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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hardware-Conscious Optimization of the Quantum Toffoli Gate

While quantum computing holds great potential in combinatorial optimization, electronic structure calculation, and number theory, the current era of quantum computing is limited by noisy hardware. Many quantum compilation approaches can mitigate the effects of imperfect hardware by optimizing quantum circuits for objectives such as critical path length. Few approaches consider quantum circuits in terms of the set of vendor-calibrated operations (i.e., native gates) available on target hardware. This manuscript expands the analytical and numerical approaches for optimizing quantum circuits at this abstraction level. We present a procedure for combining the strengths of analytical native gate-level optimization with numerical optimization. Although we focus on optimizing Toffoli gates on the IBMQ native gate set, the methods presented are generalizable to any gate and superconducting qubit architecture. Our optimized Toffoli gate implementation demonstrates an 18% reduction in infidelity compared with the canonical implementation as benchmarked on IBM Jakarta with quantum process tomography. Assuming the inclusion of multi-qubit cross-resonance (MCR) gates in the IBMQ native gate set, we produce Toffoli implementations with only six multi-qubit gates, a 25% reduction from the canonical eight multi-qubit implementations for linearly connected qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Helical Fins for Concentrated Solar Receivers: Design Optimization and Entropy Analysis

Concentrated solar power (CSP) with thermal energy storage (TES) has the potential to achieve grid parity. This can be realized by operating CSP systems at temperatures above 700 °C with high-efficiency sCO 2 power cycles. However, operating CSP systems at such temperatures poses several challenges, among which the design of solar receivers to accommodate increased thermal loads is critical. To this end, this work explores and optimizes various swirl-inducing internal fin designs for solar receiver tubes. These fin designs not only improve the thermal performance of receiver tubes but also levelize temperature unevenness caused by non-uniform thermal loading. In this work, the geometric parameters of the fin designs are optimized to maximize the Nusselt number with a constraint on the friction factor. This optimization, however, is computationally intensive, requiring hundreds of simulation calls to computational fluid dynamics (CFD) models. Here, to circumvent this problem, surrogate models are used to approximate the simulation outputs needed during the optimization. In addition, this study also examines the fin designs from an entropy generation perspective. To this end, the entropy contributions from thermal and viscous effects are quantitatively compared while varying the operational Reynolds number.

14 SOLAR ENERGY↗
NASA NTRS1988

Optimization of helicopter airframe structures for vibration reduction considerations, formulations and applications

Several key issues involved in the application of formal optimization technique to helicopter airframe structures for vibration reduction are addressed. Considerations which are important in the optimization of real airframe structures are discussed. Considerations necessary to establish relevant set of design variables, constraints and objectives which are appropriate to conceptual, preliminary, detailed design, ground and flight test phases of airframe design are discussed. A methodology is suggested for optimization of airframes in various phases of design. Optimization formulations that are unique to helicopter airframes are described and expressions for vibration related functions are derived. Using a recently developed computer code, the optimization of a Bell AH-1G helicopter airframe is demonstrated.

Murthy, T. Sreekanta↗
DOE OSTI2024

Optimizing High-Throughput Inference on Graph Neural Networks at Shared Computing Facilities with the NVIDIA Triton Inference Server

Abstract With machine learning applications now spanning a variety of computational tasks, multi-user shared computing facilities are devoting a rapidly increasing proportion of their resources to such algorithms. Graph neural networks (GNNs), for example, have provided astounding improvements in extracting complex signatures from data and are now widely used in a variety of applications, such as particle jet classification in high energy physics (HEP). However, GNNs also come with an enormous computational penalty that requires the use of GPUs to maintain reasonable throughput. At shared computing facilities, such as those used by physicists at Fermi National Accelerator Laboratory (Fermilab), methodical resource allocation and high throughput at the many-user scale are key to ensuring that resources are being used as efficiently as possible. These facilities, however, primarily provide CPU-only nodes, which proves detrimental to time-to-insight and computational throughput for workflows that include machine learning inference. In this work, we describe how a shared computing facility can use the NVIDIA Triton Inference Server to optimize its resource allocation and computing structure, recovering high throughput while scaling out to multiple users by massively parallelizing their machine learning inference. To demonstrate the effectiveness of this system in a realistic multi-user environment, we use the Fermilab Elastic Analysis Facility augmented with the Triton Inference Server to provide scalable and high-throughput access to a HEP-specific GNN and report on the outcome.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Optimization Formulations for Storage Devices with Disjoint Operating Modes

Optimizing State of Charge for Storage Resources Storage of generated energy has existed as a contributing resource within the power sector for more than a century in the case of pumped hydro storage. Even though most regional transmission organizations/independent system operators do not currently optimize state of charge (SOC) for storage, the SOC is an essential aspect of the operating characteristics of storage. This paper investigates the impact on computational performance of optimizing storage with explicit representation of SOC. To investigate the model, the paper considers two contexts, stand-alone and large-scale. Analysis of the stand-alone context helps to explain why the combination of features in the storage model results in a difficult problem. Numerical results for large-scale test cases verify that new tighter valid inequalities can improve the computation compared with the standard model in the literature.

Business & Economics↗
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↗
NASA NTRS1981

A programing system for research and applications in structural optimization

The paper describes a computer programming system designed to be used for methodology research as well as applications in structural optimization. The flexibility necessary for such diverse utilizations is achieved by combining, in a modular manner, a state-of-the-art optimization program, a production level structural analysis program, and user supplied and problem dependent interface programs. Standard utility capabilities existing in modern computer operating systems are used to integrate these programs. This approach results in flexibility of the optimization procedure organization and versatility in the formulation of contraints and design variables. Features shown in numerical examples include: (1) variability of structural layout and overall shape geometry, (2) static strength and stiffness constraints, (3) local buckling failure, and (4) vibration constraints. The paper concludes with a review of the further development trends of this programing system.

Sobieszczanski-Sobieski, J.↗
DOE OSTI2021

Resource-Optimized Fermionic Local-Hamiltonian Simulation on a Quantum Computer for Quantum Chemistry

The ability to simulate a fermionic system on a quantum computer is expected to revolutionize chemical engineering, materials design, nuclear physics, to name a few. Thus, optimizing the simulation circuits is of significance in harnessing the power of quantum computers. Here, we address this problem in two aspects. In the fault-tolerant regime, we optimize the R z and T gate counts along with the ancilla qubit counts required, assuming the use of a product-formula algorithm for implementation. We obtain a savings ratio of two in the gate counts and a savings ratio of eleven in the number of ancilla qubits required over the state of the art. In the pre-fault tolerant regime, we optimize the two-qubit gate counts, assuming the use of the variational quantum eigensolver (VQE) approach. Specific to the latter, we present a framework that enables bootstrapping the VQE progression towards the convergence of the ground-state energy of the fermionic system. This framework, based on perturbation theory, is capable of improving the energy estimate at each cycle of the VQE progression, by about a factor of three closer to the known ground-state energy compared to the standard VQE approach in the test-bed, classically-accessible system of the water molecule. The improved energy estimate in turn results in a commensurate level of savings of quantum resources, such as the number of qubits and quantum gates, required to be within a pre-specified tolerance from the known ground-state energy. We also explore a suite of generalized transformations of fermion to qubit operators and show that resource-requirement savings of up to more than 20 % , in small instances, is possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids

Multideterminant Diffusion Monte Carlo (DMC) displays improved accuracy over single determinant DMC. Self-Healing Diffusion Monte Carlo (SHDMC) is a DMC based method that iteratively improves a multideterminant trial wavefunction. Although configuration interaction or complete active space (CAS) methods are very accurate and computationally feasible for many systems, they are not optimal for application to solids. SHDMC is accurate and designed for application to solids, so developing SHDMC based active space selection algorithms is a worthy endeavor. Here, we present and compare active space selection algorithms that are designed for use in conjunction with SHDMC, without relying on external approaches. For benchmarking, we calculated the ground state energy of a small unit cell of graphene and compared the results with a complete basis set extrapolated selected CI and a reference SHDMC trajectory. We found that systematically expanding the active space using an “auto-branching” algorithm optimally balances accuracy with computational practicality. To the best of our knowledge, this is the first work that demonstrates completely self-contained DMC-based active space selection algorithms that do not depend on external methods for determinant selection.

Spanedda, Nicole [ORNL]↗
NASA NTRS1986

Extensions to PIFCGT: Multirate output feedback and optimal disturbance suppression

New control synthesis procedures for digital flight control systems were developed. The theoretical developments are the solution to the problem of optimal disturbance suppression in the presence of windshear. Control synthesis is accomplished using a linear quadratic cost function, the command generator tracker for trajectory following and the proportional-integral-filter control structure for practical implementation. Extensions are made to the optimal output feedback algorithm for computing feedback gains so that the multirate and optimal disturbance control designs are computed and compared for the advanced transport operating system (ATOPS). The performance of the designs is demonstrated by closed-loop poles, frequency domain multiinput sigma and eigenvalue plots and detailed nonlinear 6-DOF aircraft simulations in the terminal area in the presence of windshear.

Broussard, J. R.↗
NASA NTRS2013

Influence of Computational Drop Representation in LES of a Droplet-Laden Mixing Layer

Multiphase turbulent flows are encountered in many practical applications including turbine engines or natural phenomena involving particle dispersion. Numerical computations of multiphase turbulent flows are important because they provide a cheaper alternative to performing experiments during an engine design process or because they can provide predictions of pollutant dispersion, etc. Two-phase flows contain millions and sometimes billions of particles. For flows with volumetrically dilute particle loading, the most accurate method of numerically simulating the flow is based on direct numerical simulation (DNS) of the governing equations in which all scales of the flow including the small scales that are responsible for the overwhelming amount of dissipation are resolved. DNS, however, requires high computational cost and cannot be used in engineering design applications where iterations among several design conditions are necessary. Because of high computational cost, numerical simulations of such flows cannot track all these drops. The objective of this work is to quantify the influence of the number of computational drops and grid spacing on the accuracy of predicted flow statistics, and to possibly identify the minimum number, or, if not possible, the optimal number of computational drops that provide minimal error in flow prediction. For this purpose, several Large Eddy Simulation (LES) of a mixing layer with evaporating drops have been performed by using coarse, medium, and fine grid spacings and computational drops, rather than physical drops. To define computational drops, an integer NR is introduced that represents the ratio of the number of existing physical drops to the desired number of computational drops; for example, if NR=8, this means that a computational drop represents 8 physical drops in the flow field. The desired number of computational drops is determined by the available computational resources; the larger NR is, the less computationally intensive is the simulation. A set of first order and second order flow statistics, and of drop statistics are extracted from LES predictions and are compared to results obtained by filtering a DNS database. First order statistics such as Favre averaged stream-wise velocity, Favre averaged vapor mass fraction, and the drop stream-wise velocity, are predicted accurately independent of the number of computational drops and grid spacing. Second order flow statistics depend both on the number of computational drops and on grid spacing. The scalar variance and turbulent vapor flux are predicted accurately by the fine mesh LES only when NR is less than 32, and by the coarse mesh LES reasonably accurately for all NR values. This is attributed to the fact that when the grid spacing is coarsened, the number of drops in a computational cell must not be significantly lower than that in the DNS.

Bellan, Josette↗
DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Unified, Geometric Framework for Nonequilibrium Protocol Optimization

Controlling thermodynamic cycles to minimize the dissipated heat is a long-standing goal in thermodynamics, and more recently, a central challenge in stochastic thermodynamics for nanoscale systems. Here, we introduce a theoretical and computational framework for optimizing nonequilibrium control protocols that can transform a system between two distributions in a minimally dissipative fashion. These protocols optimally transport a system along paths through the space of probability distributions that minimize the dissipative cost of a transformation. Furthermore, we show that the thermodynamic metric—determined via a linear response approach—can be directly derived from the same objective function that is optimized in the optimal transport problem, thus providing a unified perspective on thermodynamic geometries. As a result, we investigate this unified geometric framework in two model systems and observe that our procedure for optimizing control protocols is robust beyond linear response.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A general-purpose method for Pareto optimal placement of flow rate and concentration sensors in networked systems – With application to wastewater treatment plants

The advent of affordable computing, low-cost sensor hardware, and high-speed and reliable communications have spurred installation of ubiquitous sensors in complex engineered systems. However, ensuring reliable data quality remains a challenge. Exploitation of redundancy among sensor signals can help improving the precision of measured variables, detecting the presence of gross errors, and identifying faulty sensors. The cost of sensor ownership, maintenance efforts in particular, can still be cost-prohibitive however. Maximizing the ability to assess and control data quality while minimizing the cost of ownership thus requires a careful sensor placement. To solve this challenge, in this work we develop a generally applicable method to solve the multi-objective sensor placement problem in systems governed by linear and bilinear balance equations. Importantly, the method computes all Pareto-optimal sensor layouts with conventional computational resources and requires no information about the expected sensor quality.

42 ENGINEERING↗
DOE OSTI2023

Accelerating matrix-centric graph processing on GPUs through bit-level optimizations

Even though it is well known that binary values are common in graph applications (e.g., adjacency matrix), how to leverage the phenomenon for efficiency has not yet been adequately explored. This paper presents a systematic study on how to unlock the potential of the bit-level optimizations of graph computations that involve binary values. It proposes a two-level representation named Bit-Block Compressed Sparse Row (B2SR) and presents a series of optimizations to the graph operations on B2SR by the intrinsics of modern GPUs. It additionally introduces Deep Reinforcement Learning (DRL) as an efficient way to best configure the bit-level optimizations on the fly. Additionally, the DQN-based adaptive tile size selector with dedicated model training can reach 68% prediction accuracy. Evaluations on NVIDIA Pascal and Volta GPUs show that the optimizations bring up to 40× and 6555× for essential GraphBLAS kernels SpMV and SpGEMM, respectively, making GraphBLAS-based BFS accelerate up to 433×, SSSP, PR, and CC up to 35×, and TC up to 52×.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Fundamental differences between optimization code test problems in engineering applications

The purpose here is to suggest that there is at least one fundamental difference between the problems used for testing optimization codes and the problems that engineers often need to solve; in particular, the level of precision that can be practically achieved in the numerical evaluation of the objective function, derivatives, and constraints. This difference affects the performance of optimization codes, as illustrated by two examples. Two classes of optimization problem were defined. Class One functions and constraints can be evaluated to a high precision that depends primarily on the word length of the computer. Class Two functions and/or constraints can only be evaluated to a moderate or a low level of precision for economic or modeling reasons, regardless of the computer word length. Optimization codes have not been adequately tested on Class Two problems. There are very few Class Two test problems in the literature, while there are literally hundreds of Class One test problems. The relative performance of two codes may be markedly different for Class One and Class Two problems. Less sophisticated direct search type codes may be less likely to be confused or to waste many function evaluations on Class Two problems. The analysis accuracy and minimization performance are related in a complex way that probably varies from code to code. On a problem where the analysis precision was varied over a range, the simple Hooke and Jeeves code was more efficient at low precision while the Powell code was more efficient at high precision.

Eason, E. D.↗
NASA NTRS1990

Gamma guidance of trajectories for coplanar, aeroassisted orbital transfer

The optimization and guidance of trajectories for coplaner, aeroassisted orbital transfer (AOT) from high Earth orbit (HEO) to low Earth orbit (LEO) are examined. In particular, HEO can be a geosynchronous Earth orbit (GEO). It is assumed that the initial and final orbits are circular, that the gravitational field is central and is governed by the inverse square law, and that at most three impulses are employed: one at HEO exit, one at atmospheric exit, and one at LEO entry. It is also assumed that, during the atmospheric pass, the trajectory is controlled via the lift coefficient. The presence of upper and lower bounds on the lift coefficient is considered. First, optimal trajectories are computed by minimizing the total velocity impulse (hence, the propellant consumption) required for AOT transfer. The sequential gradient-restoration algorithm (SGRA) is used for optimal control problems. The optimal trajectory is shown to include two branches: a relatively short descending flight branch (branch 1) and a long ascending flight branch (branch 2). Next, attention is focused on guidance trajectories capable of approximating the optimal trajectories in real time, while retaining the essential characteristics of simplicity, ease of implementation, and reliability. For the atmospheric pass, a feedback control scheme is employed and the lift coefficient is adjusted according to a two-stage gamma guidance law. Further improvements are possible via a modified gamma guidance which is more stable with respect to dispersion effects arising from navigation errors, variations of the atmospheric density, and uncertainties in the aerodynamic coefficients than gamma guidance trajectory. A byproduct of the studies on dispersion effects is the following design concept. For coplaner aeroassisted orbital transfer, the lift-range-to-weight ratio appears to play a more important role than the lift-to-drag ratio. This is because the lift-range-to-weight ratio controls mainly the minimum altitude (hence, the peak heating rate) of the guidance trajectory; on the other hand, the lift-to-drag ratio controls mainly the duration of the atmospheric pass of the guidance trajectory.

Miele, A.↗