Quantum Search Approaches to Sampling-Based Motion Planning
Not Available
97 MATHEMATICS AND COMPUTING↗
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Results for “Computer algorithm”
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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Using Deep Machine Learning to Conduct Object-Based Identification and Motion Detection on Safeguards Video Surveillance
Video surveillance is one of the core monitoring technologies used by the International Atomic Energy Agency (IAEA) Department of Safeguards at safeguarded nuclear facilities worldwide. Current IAEA image-review software has functions for scene-change detection, black image detection and missing scene analysis, but their capabilities are not optimum. The current workflow for the detection of safeguards relevant events heavily depends on inspectors’ laborious visual examination of surveillance videos, which is a time-consuming process and prone to errors. To improve the accuracy of the process and reduce inspectors’ burden, the paper proposes using deep machine learning to detect objects of interest in video streams and to conduct object-based motion detection. The hypothesis of this work is that deep machine learning will reduce the burden on inspectors and reduce errors by automatically locating and identifying objects of interest in video streams. Objects of interest include casks and fuel assemblies that are typically monitored by inspectors. The algorithm being developed in this work is based on a computationally efficient deep machine learning algorithm – You Only Look Once (YOLO) – but is further devised to address specific challenges related to the operation of nuclear facilities. The developed model (which is called YOLO-NSG – YOLO for Nuclear Safeguards) is evaluated with data sets collected at the test facilities at Brookhaven National Laboratory (BNL) and Sandia National Laboratories (SNL). The initial focus of the research is for application at safeguarded nuclear reactors, such as pressurized heavy-water reactors, where video surveillance is broadly deployed, but can be extended to other use cases of nuclear safeguards. The detailed structure of YOLO-NSG model is introduced and the test results are reported in the paper.
36 MATERIALS SCIENCE↗
Simulation of Nonequilibrium Dynamics on a Quantum Computer
We present a hybrid quantum-classical algorithm for the time evolution of out-of-equilibrium thermal states. Here, the method depends on classically computing a sparse approximation to the density matrix and, then, time-evolving each matrix element via the quantum computer. For this exploratory study, we investigate a time-dependent Ising model with five spins on the Rigetti Forest quantum virtual machine and a one spin system on the Rigetti 8Q-Agave quantum processor.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A 2/3-approximation algorithm for vertex-weighted matching
Not Available
97 MATHEMATICS AND COMPUTING↗
Open-Source and FAIR Research Software for Proteomics
Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.
97 MATHEMATICS AND COMPUTING↗
A Multi-Function AAA Algorithm Applied to Frequency-Dependent Line Modeling: Preprint
We present a new multi-input rational approximation algorithm (MIAAA) and illustrate its advantages respect to the popular Vector Fitting (VF) algorithm using examples of approximations of admittance matrices discussed in a very recent paper and by the creators of VF. We show that not only MIAAA outperforms VF in terms of achieving better accuracy using a smaller number of poles, but also has no numerical issues to achieve convergence. In contrast to VF, MIAA is not sensitive to the location of input sample points and it does not require good estimates for the location of the desired approximation poles.
97 MATHEMATICS AND COMPUTING↗
A class of customized proximal point algorithms for linearly constrained convex optimization
In this paper, we propose a class of customized proximal point algorithms for linearly constrained convex optimization problems. The algorithms are implementable, provided that the proximal operator of the objective function is easy to evaluate. We show that, with special setting of the algorithmic scalar, our algorithms contain the customized proximal point algorithm (He et al., Optim Appl 56:559–572, 2013), the linearized augmented Lagrangian method (Yang and Yuan, Math Comput 82:301–329, 2013), the Bregman Operator Splitting algorithm (Zhang et al., SIAM J Imaging Sci 3:253–276, 2010) as special cases. The global convergence and worst-case convergence rate measured by the iteration complexity are established for the proposed algorithms. Numerical results demonstrate that the algorithms work well for a wide range of the scalar.
97 MATHEMATICS AND COMPUTING↗
Tusas: A fully implicit parallel approach for coupled phase-field equations
In this study, we develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of materials science, as microstructure formation during the solidification process plays a critical role in the properties and performance of the solid material. Our simulation approach consists of a finite element spatial discretization of the fully-coupled nonlinear system of partial differential equations at the microscale, which is treated implicitly in time with a preconditioned Jacobian-free Newton-Krylov method. The approach is algorithmically scalable as well as efficient due to an effective preconditioning strategy based on algebraic multigrid and block factorization. We implement this approach in the open-source Tusas framework, which is a general, flexible tool developed in C++ for solving coupled systems of nonlinear partial differential equations. The performance of our approach is analyzed in terms of algorithmic scalability and efficiency, while the computational performance of Tusas is presented in terms of parallel scalability and efficiency on emerging heterogeneous architectures. We demonstrate that modern algorithms, discretizations, and computational science, and heterogeneous hardware provide a robust route for predictive phase-field simulation of microstructure evolution during additive manufacturing.
97 MATHEMATICS AND COMPUTING↗
Landau Singularities Revisited: Computational Algebraic Geometry for Feynman Integrals
We reformulate the analysis of singularities of Feynman integrals in a way that can be practically applied to perturbative computations in the standard model in dimensional regularization. After highlighting issues in the textbook treatment of Landau singularities, we develop an algorithm for classifying and computing them using techniques from computational algebraic geometry. We introduce an algebraic variety called the principal Landau determinant, which captures the singularities even in the presence of massless particles or UV/IR divergences. We illustrate this for 114 example diagrams, including a cutting-edge 2-loop 5-point nonplanar QCD process with multiple mass scales. Published by the American Physical Society 2024
Physics↗
Parallel accelerated Custom Correlation Coefficient calculations for genomics applications
The massive quantities of genomic data being made available through gene sequencing techniques are enabling breakthroughs in genomic science in many areas such as medical advances in the diagnosis and treatment of diseases. Analyzing this data, however, is a computational challenge insofar as the computational costs of the relevant algorithms can grow with quadratic, cubic or higher complexity—leading to the need for leadership scale computing. In this paper we describe a new approach to calculations of the Custom Correlation Coefficient (CCC) between Single Nucleotide Polymorphisms (SNPs) across a population, suitable for parallel systems equipped with graphics processing units (GPUs) or Intel Xeon Phi processors. We describe the mapping of the algorithms to accelerated processors, techniques used for eliminating redundant calculations due to symmetries, and strategies for efficient mapping of the calculations to many-node parallel systems. Results are presented demonstrating high per-node performance and near-ideal parallel scalability with rates of more than nine quadrillion (9 × 10 15 ) elementwise comparisons achieved per second with the latest optimized code on the ORNL Titan system, this being orders of magnitude faster than rates achieved using other codes and platforms as reported in the literature. Also it is estimated that as many as 90 quadrillion (90 × 10 15 ) comparisons per second may be achievable on the upcoming ORNL Summit system, an additional 10X performance increase. Finally, in a companion paper we describe corresponding techniques applied to calculations of the Proportional Similarity metric for comparative genomics applications.
97 MATHEMATICS AND COMPUTING↗
High-precision quantum algorithms for partial differential equations
Quantum computers can produce a quantum encoding of the solution of a system of differential equations exponentially faster than a classical algorithm can produce an explicit description. However, while high-precision quantum algorithms for linear ordinary differential equations are well established, the best previous quantum algorithms for linear partial differential equations (PDEs) have complexity poly(1/ϵ), where ϵ is the error tolerance. By developing quantum algorithms based on adaptive-order finite difference methods and spectral methods, we improve the complexity of quantum algorithms for linear PDEs to be poly(d,log(1/ϵ)), where d is the spatial dimension. Our algorithms apply high-precision quantum linear system algorithms to systems whose condition numbers and approximation errors we bound. We develop a finite difference algorithm for the Poisson equation and a spectral algorithm for more general second-order elliptic equations.
97 MATHEMATICS AND COMPUTING↗
Variational Quantum Chemistry Programs in JaqalPaq
We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Streaming Matching and Edge Cover in Practice
Graph algorithms with polynomial space and time requirements often become infeasible for massive graphs with billions of edges or more. State-of-the-art approaches therefore employ approximate serial, parallel, and distributed algorithms to tackle these challenges. However, such approaches require storing the entire graph in memory and thus need access to costly computing resources such as clusters and supercomputers. In this paper, we present practical streaming approaches for solving massive graph problems using limited memory for two prototypical graph problems: maximum weighted matching and minimum weighted edge cover. For matching, we conduct a thorough computational study on two of the semi-streaming algorithms including a recent breakthrough result that achieves a $1/(2+\varepsilon)$-approximation of the weight while using $O( n \log W /\epsilon)$ memory (here $n$ is the number of vertices and $W$ is the maximum edge weight), designed by Paz and Schwartzman [SODA, 2017]. Empirically, we show that the semi-streaming algorithms produce matchings whose weight is close to the best $1/2$-approximate offline algorithm while requiring less time and an order-of-magnitude less memory. For minimum weighted edge cover, we develop three novel semi-streaming algorithms. Two of these algorithms require a single pass through the input graph, require $O(n \log n)$ memory, and provide a 2-approximation guarantee on the objective. We also leverage a relationship between approximate maximum weighted matching and approximate minimum weighted edge cover to develop a two-pass $3/2+\epsilon$-approximate algorithm with the memory requirement of Paz and Schwartzman's semi-streaming matching algorithm. These streaming approaches are compared against the state-of-the-art 3/2-approximate offline algorithm. The semi-streaming matching and the novel edge cover algorithms proposed in this paper can process graphs with several billions of edges in under 30 minutes using 6 GB of memory, which is at least an order of magnitude improvement from the offline (non-streaming) algorithms. For the largest graph, the best alternative offline parallel approximation algorithm (GPA+ROMA) could not finish in three hours even while employing hundreds of processors and 1 TB of memory. We also demonstrate an application of the semi-streaming algorithm by computing a matching using linearly bounded memory on item intersection graphs derived from three machine learning datasets, whereas the existing offline algorithms could not complete on one of these datasets since their memory requirements exceeded 1TB.
Ferdous, S M.↗
Sequential Decision Making (SDM) for Mesh Refinement and Model Selection in Multiscale, Multi-Physics Applications
Intelligent automation and decision support are needed to enhance computational efficiency and robustness in multiscale and multi-physics problems, including materials science, manufacturing, and climate and weather modeling. Current scientific computing approaches for enabling decisions by scientists fail to explore the role of learning, reasoning, and probabilistic planning. Often these decisions are not performed in real-time during the computation but are made prior to the start of the computation, which must be interrupted in order to make changes to the prior choices. Such interruptions at different stages of the computation increase the total computing time and the need for a human expert to frequently monitor the results. State of art scientific computing methods consist of rule-based algorithms that cannot automatically adapt to a dynamically changing computing environment. The development of a Sequential Decision Making (SDM) framework will automate scientific computing by optimizing the policies for mesh refinement, time-stepping, model and algorithm selection, resource allocation, and pre and post-processing. Our agent SDM framework for scientific computing will consist of data-driven learning (Classifier), automated reasoning (contextual knowledge), and probabilistic planning (Reinforcement Learning). In this project, we focused on three problems to demonstrate our SDM framework on a set of ordinary and partial differential equations. Classification of Lorenz system regions using Feed-Forward Neural Networks examined learning in the SDM framework. On the other hand, reasoning and planning in the SDM framework were used in two problems: adaptive time-stepping for nonlinear ODEs using on-policy RL algorithms, and adaptive mesh refinement for 2-D PDEs using off-policy RL algorithms.
97 MATHEMATICS AND COMPUTING↗
Rapid Calculation of Max-Min Fair Rates for Multi-Commodity Flows in Fat-Tree Networks
Max-min fairness is often used in the performance modeling of interconnection networks. Existing methods to compute max-min fair rates for multi-commodity flows have high complexity and are computationally infeasible for large networks. In this paper, we show that by considering topological features, this problem can be solved efficiently for the fat-tree topology that is widely used in data centers and high performance compute clusters. Several efficient new algorithms are developed for this problem, including a parallel algorithm that can take advantage of multi-core and shared-memory architectures. Using these algorithms, we demonstrate that it is possible to find the max-min fair rate allocation for multi-commodity flows in fat-tree networks that support tens of thousands of nodes. We evaluate the run-time performance of the proposed algorithms and show improvement in orders of magnitude over the previously best known method. Finally, we further demonstrate a new application of max-min fair rate allocation that is only computationally feasible using our new algorithms.
97 MATHEMATICS AND COMPUTING↗
Leveraging randomized compiling for the quantum imaginary-time-evolution algorithm
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
On the Convergence of the Inexact Running Krasnosel'skii-Mann Method
This letter leverages a framework based on averaged operators to tackle the problem of tracking fixed points associated with maps that evolve over time. In particular, this letter considers the Krasnosel'skii-Mann (KM) method in a settings where: 1) the underlying map may change at each step of the algorithm, thus leading to a 'running' implementation of the KM method, and 2) an imperfect information of the map may be available. An imperfect knowledge of the maps can capture cases where processors feature a finite precision or quantization errors, or the case where (part of) the map is obtained from measurements. The analytical results are applicable to inexact running algorithms for solving optimization problems, whenever the algorithmic steps can be written in the form of (a composition of) averaged operators; examples are provided for inexact running gradient methods and the forward-backward splitting method. Convergence of the average fixed-point residual is investigated for the non-expansive case; linear convergence to a unique fixed-point trajectory is showen in the case of inexact running algorithms emerging from contractive operators.
97 MATHEMATICS AND COMPUTING↗
Light-Front Field Theory on Current Quantum Computers
We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry. This provides a method that can be scaled up to simulation of full, relativistic quantum field theories in the quantum advantage regime. As an illustration, we calculate the mass, mass radius, decay constant, electromagnetic form factor, and charge radius of the pion on the IBM Vigo chip. This is the first time that the light-front approach to quantum field theory has been used to enable simulation of a real physical system on a quantum computer.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗