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At least 1,639 records · Page 91

Forecasting high-dimensional spatio-temporal systems from sparse measurements

This paper introduces a new neural network architecture designed to forecast high-dimensional spatio-temporal data using only sparse measurements. The architecture uses a two-stage end-to-end framework that combines neural ordinary differential equations (NODEs) with vision transformers. Initially, our approach models the underlying dynamics of complex systems within a low-dimensional space; and then it reconstructs the corresponding high-dimensional spatial fields. Many traditional methods involve decoding high-dimensional spatial fields before modeling the dynamics, while some other methods use an encoder to transition from high-dimensional observations to a latent space for dynamic modeling. In contrast, our approach directly uses sparse measurements to model the dynamics, bypassing the need for an encoder. This direct approach simplifies the modeling process, reduces computational complexity, and enhances the efficiency and scalability of the method for large datasets. We demonstrate the effectiveness of our framework through applications to various spatio-temporal systems, including fluid flows and global weather patterns. Although sparse measurements have limitations, our experiments reveal that they are sufficient to forecast system dynamics accurately over long time horizons. Our results also indicate that the performance of our proposed method remains robust across different sensor placement strategies, with further improvements as the number of sensors increases. This robustness underscores the flexibility of our architecture, particularly in real-world scenarios where sensor data is often sparse and unevenly distributed.

97 MATHEMATICS AND COMPUTING↗

Flexible Machine Learning-Based Cyberattack Detection Using Spatiotemporal Patterns for Distribution Systems

This letter develops a flexible machine learning detection method for cyberattacks in distribution systems considering spatiotemporal patterns. Spatiotemporal patterns are recognized by the graph Laplacian based on system-wide measurements. A flexible Bayes classifier (BC) is used to train spatiotemporal patterns which could be violated when cyberattacks occur. Cyberattacks are detected by using flexible BCs online. The effectiveness of the developed method is demonstrated through standard IEEE 13- and 123-node test feeders.

97 MATHEMATICS AND COMPUTING↗

Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots

Obtaining statistical distributions by sampling a large number of conformations is vital for an accurate description of temperature-dependent properties of chemical systems. However, constructing distributions with 105??106 samples is computationally challenging because of the prohibitively high computational cost of performing rst-principles quantum-mechanical calculations. In this work, we present a new technique called the Eective Stochastic Potential Conguration Interaction Singles (ESP-CIS) method to obtain excitation energies. The ESP-CIS method uses random matrix theory for the construction of an eective stochastic representation of the Fock operator and combines it with linear-response theory. Here, we perform excitation calculations on PbS quantum dots (0.75-1.75 nm) at temperatures of 200-400 K. Results from a total of 15 million excitation energy calculations (1 million samples for each of the three dots at ve dierent temperatures) revealed the distributions to be sub-Gaussian in nature with negative skewness. The distributions progressively became red-shifted with increasing temperature. The study shows that random distortions in structure from the minimum-energy geometry of these quantum dots are more likely to lower the excitation energies.

Scher, Jeremy A.↗

On the Moduli Space of Wigner Quasiprobability Distributions for N-Dimensional Quantum Systems

A mapping between operators on the Hilbert space of an N-dimensional quantum system and Wigner quasiprobability distributions defined on the symplectic flag manifold is discussed. The Wigner quasiprobability distribution is constructed as a dual pairing between the density matrix and the Stratonovich–Weyl kernel. It is shown that the moduli space of Stratonovich–Weyl kernels is given by the intersection of the coadjoint orbit space of the group SU(N) and a unit (N − 2)-dimensional sphere. The general considerations are exemplified by a detailed description of the moduli space of 2, 3, and 4-dimensional systems.

97 MATHEMATICS AND COMPUTING↗

Mochi: Composing Data Services for High-Performance Computing Environments

Technology enhancements and the growing breadth of application workflows running on high-performance computing (HPC) platforms drive the development of new data services that provide high performance on these new platforms, provide capable and productive interfaces and abstractions for a variety of applications, and are readily adapted when new technologies are deployed. The Mochi framework enables composition of specialized distributed data services from a collection of connectable modules and subservices. Rather than forcing all applications to use a one-size-fits-all data staging and I/O software configuration, Mochi allows each application to use a data service specialized to its needs and access patterns. This paper introduces the Mochi framework and methodology. The Mochi core components and microservices are described. Examples of the application of the Mochi methodology to the development of four specialized services are detailed. Finally, a performance evaluation of a Mochi core component, a Mochi microservice, and a composed service providing an object model is performed. The paper concludes by positioning Mochi relative to related work in the HPC space and indicating directions for future work.

97 MATHEMATICS AND COMPUTING↗

On a stochastic approach to a code performance estimation

The main goal of an efficient profiling of software is to minimize the runtime overhead under certain constraints and requirements. The traces built by a profiler during the work, affect the performance of the system itself. One of important aspect of an overhead arises from the randomness of variability in the context in which the application is embedded, e.g., due to possible cache misses, etc. Such uncertainty needs to be taken into account in the design phase. In order to overcome these difficulties we propose to investigate this issue through the analysis of the probability distribution of the difference between profiler’s times for the same code. The approximating model is based on the finite normal mixtures within the framework of the method of moving separation of mixtures. We demonstrate some results for the MATLAB profiler using plotting of 3D surfaces by the function surf. The idea can be used for an estimating of a program efficiency.

97 MATHEMATICS AND COMPUTING↗

ED-cPSD: Fast Phase-Size Distribution via Sequential Erosion-Dilation

The Erosion-Dilation continuous Phase-Size Distribution, ED-cPSD, is an application for calculating continuous pore and particle-size distribution from digital reconstructions and/or image-based structural data. It is based on the erosion-dilation continuous phase-size distribution method. A continuous size distribution is a measure of the probability density of finding a particle or pore of a certain size. These distributions are of interest in any field of study involving porous media, including but not limited to electrochemistry, petroleum engineering, geology, and food science. The algorithm behind the software provides a computationally efficient way to calculate phase-size distributions for large domains. For a 3D battery electrode reconstruction with 1.3 x 10 8 voxels, the particle size distribution is derived in under 2 min on a desktop, while also retaining flexibility and computational efficiency for HPC-scale multi-threading. The software can handle structures with over 10 9 voxels. The algorithm is roughly 280 times faster than a previous version on the same task.

Characterization↗

A fast particle-based approach for calibrating a 3-D model of the Antarctic ice sheet

We consider the scientifically challenging and policy-relevant task of understanding the past and projecting the future dynamics of the Antarctic ice sheet. The Antarctic ice sheet has shown a highly nonlinear threshold response to past climate forcings. Triggering such a threshold response through anthropogenic greenhouse gas emissions would drive drastic and potentially fast sea level rise with important implications for coastal flood risks. Previous studies have combined information from ice sheet models and observations to calibrate model parameters. These studies have broken important new ground but have either adopted simple ice sheet models or have limited the number of parameters to allow for the use of more complex models. These limitations are largely due to the computational challenges posed by calibration as models become more computationally intensive or when the number of parameters increases. Here, we propose a method to alleviate this problem: a fast sequential Monte Carlo method that takes advantage of the massive parallelization afforded by modern high-performance computing systems. We use simulated examples to demonstrate how our sample-based approach provides accurate approximations to the posterior distributions of the calibrated parameters. The drastic reduction in computational times enables us to provide new insights into important scientific questions, for example, the impact of Pliocene era data and prior parameter information on sea level projections. These studies would be computationally prohibitive with other computational approaches for calibration such as Markov chain Monte Carlo or emulation-based methods. We also find considerable differences in the distributions of sea level projections when we account for a larger number of uncertain parameters. For example, based on the same ice sheet model and data set, the 99th percentile of the Antarctic ice sheet contribution to sea level rise in 2300 increases from 6.5 m to 13.1 m when we increase the number of calibrated parameters from three to 11. With previous calibration methods, it would be challenging to go beyond five parameters. Here, this work provides an important next step toward improving the uncertainty quantification of complex, computationally intensive and decision-relevant models.

54 ENVIRONMENTAL SCIENCES↗

Communication: Reduced density matrices in molecular systems: Grand-canonical electron states

Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-dimensional modeling of mixture preparation in a direct injection engine fueled with gaseous hydrogen

With the recent advances of direct injection (DI) technology, introducing hydrogen into the combustion chamber through DI is being considered as a viable approach to circumvent backfire and pre-ignition encountered in early generations of hydrogen engines. As part of a broader vision to develop a robust numerical model to study hydrogen spark ignition (SI) combustion in internal combustion (IC) engines, the present numerical investigation focuses on mixture preparation in a hydrogen DI SI engine. This study is carried out with a single hole injector with gaseous hydrogen injected at 100 bar injection pressure. Simulations are carried out for high and low tumble configurations and validated against optical data acquired from planar laser induced fluorescence (PLIF) measurements. Varying mesh configurations are investigated for the impact on in-cylinder mixture distribution. A particular emphasis is placed on the effect of nozzle geometry and mesh orientation near the wall. Overall, the computational model is found to predict the mixture distribution in the combustion cylinder reasonably well. The results showed that the alignment of mesh with the flow direction is important to achieve good agreement between numerical analysis and optical measurement data.

08 HYDROGEN↗

Parallel Memory-Independent Communication Bounds for SYRK

In this paper, we focus on the parallel communication cost of multiplying a matrix with its transpose, known as a symmetric rank-k update (SYRK). SYRK requires half the computation of general matrix multiplication because of the symmetry of the output matrix. Recent work (Beaumont et al., SPAA '22) has demonstrated that the sequential I/O complexity of SYRK is also a constant factor smaller than that of general matrix multiplication. Inspired by this progress, we establish memory-independent parallel communication lower bounds for SYRK with smaller constants than general matrix multiplication, and we show that these constants are tight by presenting communication-optimal algorithms. The crux of the lower bound proof relies on extending a key geometric inequality to symmetric computations and analytically solving a constrained nonlinear optimization problem. Here, the optimal algorithms use a triangular blocking scheme for parallel distribution of the symmetric output matrix and corresponding computation.

Communication costs↗

DART: distributed adaptive radix tree for efficient affix-based keyword search on HPC systems

© 2018 Association for Computing Machinery. Affix-based search is a fundamental functionality for storage systems. It allows users to find desired datasets, where attributes of a dataset match an affix. While building inverted index to facilitate efficient affix based keyword search is a common practice for standalone databases and for desktop file systems, building local indexes or adopting indexing techniques used in a standalone data store is insufficient for highperformance computing (HPC) systems due to the massive amount of data and distributed nature of the storage devices within a system. In this paper, we propose Distributed Adaptive Radix Tree (DART), to address the challenge of distributed affix-based keyword search on HPC systems. This trie-based approach is scalable in achieving efficient affix-based search and alleviating imbalanced keyword distribution and excessive requests on keywords at scale. Our evaluation at different scales shows that, comparing with the "full string hashing" use case of the most popular distributed indexing technique - Distributed Hash Table (DHT), DART achieves up to 55× better throughput with prefix search and with suffix search, while achieving comparable throughput with exact and infix searches. Also, comparing to the "initial hashing" use case of DHT, DART maintains a balanced keyword distribution on distributed nodes and alleviates excessive query workload against popular keywords.

Zhang, Wei↗

Resilient Distributed Field Estimation

We study resilient distributed field estimation under measurement attacks. A network of agents or devices measures a large, spatially distributed physical field parameter. An adversary arbitrarily manipulates the measurements of some of the agents. Each agent's goal is to process its measurements and information received from its neighbors to estimate only a few specific components of the field. Here, we present SAFE, the saturating adaptive field estimator, a consensus + innovations distributed field estimator that is resilient to measurement attacks. Under sufficient conditions on the compromised measurement streams, the physical coupling between the field and the agents' measurements, and the connectivity of the cyber communication network, SAFE guarantees that each agent's estimate converges almost surely to the true value of the components of the parameter in which the agent is interested. Finally, we illustrate the performance of SAFE through numerical examples.

97 MATHEMATICS AND COMPUTING↗

Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials

Quantum machine-learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However, the discussion in all these recipes focuses specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or a predefined choice of the user. The workhorse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs–Boltzmann distribution using a quantum circuit and the phase information obtained classically from the nonlinear activation of a separate set of neurons. We show that the resource requirements of our algorithm are strictly quadratic. To demonstrate its efficacy, we use state filtration in monolayer transition metal dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring the band structures of exquisite materials to usual electronic structure methods or machine-learning techniques that are implementable solely on a classical computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analyzing the Energy and Power Consumption of Remote Memory Accesses in the OpenSHMEM Model

PGAS models like OpenSHMEM provide interfaces to explicitly initiate one-sided remote memory accesses among processes. In addition, the model also provides synchronizing barriers to ensure a consistent view of the distributed memory at different phases of an application. The incorrect use of such interfaces affects the scalability achievable while using a parallel programming model. This study aims at understanding the effects of these constructs on the energy and power consumption behavior of OpenSHMEM applications. Our experiments show that cost incurred in terms of the total energy and power consumed depends on multiple factors across the software and hardware stack. We conclude that there is a significant impact on the power consumed by the CPU and DRAM due to multiple factors including the design of the data transfer patterns within an application, the design of the communication protocols within a middleware, the architectural constraints laid by the interconnect solutions, and also the levels of memory hierarchy within a compute node. This work motivates treating energy and power consumption as important factors while designing compute solutions for current and future distributed systems.

Jana, Siddhartha↗

Analyzing the Energy and Power Consumption of Remote Memory Accesses in the OpenSHMEM Model

PGAS models like OpenSHMEM provide interfaces to explicitly initiate one-sided remote memory accesses among processes. In addition, the model also provides synchronizing barriers to ensure a consistent view of the distributed memory at different phases of an application. The incorrect use of such interfaces affects the scalability achievable while using a parallel programming model. This study aims at understanding the effects of these constructs on the energy and power consumption behavior of OpenSHMEM applications. Our experiments show that cost incurred in terms of the total energy and power consumed depends on multiple factors across the software and hardware stack. We conclude that there is a significant impact on the power consumed by the CPU and DRAM due to multiple factors including the design of the data transfer patterns within an application, the design of the communication protocols within a middleware, the architectural constraints laid by the interconnect solutions, and also the levels of memory hierarchy within a compute node. This work motivates treating energy and power consumption as important factors while designing compute solutions for current and future distributed systems.

Jana, Siddhartha↗

Kumaraswamy distribution: different methods of estimation

This paper addresses different methods of estimation of the unknown parameters of a two-parameter Kumaraswamy distribution from a frequentist point of view. We briefly describe ten different frequentist approaches, namely, maximum likelihood estimators, moments estimators, L-moments estimators, percentile based estimators, least squares estimators, weighted least squares estimators, maximum product of spacings estimators, Cramér–von-Mises estimators, Anderson–Darling estimators and right tailed Anderson–Darling estimators. Monte Carlo simulations and two real data applications are performed to compare the performances of the estimators for both small and large samples.

97 MATHEMATICS AND COMPUTING↗

Allocating Reserves in Active Distribution Systems for Tertiary Frequency Regulation

This paper proposes a cooperative game theory-based approach for reserve optimization to enable distributed energy resources (DERs) participate in tertiary frequency regulation. Tertiary frequency regulation schemes ensure that reserve requirements of primary and secondary frequency regulation are fulfilled with a minimum cost. While the available reserve from a single distribution system may not suffice tertiary frequency regulation, stacked reserve from several distribution systems can enable them participate in tertiary frequency regulation at scale. In this paper, a two-stage strategy is proposed to effectively and precisely allocate spinning reserve requirement from each DER in distribution systems. In the first stage, two types of characteristic functions are computed: worthiness index (WI) and power loss reduction (PLR). In the second stage, the equivalent Shapley values are computed based on the characteristic functions, which are used to determine distribution factors for reserve allocation among DERs. The effectiveness of the proposed method for allocating reserves among DERs is demonstrated through several case studies on modified versions of the IEEE 13-node and 33-node distribution systems.

Gautam, Mukesh↗