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At least 343 records · Page 19

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NASA NTRS2009

Regression Model Optimization for the Analysis of Experimental Data

A candidate math model search algorithm was developed at Ames Research Center that determines a recommended math model for the multivariate regression analysis of experimental data. The search algorithm is applicable to classical regression analysis problems as well as wind tunnel strain gage balance calibration analysis applications. The algorithm compares the predictive capability of different regression models using the standard deviation of the PRESS residuals of the responses as a search metric. This search metric is minimized during the search. Singular value decomposition is used during the search to reject math models that lead to a singular solution of the regression analysis problem. Two threshold dependent constraints are also applied. The first constraint rejects math models with insignificant terms. The second constraint rejects math models with near-linear dependencies between terms. The math term hierarchy rule may also be applied as an optional constraint during or after the candidate math model search. The final term selection of the recommended math model depends on the regressor and response values of the data set, the user s function class combination choice, the user s constraint selections, and the result of the search metric minimization. A frequently used regression analysis example from the literature is used to illustrate the application of the search algorithm to experimental data.

Ulbrich, N.↗

DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗

DOE OSTI2025

Benders Decomposition Using Graph Modeling and Multi-Parametric Programming

Benders decomposition is a widely used method for solving large and structured optimization problems, but its performance is affected by the repeated solution of subproblems. We propose a flexible and modular algorithmic framework for accelerating Benders decomposition. Specifically, we express the problem structure by using a graph-theoretic modeling abstraction in which nodes represent optimization subproblems and edges represent connectivity between subproblems. A key innovation of our approach is that we embed multiparametric programming (mp) surrogates for node subproblems, which maps the exact analytical map of the subproblem solution space. The use of mp surrogates allows us to replace subproblem solves with fast look-ups and function evaluations for primal and dual variables during the iterative Benders process. We formally show the equivalence between classical Benders cuts and those derived from the mp solution. We implement our framework in the open-source PlasmoBenders.jl software package. To demonstrate the capabilities of the proposed framework, we apply it to a two-stage stochastic programming problem, which aims to make optimal capacity expansion decisions under market uncertainty. We evaluate both single-cut and multicut variants of Benders decomposition and show that the use of mp surrogates achieves substantial speedups in subproblem solve time, while preserving the convergence guarantees of Benders decomposition. We highlight advantages in solution analysis and interpretability that is enabled by mp critical region tracking; specifically, we show that these reveal how decisions evolve geometrically across the Benders search. Our results aim to demonstrate that combining surrogate modeling with graph modeling offers a promising and extensible foundation for structure-exploiting decomposition. In addition, by decomposing the problem into more tractable subproblems, the proposed approach also aims to overcome scalability issues of mp. Finally, the use of mp surrogates provides a unifying and modular optimization framework that enables the representation of heterogeneous node subproblems as modeling objects with a homogeneous structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Fully quantum algorithm for mesoscale fluid simulations with application to partial differential equations

Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based mesoscale numerical methods can be executed as efficient quantum algorithms due to their statistical features. This approach revises a quantum algorithm for lattice gas automata to reduce classical computations and state preparation at every time step. For this, the algorithm approximates the qubit relative phases and subtracts them at the end of each time step. Phases are evaluated using the iterative phase estimation algorithm and subtracted using single-qubit rotation phase gates. Further, this method optimizes the quantum resource required and makes it more appropriate for near-term quantum hardware. We also demonstrate how the checkerboard deficiency that the D1Q2 scheme presents can be resolved using the D1Q3 scheme. The algorithm is validated by simulating two canonical partial differential equations: the diffusion and Burgers' equations on different quantum simulators. We find good agreement between quantum simulations and classical solutions for the presented algorithm.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2020

Amino Acid Encoding for Deep Learning Applications

Background: The number of applications of deep learning algorithms in bioinformatics is increasing as they usually achieve superior performance over classical approaches, especially, when bigger training datasets are available. In deep learning applications, discrete data, e.g. words or n-grams in language, or amino acids or nucleotides in bioinformatics, are generally represented as a continuous vector through an embedding matrix. Recently, learning this embedding matrix directly from the data as part of the continuous iteration of the model to optimize the target prediction – a process called ‘end-to-end learning’ – has led to state-of-the-art results in many fields. Although usage of embeddings is well described in the bioinformatics literature, the potential of end-to-end learning for single amino acids, as compared to more classical manually-curated encoding strategies, has not been systematically addressed. To this end, we compared classical encoding matrices, namely one-hot, VHSE8 and BLOSUM62, to end-to-end learning of amino acid embeddings for two different prediction tasks using three widely used architectures, namely recurrent neural networks (RNN), convolutional neural networks (CNN), and the hybrid CNN-RNN. Results: By using different deep learning architectures, we show that end-to-end learning is on par with classical encodings for embeddings of the same dimension even when limited training data is available, and might allow for a reduction in the embedding dimension without performance loss, which is critical when deploying the models to devices with limited computational capacities. We found that the embedding dimension is a major factor in controlling the model performance. Surprisingly, we observed that deep learning models are capable of learning from random vectors of appropriate dimension. Conclusion: Our study shows that end-to-end learning is a flexible and powerful method for amino acid encoding. Further, due to the flexibility of deep learning systems, amino acid encoding schemes should be benchmarked against random vectors of the same dimension to disentangle the information content provided by the encoding scheme from the distinguishability effect provided by the scheme.

Deep-learning↗

NASA NTRS2015

Design of Off-Axis PIAACMC Mirrors

The Phase-Induced Amplitude Apodization Complex Mask Coronagraph (PIAACMC) provides an efficient way to control diffraction propagation effects caused by the central obstruction/segmented mirrors of the telescope. PIAACMC can be optimized in a way that takes into account both chromatic diffraction effects caused by the telescope obstructed aperture and tip/tilt sensitivity of the coronagraph. As a result, unlike classic PIAA, the PIAACMC mirror shapes are often slightly asymmetric even for an on-axis configuration and require more care in calculating off-axis shapes when an off-axis configuration is preferred. A method to design off-axis PIAA mirror shapes given an on-axis mirror design is presented. The algorithm is based on geometrical ray tracing and is able to calculate off-axis PIAA mirror shapes for an arbitrary geometry of the input and output beams. The method is demonstrated using the third generation PIAACMC design for WFIRST-AFTA (Wide Field Infrared Survey Telescope-Astrophysics Focused Telescope Assets) telescope. Geometrical optics design issues related to the off-axis diffraction propagation effects are also discussed.

Exoplanets↗

DOE OSTI2025

Lie-algebraic classical simulations for quantum computing

The classical simulation of quantum dynamics plays an important role in our understanding of quantum complexity and in the development of quantum technologies. Efficient techniques such as those based on the Gottesman-Knill theorem for Clifford circuits, tensor networks for low entanglement-generating circuits, or Wick's theorem for fermionic Gaussian states have become central tools in quantum computing. In this work, we contribute to this body of knowledge by presenting a framework for classical simulations, dubbed “𝔤-sim”, which is based on the underlying Lie algebraic structure of the dynamical process. When the dimension of the algebra grows at most polynomially in the system size, there exist observables for which the simulation is efficient. Indeed, we show that 𝔤-sim enables new regimes for classical simulations, is able to deal with certain forms of noise in the evolution, as well as can be used to tackle several paradigmatic variational and nonvariational quantum computing tasks. For the former, we perform Lie-algebraic simulations to train and optimize parametrized quantum circuits (thus effectively showing that some variational models can be dequantized), design enhanced parameter initialization strategies, solve tasks of quantum circuit synthesis, and train a quantum-phase classifier. For the latter, we report large-scale noiseless and noisy simulations on benchmark problems. By comparing the limitations of 𝔤-sim and certain Wick's theorem-based simulations, we find that the two methods become inefficient for different types of states or observables, hinting at the existence of distinct, nonequivalent resources for classical simulation.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Efficient Global Optimization with Gradient Finish for Design Under Uncertainty

The Efficient Global Optimization (EGO) algorithm is extended to include a gradient-descent-based finish upon reaching a threshold value of the expected improvement function. Emphasis is placed on efficient evaluation of local gradients using Kriging models during the gradient-based finish to enable application to design under uncertainty (DUU) problems. The modified algorithm is applied to both the well-known Rosenbrock function and a more challenging hypersonic inlet design under uncertainty problem. Results demonstrate improvement in locating the global optimum compared to the classical implementation of EGO, as well as a reduced number of true function evaluations compared to pure gradient-based algorithms. For the Rosenbrock function, a global optimum is returned using an average of 12% fewer function calls than a gradient-based optimizer with comparable tolerances. For the design under uncertainty problem, a global optimum is found using an average of 75% fewer function calls than a gradient-based optimizer. Global Pareto fronts of multiobjective DUU problems are obtained at little additional cost after a single optimization is complete.

Optimization↗

NASA NTRS1986

A study of aircraft cruise

The long range aircraft cruise problem is analyzed using a model intermediate in complexity between energy model and point mass model. It is shown that this formulation imbeds the classical steady state cruise as the central member along with several other oscillatory extremals. The oscillatory cruise trajectories are shown to exist if the Hessian of the function QD/VT with respect to altitude and airspeed is positive definite. An expression for predicting the frequency of oscillation is developed. Qualitative effects of increasing the vehicle thrust and improving the L/D are discussed. Numerical results for two fighter aircraft and a transport aircraft are given. While oscillatory cruise mode exists for the two fighter aircraft, steady state cruise at full throttle is found to be optimal for the transport aircraft. A second variation analysis to bring out the reason for fuel savings is developed. It is shown that whenever the Hessian of the function QD/VT is positive definite, the second variation will be zero along the classical steady state cruise arc, indicating that a neighboring extremal is competitive. Comparisons with the previous point mass and energy modeled results are given.

Menon, P. K. A.↗

DOE OSTI2026

Quantum entanglement distribution coexisting with high-rate, broadband classical optical communications over a real-world fiber connecting remote, synchronized nodes

Compatibility with existing classical network infrastructure offers a scalable path towards deploying large-scale quantum networks. Here, we demonstrate O-band polarization-encoded quantum entanglement distribution over an installed 24.4-km fiber while coexisting with a state-of-the-art fully loaded C-band classical communications line system and a picosecond-level precision L-band synchronization signal. The classical system carries two 800-Gbps channels while the remainder of the C-band is filled with amplified spontaneous emission, as is standard for such state-of-the-art communications systems. We examine the spontaneous Raman scattering spectrum generated from this broadband C-band light and offer insights into wavelength allocation for O-band quantum channels. Optimal wavelength selection and narrow filtering enable well-preserved Bell state fidelity when coexisting with 21.4-dBm aggregate launch power across the C-band suitable for 36-Tbps transmission. To the best of our knowledge, this is the first implementation of entanglement-based quantum communications between two remote nodes coexisting with independent classical communications traffic. We demonstrate coexistence of quantum entanglement with ultra-high power levels and record classical bandwidth, offering promise for real-world entanglement-based networking integrated within high-capacity communications infrastructure.

Talcott, Gina M. [Northwestern U.] (ORCID:00000002↗

DOE OSTI2025

Certifying almost all quantum states with few single-qubit measurements

Certifying that an n -qubit state synthesized in the laboratory is close to a given target state is a fundamental task in quantum information science. However, existing rigorous protocols applicable to general target states have potentially prohibitive resource requirements in the form of either deep quantum circuits or exponentially many single-qubit measurements. Here we prove that almost all n -qubit target states, including those with exponential circuit complexity, can be certified from only O ( n 2 ) single-qubit measurements. Given access to the target state’s amplitudes, our protocol requires only O ( n 3 ) classical computation. This result is established by a technique that relates certification to the mixing time of a random walk. Our protocol has applications for benchmarking quantum systems, for optimizing quantum circuits to generate a desired target state and for learning and verifying neural networks, tensor networks and various other representations of quantum states using only single-qubit measurements. We show that such verified representations can be used to efficiently predict highly non-local properties of a synthesized state that would otherwise require an exponential number of measurements on the state. We demonstrate these applications in numerical experiments with up to 120 qubits and observe an advantage over existing methods such as cross-entropy benchmarking.

information theory and computation↗

DOE OSTI2025

Intermediate-temperature topological Uhlmann phase on IBM quantum computers

A spin-1 system can exhibit an intermediate-temperature topological regime with a quantized Uhlmann phase sandwiched by topologically trivial low- and high-temperature regimes. We present a quantum circuit consisting of system and ancilla qubits plus a probe qubit which prepares an initial state corresponding to the purified state of a spin-1 system at finite temperature, evolves the system according to the Uhlmann process, and measures the Uhlmann phase via expectation values of the probe qubit. Although classical simulations suggest the quantized Uhlmann phase is observable on International Business Machines (IBM’s) noisy intermediate-scale quantum (NISQ) computers, an implementation of the circuit without any optimization exceeds the gate count for the error budget and results in unresolved signals. Through a series of optimization with Qiskit and BQSKit, the gate count can be substantially reduced, making the jumps of the Uhlmann phase more visible. A recent hardware upgrade of IBM quantum computers further improves the signals and leads to a clearer demonstration of interesting finite-temperature topological phenomena on NISQ hardware.

Mastandrea, Christopher [Univ. of California, Merc↗

NASA NTRS2011

Preliminary Development of an Object-Oriented Optimization Tool

The National Aeronautics and Space Administration Dryden Flight Research Center has developed a FORTRAN-based object-oriented optimization (O3) tool that leverages existing tools and practices and allows easy integration and adoption of new state-of-the-art software. The object-oriented framework can integrate the analysis codes for multiple disciplines, as opposed to relying on one code to perform analysis for all disciplines. Optimization can thus take place within each discipline module, or in a loop between the central executive module and the discipline modules, or both. Six sample optimization problems are presented. The first four sample problems are based on simple mathematical equations; the fifth and sixth problems consider a three-bar truss, which is a classical example in structural synthesis. Instructions for preparing input data for the O3 tool are presented.

Pak, Chan-gi↗

NASA NTRS1991

Optimal processor assignment for pipeline computations

The availability of large scale multitasked parallel architectures introduces the following processor assignment problem for pipelined computations. Given a set of tasks and their precedence constraints, along with their experimentally determined individual responses times for different processor sizes, find an assignment of processor to tasks. Two objectives are of interest: minimal response given a throughput requirement, and maximal throughput given a response time requirement. These assignment problems differ considerably from the classical mapping problem in which several tasks share a processor; instead, it is assumed that a large number of processors are to be assigned to a relatively small number of tasks. Efficient assignment algorithms were developed for different classes of task structures. For a p processor system and a series parallel precedence graph with n constituent tasks, an O(np2) algorithm is provided that finds the optimal assignment for the response time optimization problem; it was found that the assignment optimizing the constrained throughput in O(np2log p) time. Special cases of linear, independent, and tree graphs are also considered.

Nicol, David M.↗

NASA NTRS1989

Optimum single modal and bimodal buckling design of symmetric laminates

Variational calculus is used to determine the design that maximizes the resistance of classical symmetric laminates against buckling. The orientations of the constituent orthotropic laminae with respect to the principal axes of the laminate are the design variables. It is shown that the optimal design may not be a point of analyticity of the buckling load. Local analytic extrema are obtained from the design derivatives of the buckling load. Nonanalytic extrema occur whenever the buckling load is a repeated eigenvalue. A novel approach, using a directional design derivative, is employed to determine nonanalytic extrema. Specific examples are presented for biaxial buckling for several different boundary conditions.

Qian, B.↗

NASA NTRS1991

Characterization of frequency standard instability by estimation of their covariance matrix

The popular 3-cornered hat method used for evaluating the noise contributions of individual frequency standards is revisited. This method is used in several cases, but sometimes the results are not consistent because one or more estimated clock variances turn out to be negative. Different causes of this unacceptable result have been conjectured: among them one regards the hypothesis of uncorrelated clocks, essential in this method. Since recently realistic cases of correlation between clocks, mainly due to the environmental conditions, have been observed, this paper proposes an entirely revisited version of the 3-cornered hat method which permits to evaluate the individual variances and also the possible covariances between clocks, by relaxing the hypothesis of uncorrelation. The uncertainty and the lack of contemporaneity of the measurement series are assumed to be negligible. The lack of the uncorrelation hypothesis calls for a more general mathematical model leading to an underdetermined linear system. The estimates of the (co)variances of the measurement series us well us those of the individual clocks are introduced by means of the scalar product of the related time series and arranged in the respective covariance matrices S and R. Since covariance matrix is positive definite by definition, the problem consists in estimating the unknown R, subject to the constraint of positive definiteness, from the known S. Unfortunately, this constraint is not sufficient to estimate R. Therefore a suitable optimization criterion is proposed, which assures the positive definiteness of R and, at the same time, minimizes the global correlation among clocks. Examples of frequency instability measurements processed by the "classical" 3-cornered hat method and the here-revisited method are presented showing that the solutions are identical only when the uncorrelation hypothesis doesn't violate the positive definiteness of R.

PatriziaTravella↗

DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Biased degenerate ground-state sampling of small Ising models with converged quantum approximate optimization algorithm

The quantum alternating operator ansatz, a generalization of the quantum approximate optimization algorithm (QAOA), is a quantum algorithm used for approximately solving combinatorial optimization problems. QAOA typically uses the transverse field mixer as the driving Hamiltonian. One of the interesting properties of the transverse field driving Hamiltonian is that it results in nonuniform sampling of degenerate ground states of optimization problems. In this study, we numerically examine the fair sampling properties of the transverse field mixer QAOA, and Grover mixer QAOA (GM-QAOA), which provides theoretical guarantees of fair sampling of degenerate optimal solutions, up to a large enough p such that the mean expectation value converges to an optimal approximation ratio of 1. This comparison is performed with high-quality heuristically computed, but not necessarily optimal, QAOA angles, which give strictly monotonically improving solution quality as p increases. These angles are computed using the Julia based numerical simulation software JuliQAOA. Fair sampling of degenerate ground states is quantified using the Shannon entropy of the ground-state amplitudes distribution. The fair sampling properties are reported on several quantum signature Hamiltonians from previous quantum annealing fair sampling studies. Small random fully connected spin glasses are shown, which exhibit exponential suppression of some degenerate ground states with transverse field mixer QAOA. The transverse field mixer QAOA simulations show that some problem instances clearly saturate the Shannon entropy of 0 with a maximally biased distribution that occurs when the learning converges to an approximation ratio of 1 while other problem instances never deviate from a maximum Shannon entropy (uniform distribution) at any p step. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗