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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Parallel Algorithms for Efficient Computation of High-Order Line Graphs of Hypergraphs

This paper considers structures of systems beyond dyadic (pairwise) interactions and investigates mathematical modeling of multi-way interactions and connections as hypergraphs, where captured relationships among system entities are set-valued. To date, in most situations, entities in a hypergraph are considered connected as long as there is at least one common ``neighbor''. However, minimal commonality sometimes discards the ``strength'' of connections and interactions among groups. To this end, considering the ``width'' of a connection, referred to as the \emph{$s$-overlap} of neighbors, provides more meaningful insights into how closely the communities or entities interact with each other. In addition, $s$-overlap computation is the fundamental kernel to construct the line graph of a hypergraph, a low-order approximation of the hypergraph which can carry significant information about the original hypergraph. Subsequent stages of a data analytics pipeline then can apply highly-tuned graph algorithms on the line graph to reveal important features. Given a hypergraph, computing the $s$-overlaps by exhaustively considering all pairwise entities can be computationally prohibitive. To tackle this challenge, we develop efficient algorithms to compute $s$-overlaps and the corresponding line graph of a hypergraph. We propose several heuristics to avoid execution of redundant work and improve performance of the $s$-overlap computation. Our parallel algorithm, combined with these heuristics, is orders of magnitude (more than $10\times$) faster than the naive algorithm in all cases and the SpGEMM algorithm with filtration in most cases (especially with large $s$ value).

hypergraph algorithms, graph algorithms, parallel ↗
DOE OSTI2025

End-to-end protocol for high-quality quantum approximate optimization algorithm parameters with few shots

The quantum approximate optimization algorithm (QAOA) is a quantum heuristic for combinatorial optimization that has been demonstrated to scale better than state-of-the-art classical solvers for some problems. For a given problem instance, QAOA performance depends crucially on the choice of the parameters. While average-case optimal parameters are available in many cases, meaningful performance gains can be obtained by fine-tuning these parameters for a given instance. This task is especially challenging, however, when the number of circuit executions (shots) is limited. In this work, we develop an end-to-end protocol that combines multiple parameter settings and fine-tuning techniques. We use large-scale numerical experiments to optimize the protocol for the shot-limited setting and observe that optimizers with the simplest internal model (linear) perform best. We implement the optimized pipeline on a trapped-ion processor using up to 32 qubits and 5 QAOA layers, and we demonstrate that the pipeline is robust to small amounts of hardware noise. To the best of our knowledge, these are the largest demonstrations of QAOA parameter fine-tuning on a trapped-ion processor in terms of two-qubit gate count.

quantum algorithms & computation↗
DOE OSTI2025

Heuristic Sonification Methods for Electromagnetic Signals Report

Sonification algorithms convert information to audible representations. The 2025 Seed Money project “Exploring Electromagnetic Signals through Sonification” seeks to create machine-learning based methods to convert electromagnetic signals to sound for human interpretation. However, as a precursor to ML-based methods, some heuristic methods have been investigated in preparation for the seed project. This report covers some example methods, applied to the “Flaming Moes” dataset of unintended radiative emissions (URE), with some simple metrics to study the device discrimination properties of the sonification as well as the “pleasantness” of the methods.

42 ENGINEERING↗
DOE OSTI2020

SQUARE: Strategic Quantum Ancilla Reuse for Modular Quantum Programs via Cost-Effective Uncomputation

Compiling high-level quantum programs to machines that are size constrained (i.e. limited number of quantum bits) and time constrained (i.e. limited number of quantum operations) is challenging. In this paper, we present SQUARE (Strategic QUantum Ancilla REuse), a compilation infrastructure that tackles allocation and reclamation of scratch qubits (called ancilla) in modular quantum programs. At its core, SQUARE strategically performs uncomputation to create opportunities for qubit reuse. Current Noisy Intermediate-Scale Quantum (NISQ) computers and forward-looking Fault-Tolerant (FT) quantum computers have fundamentally different constraints such as data locality, instruction parallelism, and communication overhead. Our heuristic-based ancilla-reuse algorithm balances these considerations and fits computations into resource-constrained NISQ or FT quantum machines, throttling parallelism when necessary. To precisely capture the workload of a program, we propose an improved metric, the "active quantum volume," and use this metric to evaluate the effectiveness of our algorithm. Furthermore, our results show that SQUARE improves the average success rate of NISQ applications by 1.47X. Surprisingly, the additional gates for uncomputation create ancilla with better locality, and result in substantially fewer swap gates and less gate noise overall. SQUARE also achieves an average reduction of 1.5X (and up to 9.6X) in active quantum volume for FT machines.

compiler optimization↗
DOE OSTI2022

Scalable and Memory-Efficient Algorithms for Controlling Networked Epidemic Processes Using Multiplicative Weights Update Method

We study the problem of designing scalable algorithms to find effective intervention strategies for controlling stochastic epidemic processes on networks. This is a common problem arising in agent based models for epidemic spread. Previous approaches to this problem focus on either heuristics with no guarantees or approximation algorithms that scale only to networks corresponding to county-sized populations, typically, with less than a million nodes. In particular, the mathematical-programming based approaches need to solve the Linear Program (LP) relaxation of the problem using an LP solver, which restricts the scalability of this approach. In this work, we overcome this restriction by designing an algorithm that adapts the multiplicative weights update (MWU) framework, along with the sample average approximation (SAA) technique, to approximately solve the linear program (LP) relaxation for the problem. To scale this approach further, we provide a memory-efficient algorithm that enables scaling to large networks, corresponding to country-size populations, with over 300 million nodes and 30 billion edges. Furthermore, we show that this approach provides near-optimal solutions to the LP in practice.

Sambaturu, Prathyush↗
DOE OSTI2022

Utilizing Reinforcement Learning to Continuously Improve a Primitive-Based Motion Planner

We report in this paper describes how the performance of motion primitive-based planning algorithms can be improved using reinforcement learning. Specifically, we describe and evaluate a framework that autonomously improves the performance of a primitive-based motion planner. The improvement process consists of three phases: exploration, extraction, and reward updates. This process can be iterated continuously to provide successive improvement. The exploration step generates new trajectories, and the extraction step identifies new primitives from these trajectories. These primitives are then used to update rewards for continued exploration. This framework required novel shaping rewards, development of a primitive extraction algorithm, and modification of the Hybrid A* algorithm. The framework is tested on a navigation task using a nonlinear F-16 model. The framework autonomously added 91 motion primitives to the primitive library and reduced average path cost by 21.6 seconds, or 35.75% of the original cost. The learned primitives are applied to an obstacle field navigation task, which was not used in training, and reduced path cost by 16.3 seconds, or 24.1%. Additionally, two heuristics for the modified Hybrid A* algorithm are designed to improve effective branching factor.

42 ENGINEERING↗
DOE OSTI2025

Heuristic Evaluation Methods Applied to a Predictive Maintenance Chatbot

The need for an accessible iterative approach for evaluating prospective artificial intelligence (AI)/ML based technologies in the nuclear industry is needed, given the nature of algorithms and rapid advancements. This paper explores existing heuristic design principles for user-centered design and evaluates them based on their relevancy and usefulness for evaluating AI/ ML based technologies. Researchers at the Idaho National Laboratory (INL) have developed a machine learning software application called VIsualization for PrEdictive maintenance Recommendation (VIPER), which is used to help users understand and engage with the tool to learn more about work orders, data used, predictive maintenance, and machine learning (ML) algorithms. Early user research studies used to access VIPER’s technology readiness level have occurred; however, there is room for further improvement of the software through heuristic evaluations along with other methods and user testing. This work describes the applicability of heuristic evaluation methods and cognitive walkthroughs to help ensure human readiness for prospective AI/ ML based applications, using VIPER as a candidate use case. This work supports industry in ensuring that prospective AI/ML based technologies are usable and useful for plant personnel at nuclear power plants, ultimately leading to their safe, reliable, and efficient use.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Heuristic Evaluation Methods Applied to a Predictive Maintenance Chatbot

The need for an accessible iterative approach for evaluating prospective artificial intelligence (AI)/ML based technologies in the nuclear industry is needed, given the nature of algorithms and rapid advancements. This paper explores existing heuristic design principles for user-centered design and evaluates them based on their relevancy and usefulness for evaluating AI/ ML based technologies. Researchers at the Idaho National Laboratory (INL) have developed a machine learning software application called VIsualization for PrEdictive maintenance Recommendation (VIPER), which is used to help users understand and engage with the tool to learn more about work orders, data used, predictive maintenance, and machine learning (ML) algorithms. Early user research studies used to access VIPER?s technology readiness level have occurred; however, there is room for further improvement of the software through heuristic evaluations along with other methods and user testing. This work describes the applicability of heuristic evaluation methods and cognitive walkthroughs to help ensure human readiness for prospective AI/ ML based applications, using VIPER as a candidate use case. This work supports industry in ensuring that prospective AI/ML based technologies are usable and useful for plant personnel at nuclear power plants, ultimately leading to their safe, reliable, and efficient use. PowerPoint for conference that was reviewed in PRS and LRS PRS/CON-25-05379 and INL/CON-25-82946

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2021

TEQUILA: a platform for rapid development of quantum algorithms

Variational quantum algorithms are currently the most promising class of algorithms for deployment on near-term quantum computers. In contrast to classical algorithms, there are almost no standardized methods in quantum algorithmic development yet, and the field continues to evolve rapidly. As in classical computing, heuristics play a crucial role in the development of new quantum algorithms, resulting in a high demand for flexible and reliable ways to implement, test, and share new ideas. In this paper, inspired by this demand, we introduce TEQUILA, a development package for quantum algorithms in PYTHON, designed for fast and flexible implementation, prototyping and deployment of novel quantum algorithms in electronic structure and other fields. TEQUILA operates with abstract expectation values which can be combined, transformed, differentiated, and optimized. On evaluation, the abstract data structures are compiled to run on state of the art quantum simulators or interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

An Incremental Tensor Train Decomposition Algorithm

We present a new algorithm for incrementally updating the tensor train decomposition of a stream of tensor data. This new algorithm, called the tensor train incremental core expansion (TT-ICE) improves upon the current state-of-the-art algorithms for compressing in tensor train format by developing a new adaptive approach that incurs significantly slower rank growth and guarantees compression accuracy. This capability is achieved by limiting the number of new vectors appended to the TT-cores of an existing accumulation tensor after each data increment. These vectors represent directions orthogonal to the span of existing cores and are limited to those needed to represent a newly arrived tensor to a target accuracy. We provide two versions of the algorithm: TT-ICE and TT-ICE accelerated with heuristics (TT-ICE*). Here, we provide a proof of correctness for TT-ICE and empirically demonstrate the performance of the algorithms in compressing large-scale video and scientific simulation datasets. Compared to existing approaches that also use rank adaptation, TT-ICE* achieves 57× higher compression and up to 95% reduction in computational time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multiple aspects maintenance ontology-based intelligent maintenance optimization framework for safety-critical systems

Abstract Maintenance optimization is a process for improving the efficiency of maintenance strategies and activities, considering various aspects of the target system and components, such as the probabilities of system failures and the cost of repair and replacement of a failed component. The improvement of maintenance optimization algorithms generally requires information from various data sources. For example, it may require the system risk information derived from risk analysis tools or the residual lifetime of a component from fault prognosis tools. The requirements of data acquisition (DAQ) and aggregation pose new challenges for maintenance management systems (MMSs) that implement and use these maintenance optimization algorithms. This paper proposes a multiple aspects maintenance ontology-based framework to facilitate DAQ from MMSs, online monitoring systems, fault detection and discrimination tools, risk assessment tools, decision-making tools, and component identification tools, and accelerate the implementation and verification of contemporary maintenance optimization models and algorithms. The proposed framework consists of a multi-aspect maintenance ontology with critical information for maintenance optimization and application interfaces for collecting information from various data sources, such as fault prognosis tools, online monitoring tools, risk assessment tools, and decision-making algorithms. In addition, this paper proposes a heuristic method for integrating concepts and properties from other existing ontologies into the proposed framework when the existing ontology is not fully compatible with the ontology under construction. Finally, the paper verifies the proposed ontology framework using a feedwater system designed for nuclear power plants with valves and filters as the components under maintenance.

Diao, Xiaoxu (ORCID:0000000346726352)↗
DOE OSTI2024

QoS-aware edge AI placement and scheduling with multiple implementations in FaaS-based edge computing

Resource constraints on the computing continuum require that we make smart decisions for serving AI-based services at the network edge. AI-based services typically have multiple implementations (e.g., image classification implementations include SqueezeNet, DenseNet, and others) with varying trade-offs (e.g., latency and accuracy). The question then is how should AI-based services be placed across Function-as-a-Service (FaaS) based edge computing systems in order to maximize total Quality-of-Service (QoS). To address this question, we propose a problem that jointly aims to solve (i) edge AI service placement and (ii) request scheduling. These are done across two time-scales (one for placement and one for scheduling). Here we first cast the problem as an integer linear program. We then decompose the problem into separate placement and scheduling subproblems and prove that both are NP-hard. We then propose a novel placement algorithm that places services while considering device-to-device communication across edge clouds to offload requests to one another. Our results show that the proposed placement algorithm is able to outperform a state-of-the-art placement algorithm for AI-based services, and other baseline heuristics, with regard to maximizing total QoS. Additionally, we present a federated learning-based framework, FLIES, to predict the future incoming service requests and their QoS requirements. Our results also show that our FLIES algorithm is able to outperform a standard decentralized learning baseline for predicting incoming requests and show comparable predictive performance when compared to centralized training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Optimizing power system restoration with damaged communications

Utility procedures for power system blackstart and restoration typically assume that energization decisions can be reliably communicated across the grid. In reality, the communications and control network would likely also be affected in power outages, such as those caused by extreme weather events or cyber-attacks. This paper studies the effect of damage to the power system communications and control infrastructure on restoration operations following a blackout. We model the communications infrastructure as a graph, overlaying the power grid, and imposing the requirement that every energized element in the power grid be observable from a control center. We expand on a specialized branch-and-bound algorithm from the literature to optimize the restoration process and devise an initialization heuristic and a rounding heuristic to improve solution speed. We perform numerical experiments on synthetic systems for Illinois and Texas with outages based on a solar flare or hurricane. We compare the results of our specialized branch-and-bound algorithm to the results from (i) the initialization heuristic alone, (ii) a variation of this heuristic that we use as a baseline, and (iii) the restoration optimization for the power system without communications constraints. Here, we find that damage to the communications infrastructure significantly increases the time required to re-energize the grid. Moreover, by simultaneously optimizing communications repairs and grid energization decisions, we are able to re-energize the grid significantly faster than if communications repairs and energization decisions were made independently or with partial coordination, motivating improvements to current industry practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Comparison of multiobjective optimization methods for the $\mathrm{LCLS-II}$ photoinjector

Particle accelerators are among some of the largest science experiments in the world and can consist of thousands of components with a wide variety of input ranges. These systems can easily become unwieldy optimization problems during design and operations studies. Starting in the early 2000s, searching for better beam dynamics configurations became synonymous with heuristic optimization methods in the accelerator physics community. Genetic algorithms and particle swarm optimization are currently the most widely used. These algorithms can take thousands of simulation evaluations to find optimal solutions for one machine prototype. For large facilities such as the Linac Coherent Light Source (LCLS) and others, this equates to a limited exploration of many possible design configurations. In this paper, the LCLS-II photoinjector is optimized with three optimization algorithms. All optimizations were started from both a uniform random and Latin hypercube sample. In all cases, the optimizations started from Latin hypercube samples outperformed optimizations started from uniform samples. All three algorithms were able to optimize the photoinjector, with the model-based methods approximating the Pareto front in fewer simulation evaluations. This work, in combination with previous optimization observations, indicates objective penalties have a strong impact on the efficiency of such methods. In general, we recommend heuristic methods for initial optimizations and model-based methods when information about the objective space is available.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Transport coefficients of warm dense matter from Kohn-Sham density functional theory

We present a comprehensive study of transport coefficients including DC electrical conductivity and related optical properties, electrical contribution to the thermal conductivity, and the shear viscosity via ab initio molecular dynamics and density functional theory calculations on the “priority 1” cases from the “Second Charged-Particle Transport Coefficient Workshop” [Stanek et al., Phys. Plasmas (to be published 2024)]. The purpose of this work is to carefully document the entire workflow used to generate our reported transport coefficients, up to and including our definitions of finite size and statistical convergence, extrapolation techniques, and choice of thermodynamic ensembles. In pursuit of accurate optical properties, we also present a novel, simple, and highly accurate algorithm for evaluating the Kramers–Kronig relations. These heuristics are often not discussed in the literature, and it is hoped that this work will facilitate the reproducibility of our data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Adaptive pruning-based optimization of parameterized quantum circuits

Abstract Variational hybrid quantum–classical algorithms are powerful tools to maximize the use of noisy intermediate-scale quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by the difficulty of optimizing in the vast parameter space. In this work, we propose a heuristic optimization strategy for such ansatze used in variational quantum algorithms, which we call ‘parameter-efficient circuit training (PECT)’. Instead of optimizing all of the ansatz parameters at once, PECT launches a sequence of variational algorithms, in which each iteration of the algorithm activates and optimizes a subset of the total parameter set. To update the parameter subset between iterations, we adapt the Dynamic Sparse Reparameterization scheme which was originally proposed for training deep convolutional neural networks. We demonstrate PECT for the Variational Quantum Eigensolver, in which we benchmark unitary coupled-cluster ansatze including UCCSD and k -UpCCGSD, as well as the Low-Depth Circuit Ansatz (LDCA), to estimate ground state energies of molecular systems. We additionally use a layerwise variant of PECT to optimize a hardware-efficient circuit for the Sycamore processor to estimate the ground state energy densities of the one-dimensional Fermi-Hubbard model. From our numerical data, we find that PECT can enable optimizations of certain ansatze that were previously difficult to converge and more generally can improve the performance of variational algorithms by reducing the optimization runtime and/or the depth of circuits that encode the solution candidate(s).

Physics↗
DOE OSTI2022

Variational quantum state eigensolver

Extracting eigenvalues and eigenvectors of exponentially large matrices will be an important application of near-term quantum computers. The variational quantum eigensolver (VQE) treats the case when the matrix is a Hamiltonian. Here, we address the case when the matrix is a density matrix ρ. We introduce the variational quantum state eigensolver (VQSE), which is analogous to VQE in that it variationally learns the largest eigenvalues of ρ as well as a gate sequence V that prepares the corresponding eigenvectors. VQSE exploits the connection between diagonalization and majorization to define a cost function C=Tr(ρ~H) where H is a non-degenerate Hamiltonian. Due to Schur-concavity, C is minimized when ρ~=VρV† is diagonal in the eigenbasis of H. VQSE only requires a single copy of ρ (only n qubits) per iteration of the VQSE algorithm, making it amenable for near-term implementation. We heuristically demonstrate two applications of VQSE: (1) Principal component analysis, and (2) Error mitigation.

97 MATHEMATICS AND COMPUTING↗