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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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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Fencing network direct memory access data transfers in a parallel active messaging interface of a parallel computer

Fencing direct memory access (`DMA`) data transfers in a parallel active messaging interface (`PAMI`) of a parallel computer, the PAMI including data communications endpoints, each endpoint including specifications of a client, a context, and a task, the endpoints coupled for data communications through the PAMI and through DMA controllers operatively coupled to a deterministic data communications network through which the DMA controllers deliver data communications deterministically, including initiating execution through the PAMI of an ordered sequence of active DMA instructions for DMA data transfers between two endpoints, effecting deterministic DMA data transfers through a DMA controller and the deterministic data communications network; and executing through the PAMI, with no FENCE accounting for DMA data transfers, an active FENCE instruction, the FENCE instruction completing execution only after completion of all DMA instructions initiated prior to execution of the FENCE instruction for DMA data transfers between the two endpoints.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic Network Analysis of Nuclear Science Literature for Research Influence Assessment

Analyzing nuclear science literature via data-driven methods is a critical step for assessing research influence and technology advancements. Indicators of scholarly activities may be buried in large volumes of nuclear research publications and collaboration networks over time. Mining for relevant scholarly influence trends in large volumes of text can be computationally challenging; however, open-source information on research collaborations over time can offer opportunities to extract meaningful insights. While network centrality analysis of scholarly research provides topology-based insights, additional emphasis on dynamics associated with the diffusion of information through these networks is important. Here this paper represents a step in that direction through the development of a novel dynamic network analysis framework and computational engine to identify key entities and capabilities over time within global scholarly nuclear science collaboration networks. Network theoretic, stochastic simulation, and optimization methods are leveraged to address variability in scholarly interactions, influence propagation, and collaboration patterns via network connections. A topic-aware influence maximization algorithm is developed to address the goal of identifying key influential authors in diverse research topics over time. Efficient parallelized implementation of the algorithm is applied to reduce computational costs. A proof-of-concept case study using open-source Scopus data with 33,517 published nuclear research papers from 2000-2019 is presented and representative analytic insights are generated. Broad implications of these insights are discussed and future research directions are also identified.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Generating Massive Scale-free Networks: Novel Parallel Algorithms using the Preferential Attachment Model

Recently, there has been substantial interest in the study of various random networks as mathematical models of complex systems. As real-life complex systems grow larger, the ability to generate progressively large random networks becomes all the more important. This motivates the need for efficient parallel algorithms for generating such networks. Naïve parallelization of sequential algorithms for generating random networks is inefficient due to inherent dependencies among the edges and the possibility of creating duplicate (parallel) edges. In this article, we present message passing interface-based distributed memory parallel algorithms for generating random scale-free networks using the preferential-attachment model. Our algorithms are experimentally verified to scale very well to a large number of processing elements (PEs), providing near-linear speedups. The algorithms have been exercised with regard to scale and speed to generate scale-free networks with one trillion edges in 6 minutes using 1,000 PEs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Planning of distributed data production for High Energy and Nuclear Physics

Modern experiments in High Energy and Nuclear Physics heavily rely on distributed computations using multiple computational facilities across the world. One of the essential types of the computations is a distributed data production where petabytes of raw files from a single source has to be processed once (per production campaign) using thousands of CPUs at distant locations and the output has to be transferred back to that source. The data distribution over a large system does not necessary match the distribution of storage, network and CPU capacity. Therefore, bottlenecks may appear and lead to increased latency and degraded performance. In this paper we propose a new scheduling approach for distributed data production which is based on the network flow maximization model. In our approach a central planner defines how much input and output data should be transferred over each network link in order to maximize the computational throughput. Such plans are created periodically for a fixed planning time interval using up-to-date information on network, storage and CPU resources. The centrally created plans are executed in a distributed manner by dedicated services running at participating sites. In conclusion, our simulations based on the log records from the data production framework of the experiment STAR (Solenoid Tracker at RHIC) have shown that the proposed model systematically provides a better performance compared to the simulated traditional techniques.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

listenr

SAND2024-13902O listenr is an R package containing code that allows users to fit echo state networks (a machine learning model) on data to obtain predictions. The code also allows users to compute spatio-temporal feature importance on the echo state network, as described in “Characterizing Climate Pathways Using Feature Importance on Echo State Networks.” The package also provides a function for computing principal components.

Ries, Daniel↗
DOE OSTI2020

5G Enabled Energy Innovation: Advanced Wireless Networks for Science (Workshop Report)

Rapidly expanding, new telecommunications infrastructure based on 5G technologies will disrupt and transform how we design, build, operate, and optimize scientific infrastructure and the experiments and services enabled by that infrastructure, from continental-scale sensor networks to centralized scientific user facilities, from intelligent Internet of Things devices to supercomputers. Concurrently, 5G will introduce, or exacerbate, challenges related to protecting infrastructure and associated scientific data as well as to fully leveraging opportunities related to expanded infrastructure scale and complexity. The U.S. Department of Energy (DOE) Office of Science operates scientific infrastructure, supporting some of the nation’s most advanced intellectual discoveries, spanning the country and including 30 world-class user facilities from supercomputers to accelerators. Along with field experiments and remote observatories, every aspect of DOE’s scientific enterprise will be affected by 5G, which amounts to a complete renovation of the underpinnings of the nation’s information infrastructure. In this report we explore the scientific opportunities and new research challenges associated with 5G, ranging from scalability to heterogeneity to cybersecurity. The rapid commercial deployment of 5G opens the opportunity to rethink and reinvent DOE’s scientific infrastructure and experimentation, from intelligent sensor networks at unprecedented scales to a digital continuum of cyberinfrastructure spanning low-power sensors, high-performance computing embedded within and at the edge of the network, and DOE’s large-scale user instrument and computing facilities. New programming paradigms, workflow and data frameworks, and AI-based system design, operation, and autonomous adaptation and optimization will be necessary in order to exploit these new opportunities. Field deployments and centralized scientific instruments can also be revolutionized, moving (without traditional performance penalties) from wired to wireless connectivity for data and control systems, improving flexibility, and opening new sensing modalities, including the use of the 5G electromagnetic spectrum itself as an environmental probe. For DOE science, in contrast to commercial 5G applications and settings, devices will be deployed in extreme environments such as cryogenically cooled instrument control systems and in remote settings with harsh conditions, requiring the design of new materials for RF communication and edge processing to operate in these regimes. Concurrently, 5G infrastructure comprises both hardware and sophisticated software systems - currently closed and proprietary. The cybersecurity challenges to 5G-empowered reinvention mirror the complexity and variety of new 5G features, from virtualization to private network slices to ubiquitous access. Research is also needed in order to accelerate the development of secure and open 5G software infrastructure, reducing reliance on hardware and software produced outside the United States and providing the transparency and rigorous evaluation and testing afforded through open software. Twelve broad research thrusts are laid out in four chapters, with a companion fifth chapter (and three additional research thrusts) underscoring the needs and opportunities for an aggressive testbed program co-designed by networking experts and scientists involved in the 15 research thrusts. The urgency of undertaking this research is fueled by a global, accelerating deployment of new telecommunications infrastructure that is designed for entertainment and commercial applications - barely scratching the surface of what 5G can do to extend U.S. leadership in scientific discovery.

42 ENGINEERING↗
DOE OSTI2020

Learning in Modal Space: Solving Time-Dependent Stochastic PDEs Using Physics-Informed Neural Networks

One of the open problems in scientific computing is the long-time integration of nonlinear stochastic partial differential equations (SPDEs), especially with arbitrary initial data. We address this problem by taking advantage of recent advances in scientific machine learning and the spectral dynamically orthogonal (DO) and borthogonal (BO) methods for representing stochastic processes. The recently introduced DO/BO methods reduce the SPDE to solving a system of deterministic PDEs and a system of stochastic ordinary differential equations. Specifically, we propose two new physics-informed neural networks (PINNs) for solving time-dependent SPDEs, namely the neural network (NN)-DO/BO methods. The proposed methods incorporate the DO/BO constraints into the loss function (along with the modal decomposition of the SPDE) with an implicit form instead of generating explicit expressions for the temporal derivatives of the DO/BO modes. Hence, the NN-DO/BO methods can overcome some of the drawbacks of the original DO/BO methods. For example, we do not need the assumption that the covariance matrix of the random coefficients is invertible as in the original DO method, and we can remove the assumption of no eigenvalue crossing as in the original BO method. Moreover, the NN-DO/BO methods can be used to solve time-dependent stochastic inverse problems with the same formulation and same computational complexity as for forward problems. Furthermore, we demonstrate the capability of the proposed methods via several numerical examples, namely: (1) A linear stochastic advection equation with deterministic initial condition: we obtain good results with the proposed methods, while the original DO/BO methods cannot be applied directly in this case. (2) Long-time integration of the stochastic Burgers' equation: we show the good performance of NN-DO/BO methods, especially the effectiveness of the NN-BO approach for such problems with many eigenvalue crossings during the whole time evolution, while the original BO method fails. (3) Nonlinear reaction diffusion equation: we consider both the forward problem and the inverse problems, including very noisy initial point values, to investigate the flexibility of the NN-DO/BO methods in handling inverse and mixed type problems. Taken together, these simulation results demonstrate that the NN-DO/BO methods can be employed to effectively quantify uncertainty propagation in a wide range of physical problems, but future work should address the efficiency issue of PINNs for forward problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Networking: the view from HEP

Networks have played a critical role in high-energy physics (HEP), enabling us to access and effectively utilize globally distributed resources to meet the needs of our physicists. National and global-scale collaborations that characterize HEP would not be feasible without ubiquitous capable networks. Because of their importance in enabling our grid computing infrastructure many physicists have taken leading roles in research and education (R&E) networking, participating in, and even convening, network related meetings and research programs with the broader networking community worldwide. This has led to HEP benefiting from excellent global networking capabilities for little to no direct cost. However, as other science domains ramp-up their need for similar networking it becomes less clear that this situation will continue unchanged. This paper will briefly discuss the history of networking in HEP, the current activities and challenges we are facing, and try to provide some understanding of where networking may be going in the next 5 to 10 years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Efficient multi-scale representation of visual objects using a biologically plausible spike-latency code and winner-take-all inhibition

Deep neural networks have surpassed human performance in key visual challenges such as object recognition, but require a large amount of energy, computation, and memory. In contrast, spiking neural networks (SNNs) have the potential to improve both the efficiency and biological plausibility of object recognition systems. Here we present a SNN model that uses spike-latency coding and winner-take-all inhibition (WTA-I) to efficiently represent visual stimuli using multi-scale parallel processing. Mimicking neuronal response properties in early visual cortex, images were preprocessed with three different spatial frequency (SF) channels, before they were fed to a layer of spiking neurons whose synaptic weights were updated using spike-timing-dependent-plasticity. We investigate how the quality of the represented objects changes under different SF bands and WTA-I schemes. We demonstrate that a network of 200 spiking neurons tuned to three SFs can efficiently represent objects with as little as 15 spikes per neuron. Furthermore, studying how core object recognition may be implemented using biologically plausible learning rules in SNNs may not only further our understanding of the brain, but also lead to novel and efficient artificial vision systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Experimental Observations of the Topology of Convolutional Neural Network Activations

Topological data analysis (TDA) is a branch of computational mathematics, bridging algebraic topology and data science, that provides compact, noise-robust representations of complex structures. Deep neural networks (DNNs) learn millions of parameters associated with a series of transformations defined by the model architecture resulting in high-dimensional, difficult to interpret internal representations of input data. As DNNs become more ubiquitous across multiple sectors of our society, there is increasing recognition that mathematical methods are needed to aid analysts, researchers, and practitioners in understanding and interpreting how these models' internal representations relate to the final classification. In this paper we apply cutting edge techniques from TDA with the goal of gaining insight towards interpretability of convolutional neural networks used for image classification. We use two common TDA approaches to explore several methods for modeling hidden layer activations as high-dimensional point clouds, and provide experimental evidence that these point clouds capture valuable structural information about the model's process. First, we demonstrate that a distance metric based on persistent homology can be used to quantify meaningful differences between layers and discuss these distances in the broader context of existing representational similarity metrics for neural network interpretability. Second, we show that a mapper graph can provide semantic insight as to how these models organize hierarchical class knowledge at each layer. These observations demonstrate that TDA is a useful tool to help deep learning practitioners unlock the hidden structures of their models.

topological data analysis, deep learning↗
DOE OSTI2020

Characterization of flow and transport in a fracture network at the EGS Collab field experiment through stochastic modeling of tracer recovery

Energy extraction from subsurface reservoirs is important for addressing the increasing energy demand and environmental concerns such as global warming. However, the characterization of subsurface reservoirs, particularly reservoirs dominated by fracture networks remains a challenge due to the lack of means to directly observe subsurface processes. This study explores the feasibility and efficacy of characterizing fracture flow and transport processes in an enhanced geothermal system (EGS) testbed through stochastic tracer modeling. There are two enabling factors that allow application of stochastic modeling to characterize a subsurface reservoir. First, an abundance of geological and geophysical measurements enables the development of a high-fidelity and well-constrained fracture network model. Second, high-performance computing (HPC) allows running massive realizations efficiently. Six conservative tracer tests were stochastically modeled and produced satisfactory realizations that successfully reproduce field tracer recovery data from each tracer test. The evolution of flow and transport processes in the fracture network was then analyzed from these satisfactory realizations. This work demonstrates that stochastic tracer modeling on a high-fidelity fracture network model is feasible and can provide important insights regarding flow and transport characteristics in subsurface fractured reservoirs.

58 GEOSCIENCES↗
DOE OSTI2019

GPCNeT

Network congestion is one of the biggest problems facing HPC systems today, affecting system throughput, performance, user experience, and reproducibility. Congestion manifests as run-to-run variability due to contention for shared resources (e.g., filesystems) or routes between compute endpoints. Despite its significance, current network benchmarks fail to proxy the real-world network utilization seen on congested systems. We propose a new open-source benchmark suite called the Global Performance and Congestion Network Tests (GPCNeT) to advance the state of the practice in this area. The guiding principles used in designing GPCNeT are described and the methodology employed to maximize its utility is presented. The capabilities of GPCNeT are evaluated by analyzing results from several world's largest HPC systems, including an evaluation of congestion management on a next-generation network. The results show that systems of all technologies and scales are susceptible to congestion and this work motivates the need for congestion control in next-generation networks.

Chunduri, Sudheer↗
DOE OSTI2024

Improving ADAM through an implicit-explicit (IMEX) time-stepping approach

The ADAM optimizer, often used in machine learning for neural network training, corresponds to an underlying ordinary differential equation (ODE) in the limit of very small learning rates. Here, this work shows that the classical ADAM algorithm is a first-order implicit-explicit (IMEX) Euler discretization of the underlying ODE. Employing the time discretization point of view, we propose new extensions of the ADAM scheme obtained by using higher-order IMEX methods to solve the ODE. Based on this approach, we derive a new optimization algorithm for neural network training that performs better than classical ADAM on several regression and classification problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Application of deep artificial neural networks to multi-dimensional flamelet libraries and spray flames

The “curse of dimensionality” has limited the applicability and expansion of tabulated combustion models. While the tabulated flamelet model and other multi-dimensional manifold approaches have shown predictive capability, the associated tabulation involves the storage of large lookup tables, requiring large memory as well as multi-dimensional interpolation subroutines, all implemented during runtime. As such, this work investigates the use of deep artificial neural networks to replace lookup tables in order to reduce the memory footprint and increase the computational speed of tabulated flamelets and related approaches. Specifically, different strategic approaches to training the artificial neural network models are explored and a grouped multi-target artificial neural network is introduced, which takes advantage of the ability of artificial neural networks to map an input space to multiple targets by classifying the species based on their correlation to one another. The grouped multi-target artificial neural network approach is validated by applying it to an n-dodecane spray flame using conditions of the Spray A flame from the Engine Combustion Network and comparing global flame characteristics for different ambient conditions using a well-established large-eddy simulation framework. The same framework is then extended to the simulations of methyl decanoate combustion in a compression ignition engine. The validation studies show that the grouped multi-target artificial neural networks are able to accurately capture flame liftoff, autoignition, two-stage heat release and other quantitative trends over a range of conditions. The use of neural networks in conjunction with the grouping mechanism as performed in the grouped multi-target artificial neural network produces a significant reduction in the memory footprint and computational costs for the code and, thus, widens the operating envelope for higher fidelity engine simulations with detailed mechanisms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Application of Selected Artificial Intelligence Methods in a System Predicting the Microstructure of Compacted Graphite Iron

Intelligent computing tools such as artificial neural network and fuzzy logic are used as predictive modeling tools. The use of these methods, combined with model experimental results, may be an excellent predictive tool, allowing us to forecast the microstructure of the tested cast iron at the level of computer simulation. In this study, the reference training cases collected in one database were used to determine the parameters of the neuro-fuzzy ANFIS model. They mainly include the results of observations and measurements of the content of individual microstructural constituents of the compacted graphite iron, examined as a function of the content of individual alloy additives (molybdenum, nickel and copper introduced in various proportions). The training process of such a fuzzy inference system is done by constantly changing its parameters (parameters of the membership function) and determining new rule conclusions as a result of presenting individual case examples from the training sample. The conducted research has shown the possibility of applying the ANFIS model as a tool to control the chemical composition of compacted graphite iron in the production of castings with high-strength parameters.

36 MATERIALS SCIENCE↗