize the quantum Fisher information, which characterizes the ultimate metrological sensitivity of a quantum state with respect to a global rotation. We find that, regardless of the details of the entangling operation implemented in the VQC, the optimal quantum states can be broadly classified into a trio of qualitative regimes, i.e., catlike, squeezed like, and product states, associated with different dephasing rates. Our findings are relevant for designing optimal state-preparation strategies for next-generation quantum sensors exploiting entanglement, such as time and frequency standards and magnetometers, aimed at achieving state-of-the-art performance in the presence of noise and decoherence.

quantum Fisher information↗
NASA NTRS1990

Optimal block cosine transform image coding for noisy channels

The two dimensional block transform coding scheme based on the discrete cosine transform was studied extensively for image coding applications. While this scheme has proven to be efficient in the absence of channel errors, its performance degrades rapidly over noisy channels. A method is presented for the joint source channel coding optimiaation of a scheme based on the 2-D block cosine transorm when the output of the encoder is to be transmitted via a memoryless design of the quantizers used for encoding the transform coefficients. This algorithm produces a set of locally optimum quantizers and the corresponding binary code assignment for the assumed transform coefficient statistics. To determine the optimum bit assignment among the transform coefficients, an algorithm was used based on the steepest descent method, which under certain convexity conditions on the performance of the channel optimized quantizers, yields the optimal bit allocation. Comprehensive simulation results for the performance of this locally optimum system over noise channels were obtained and appropriate comparisons against a reference system designed for no channel error were rendered.

Vaishampayan, Vinay A.↗
DOE OSTI2025

Quantum Approximate Optimization Algorithm on Different Qubit Systems

Solving optimization problems is critical across many research domains, but the high dimensionality of parameter spaces often poses significant challenges. The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising approach for accelerating optimization in the Noisy Intermediate-Scale Quantum (NISQ) era by leveraging both classical and quantum computational resources. However, its performance can vary depending on the underlying quantum hardware architecture. In this work, we evaluate the performance of QAOA on different quantum hardware platforms, specifically, superconducting transmon qubits and trapped-ion qubits, targetting real-world optimization problems formulated as fully connected Quadratic Unconstrained Binary Optimization (QUBO) instances. We evaluate both the solution quality and time-to-solution using dense QUBO matrices. Furthermore, we show that large-scale problems, such as a 100-bit QUBO instance, can be effectively tackled by integrating quantum computing with high-performance computing (HPC) resources. This study provides practical insights into the strengths and limitations of different qubit technologies and advances the application of quantum computing in solving real-world optimization problems.

Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗
NASA NTRS1998

Data Mining and Optimization Tools for Developing Engine Parameters Tools

This project was awarded for understanding the problem and developing a plan for Data Mining tools for use in designing and implementing an Engine Condition Monitoring System. From the total budget of $5,000, Tricia and I studied the problem domain for developing ail Engine Condition Monitoring system using the sparse and non-standardized datasets to be available through a consortium at NASA Lewis Research Center. We visited NASA three times to discuss additional issues related to dataset which was not made available to us. We discussed and developed a general framework of data mining and optimization tools to extract useful information from sparse and non-standard datasets. These discussions lead to the training of Tricia Erhardt to develop Genetic Algorithm based search programs which were written in C++ and used to demonstrate the capability of GA algorithm in searching an optimal solution in noisy datasets. From the study and discussion with NASA LERC personnel, we then prepared a proposal, which is being submitted to NASA for future work for the development of data mining algorithms for engine conditional monitoring. The proposed set of algorithm uses wavelet processing for creating multi-resolution pyramid of the data for GA based multi-resolution optimal search. Wavelet processing is proposed to create a coarse resolution representation of data providing two advantages in GA based search: 1. We will have less data to begin with to make search sub-spaces. 2. It will have robustness against the noise because at every level of wavelet based decomposition, we will be decomposing the signal into low pass and high pass filters.

Dhawan, Atam P.↗
NASA NTRS1998

Data Mining and Optimization Tools for Developing Engine Parameters Tools

This project was awarded for understanding the problem and developing a plan for Data Mining tools for use in designing and implementing an Engine Condition Monitoring System. Tricia Erhardt and I studied the problem domain for developing an Engine Condition Monitoring system using the sparse and non-standardized datasets to be available through a consortium at NASA Lewis Research Center. We visited NASA three times to discuss additional issues related to dataset which was not made available to us. We discussed and developed a general framework of data mining and optimization tools to extract useful information from sparse and non-standard datasets. These discussions lead to the training of Tricia Erhardt to develop Genetic Algorithm based search programs which were written in C++ and used to demonstrate the capability of GA algorithm in searching an optimal solution in noisy, datasets. From the study and discussion with NASA LeRC personnel, we then prepared a proposal, which is being submitted to NASA for future work for the development of data mining algorithms for engine conditional monitoring. The proposed set of algorithm uses wavelet processing for creating multi-resolution pyramid of tile data for GA based multi-resolution optimal search.

Dhawan, Atam P.↗
DOE OSTI2025

Simulations of Quantum Approximate Optimization Algorithm on HPC-QC Integrated Systems

The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising tool for accelerating optimization processes in the Noisy Intermediate-Scale Quantum (NISQ) era. Compared to classical methods, QAOA efficiently solves optimization problems, often formulated as Quadratic Unconstrained Binary Optimization (QUBO) problems. Classical quantum simulators are crucial for evaluating quantum algorithms due to limited quantum resources. However, QAOA's performance can vary with different simulation methods. This study analyzes QAOA's performance using various quantum simulators (e.g., density _matrix, statevector, and matrix_product_state) and demonstrates the benefits of HPC-QC integrated systems in solving QUBO problems on an active learning workflow. By simulating QAOA on dense, large-matrix QUBO problems, we evaluate accuracy and problem-solving time. We also assess QAOA's performance on local computers and HPC-QC inte-grated systems, using Oak Ridge Leadership Computing Facility (OLCF)'s Frontier supercomputer with local Qiskit Aer and remote IBM Quantum simulators.

Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗
DOE OSTI2024

A Novel Noise-Aware Classical Optimizer for Variational Quantum Algorithms

A key component of variational quantum algorithms (VQAs) is the choice of classical optimizer employed to update the parameterization of an ansatz. It is well recognized that quantum algorithms will, for the foreseeable future, necessarily be run on noisy devices with limited fidelities. Thus, the evaluation of an objective function (e.g., the guiding function in the quantum approximate optimization algorithm (QAOA) or the expectation of the electronic Hamiltonian in variational quantum eigensolver (VQE)) required by a classical optimizer is subject not only to stochastic error from estimating an expected value but also to error resulting from intermittent hardware noise. Model-based derivative-free optimization methods have emerged as popular choices of a classical optimizer in the noisy VQA setting, based on empirical studies. However, these optimization methods were not explicitly designed with the consideration of noise. In this work we adapt recent developments from the “noise-aware numerical optimization” literature to these commonly used derivative-free model-based methods. We introduce the key defining characteristics of these novel noise-aware derivative-free model-based methods that separate them from standard model-based methods. In conclusion, we study an implementation of such noise-aware derivative-free model-based methods and compare its performance on demonstrative VQA simulations to classical solvers packaged in scikit-quant.

classical optimizers↗
NASA NTRS2004

Using High Resolution Design Spaces for Aerodynamic Shape Optimization Under Uncertainty

This paper explains why high resolution design spaces encourage traditional airfoil optimization algorithms to generate noisy shape modifications, which lead to inaccurate linear predictions of aerodynamic coefficients and potential failure of descent methods. By using auxiliary drag constraints for a simultaneous drag reduction at all design points and the least shape distortion to achieve the targeted drag reduction, an improved algorithm generates relatively smooth optimal airfoils with no severe off-design performance degradation over a range of flight conditions, in high resolution design spaces parameterized by cubic B-spline functions. Simulation results using FUN2D in Euler flows are included to show the capability of the robust aerodynamic shape optimization method over a range of flight conditions.

Li, Wu↗
DOE OSTI2025

Preserving nonlinear constraints in variational flow filtering data assimilation

Data assimilation aims to estimate the states of a dynamical system by optimally combining sparse and noisy observations of the physical system with uncertain forecasts produced by a computational model. The states of many dynamical systems of interest obey nonlinear physical constraints, and the corresponding dynamics is confined to a certain sub-manifold of the state space. Standard data assimilation techniques applied to such systems yield posterior states lying outside the manifold, violating the physical constraints. This work focuses on particle flow filters which use stochastic differential equations to evolve state samples from a prior distribution to samples from an observation-informed posterior distribution. The variational Fokker-Planck (VFP)—a generic particle flow filtering framework—is extended to incorporate non-linear, equality state constraints in the analysis. To this end, two algorithmic approaches that modify the VFP stochastic differential equation are discussed: (i) VFPSTAB, to inexactly preserve constraints with the addition of a stabilizing drift term, and (ii) VFPDAE, to exactly preserve constraints by treating the VFP dynamics as a stochastic differential-algebraic equation (SDAE). Additionally, an implicit-explicit time integrator is developed to evolve the VFPDAE dynamics. The strength of the proposed approach for constraint preservation in data assimilation is demonstrated on three test problems: the double pendulum, Korteweg-de-Vries, and the incompressible Navier-Stokes equations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Accuracy Assessment of Response Surface Approximations for Supersonic Turbine Design

There is a growing trend to employ CFD tools to supply the necessary information for design optimization of fluid dynamics components/systems. Such results are prone to uncertainties due to reasons including discretization. errors, incomplete convergence of computational procedures, and errors associated with physical models such as turbulence closures. Based on this type of information, gradient-based optimization algorithms often suffer from the noisy calculations, which can seriously compromise the outcome. Similar problems arise from the experimental measurements. Global optimization techniques, such as those based on the response surface (RS) concept are becoming popular in part because they can overcome some of these barriers. However, there are also fundamental issues related to such global optimization technique such as RS. For example, in high dimensional design spaces, typically only a small number of function evaluations are available due to computational and experimental costs. On the other hand, complex features of the design variables do not allow one to model the global characteristics of the design space with simple quadratic polynomials. Consequently a main challenge is to reduce the size of the region where we fit the RS, or make it more accurate in the regions where the optimum is likely to reside. Response Surface techniques using either polynomials or and Neural Network (NN) methods offer designers alternatives to conduct design optimization. The RS technique employs statistical and numerical techniques to establish the relationship between design variables and objective/constraint functions, typically using polynomials. In this study, we aim at addressing issues related to the following questions: (1) How to identify outliers associated with a given RS representation and improve the RS model via appropriate treatments? (2) How to focus on selected design data so that RS can give better performance in regions critical to design optimization? (3) How to combine NN and polynomial techniques for improving the accuracy of the RS model?

Papila, Nilay↗