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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 127 records · Page 7

Shape Anisotropy-Dependent Leaking in Magnetic Neurons for Bio-Mimetic Neuromorphic Computing

Spiking neural networks seek to emulate biological computation through interconnected artificial neuron and synapse devices. Spintronic neurons can leverage magnetization physics to mimic biological neuron functions, such as integration tied to magnetic domain wall (DW) propagation in a patterned nanotrack and firing tied to the resistance change of a magnetic tunnel junction (MTJ), captured in the domain wall-magnetic tunnel junction (DW-MTJ) device. Leaking, relaxation of a neuron when it is not under stimulation, is also predicted to be implemented based on DW drift as a DW relaxes to a low energy position, but it has not been well explored or demonstrated in device prototypes. Here, in this work, we study DW-MTJ artificial neurons capable of leaky integrate-and-fire (LIF) behavior and demonstrate geometry-dependent leaking dynamics that results in repeatable, tunable LIF operation. Studying the behavior of five different device designs, we show tuning the geometry, stimulating fields and currents, and location of electrical contacts results in a wide range of neuron behavior. Additionally, implementation of an asymmetric notch allows for nonlinear pinning which increased expressivity without sacrificing leaking. The measured behavior is implemented in a simulated spiking neural network that outperforms a 1D model of continuous DW motion and approaches the performance of an ideal LIF activation function. The results show that the analog LIF capability of DW-MTJ neurons combines many desirable neuron functions into a single device, which can result in varied forms of multifunctional neuromorphic computing.

42 ENGINEERING↗

Computationally Efficient Multiscale Neural Networks Applied to Fluid Flow in Complex 3D Porous Media

Abstract The permeability of complex porous materials is of interest to many engineering disciplines. This quantity can be obtained via direct flow simulation, which provides the most accurate results, but is very computationally expensive. In particular, the simulation convergence time scales poorly as the simulation domains become less porous or more heterogeneous. Semi-analytical models that rely on averaged structural properties (i.e., porosity and tortuosity) have been proposed, but these features only partly summarize the domain, resulting in limited applicability. On the other hand, data-driven machine learning approaches have shown great promise for building more general models by virtue of accounting for the spatial arrangement of the domains’ solid boundaries. However, prior approaches building on the convolutional neural network (ConvNet) literature concerning 2D image recognition problems do not scale well to the large 3D domains required to obtain a representative elementary volume (REV). As such, most prior work focused on homogeneous samples, where a small REV entails that the global nature of fluid flow could be mostly neglected, and accordingly, the memory bottleneck of addressing 3D domains with ConvNets was side-stepped. Therefore, important geometries such as fractures and vuggy domains could not be modeled properly. In this work, we address this limitation with a general multiscale deep learning model that is able to learn from porous media simulation data. By using a coupled set of neural networks that view the domain on different scales, we enable the evaluation of large ( $$>512^3$$ > 512 3 ) images in approximately one second on a single graphics processing unit. This model architecture opens up the possibility of modeling domain sizes that would not be feasible using traditional direct simulation tools on a desktop computer. We validate our method with a laminar fluid flow case using vuggy samples and fractures. As a result of viewing the entire domain at once, our model is able to perform accurate prediction on domains exhibiting a large degree of heterogeneity. We expect the methodology to be applicable to many other transport problems where complex geometries play a central role.

36 MATERIALS SCIENCE↗

A comparative study of machine learning models for predicting the state of reactive mixing

Mixing phenomena are important mechanisms controlling flow, species transport, and reaction processes in fluids and porous media. Accurate predictions of reactive mixing are critical for many Earth and environmental science problems such as contaminant fate and remediation, macroalgae growth, and plankton biomass evolution. Here, to investigate the evolution of mixing dynamics under different scenarios (e.g., anisotropy, fluctuating velocity fields), a finite-element-based numerical model was built to solve the fast, irreversible bimolecular reaction-diffusion equations to simulate a range of reactive-mixing scenarios. A total of 2,315 simulations were performed using different sets of model input parameters comprising various spatial scales of vortex structures in the velocity field, time-scales associated with velocity oscillations, the perturbation parameter for the vortex-based velocity, anisotropic dispersion contrast (i.e., ratio of longitudinal-to-transverse dispersion), and molecular diffusion. The outputs comprised concentration profiles of reactants and products. The inputs to and outputs from these simulations were concatenated into feature and label matrices, respectively, to train 20 different machine learning (ML) models intended to emulate system behavior. These 20 ML emulators, based on linear methods, Bayesian methods, ensemble learning methods, and multilayer perceptrons (MLPs), were trained to classify the state of mixing and predict three quantities of interest (QoIs) characterizing species production, decay (i.e., average concentration, square of average concentration), and degree of mixing (i.e., variances of species concentration). Unsurprisingly, linear classifiers and regressors failed to reproduce the QoIs; however, ensemble methods (classifiers and regressors) and the MLP model accurately classified the state of reactive mixing and the QoIs. Among ensemble methods, random forest and decision-tree-based AdaBoost faithfully predicted the QoIs. At run time, trained ML emulators produced results times faster than the finite-element simulations. Due to their low computational expense and high accuracy, ensemble and MLP models are excellent emulators for these numerical simulations and great utilities in uncertainty quantification exercises, which can require 1,000s of forward model runs.

97 MATHEMATICS AND COMPUTING↗

A rotorcraft in-flight ice detection framework using computational aeroacoustics and Bayesian neural networks

Abstract This work develops a novel ice detection framework specifically suitable for rotorcraft using computational aeroacoustics and Bayesian neural networks. In an offline phase of the work, the acoustic signature of glaze and rime ice shapes on an oscillating wing are computed. In addition, the aerodynamic performance indicators corresponding to the ice shapes are also monitored. These performance indicators include the lift, drag, and moment coefficients. A Bayesian neural network is subsequently trained using projected Stein variational gradient descent to create a mapping from the acoustic signature generated by the iced wings to predict their performance indicators along with quantified uncertainty that is highly important for time- and safety-critical decision-making scenarios. While the training is carried out fully offline, usage of the Bayesian neural network to make predictions can be conducted rapidly online allowing for an ice detection system that can be used in real time and in-flight.

42 ENGINEERING↗

Quantum annealing algorithms for Boolean tensor networks

Abstract Quantum annealers manufactured by D-Wave Systems, Inc., are computational devices capable of finding high-quality heuristic solutions of NP-hard problems. In this contribution, we explore the potential and effectiveness of such quantum annealers for computing Boolean tensor networks. Tensors offer a natural way to model high-dimensional data commonplace in many scientific fields, and representing a binary tensor as a Boolean tensor network is the task of expressing a tensor containing categorical (i.e., $$\{0, 1\}$$ { 0 , 1 } ) values as a product of low dimensional binary tensors. A Boolean tensor network is computed by Boolean tensor decomposition, and it is usually not exact. The aim of such decomposition is to minimize the given distance measure between the high-dimensional input tensor and the product of lower-dimensional (usually three-dimensional) tensors and matrices representing the tensor network. In this paper, we introduce and analyze three general algorithms for Boolean tensor networks: Tucker, Tensor Train, and Hierarchical Tucker networks. The computation of a Boolean tensor network is reduced to a sequence of Boolean matrix factorizations, which we show can be expressed as a quadratic unconstrained binary optimization problem suitable for solving on a quantum annealer. By using a novel method we introduce called parallel quantum annealing, we demonstrate that Boolean tensor’s with up to millions of elements can be decomposed efficiently using a DWave 2000Q quantum annealer.

97 MATHEMATICS AND COMPUTING↗

Cross-facility science with the Superfacility Project at LBNL

As data sets from DOE user science facilities grow in both size and complexity there is an urgent need for new capabilities to transfer, analyze and manage the data underlying scientific discoveries. LBNL's Superfacility project brings together experimental and observational research instruments with computational and network facilities at the National Energy Research Scientific Computing Center (NERSC) and the Energy Sciences Network (ESnet) with the goal of enabling user science. Here, we report on recent innovations in the Superfacility project, including advanced data management, API-based automation, real-Time interactive user interfaces, and supported infrastructure for 'edge' services.

Enders, B↗

Graphical Model For Network Anomaly Detection

The Graph Neural Network model computes a graph based view of the network logs and detects anomalous traffic within the local graph context.

Quach, Anna [Idaho National Laboratory (INL), Idah↗

Solving the Orszag–Tang vortex magnetohydrodynamics problem with physics-constrained convolutional neural networks

We study the 2D Orszag–Tang vortex magnetohydrodynamics (MHD) problem through the use of physics-constrained convolutional neural networks (PCNNs) for forecasting the density, ρ, and the magnetic field, B, as well as the prediction of B given the velocity field v of the fluid. In addition to translation equivariance from the convolutional architecture, other physics constraints were embedded: absence of magnetic monopoles, non-negativity of ρ, use of only relevant variables, and the periodic boundary conditions of the problem. The use of only relevant variables and the hard constraint of non-negative ρ were found to facilitate learning greatly. The divergenceless condition ∇·B=0 was implemented as a hard constraint up to machine precision through the use of a magnetic potential to define B=∇×A. Residual networks and data augmentation were also used to improve performance. This allowed for some of the residual models to function as surrogate models and provide reasonably accurate simulations. For the prediction task, the PCNNs were evaluated against a physics-informed neural network, which had the ideal MHD induction equation as a soft constraint. Several models were able to generate highly accurate fields, which are visually almost indistinguishable and have low mean squared error. Only methods with built-in hard constraints produced physical fields with ∇·B=0. The use of PCNNs for MHD has the potential to produce physically consistent real-time simulations to serve as virtual diagnostics in cases where inferences must be made with limited observables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparative Performance Evaluation of Large Language Models for Extracting Molecular Interactions and Pathway Knowledge

Understanding the interactions and regulatory relationships among biomolecules is essential for deciphering complex biological systems and elucidating the mechanisms behind diverse biological functions. Traditionally, the collection of such molecular interaction data has relied on expert curation, a process that is both time-consuming and labor-intensive. To address these limitations, this study explores the use of large language models (LLMs) to automate the genome-scale extraction of molecular interaction knowledge. Here, we evaluate the performance of various LLMs on key biological tasks, including the identification of protein-protein interactions, detection of genes associated with pathways influenced by low-dose radiation, and inference of gene regulatory relationships. Our findings demonstrate that larger LLMs tend to perform better, particularly in extracting intricate gene and protein interactions. Despite their strengths, these models face challenges in recognizing functionally diverse gene groups and highly correlated regulatory relationships. Through a comprehensive analysis using established molecular interaction and pathway databases, we show that LLMs possess the potential to identify relevant biomolecules and predict their interactions, offering valuable insights and marking a significant step toward AI-driven biological knowledge discovery.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Newton-Okounkov bodies of chemical reaction systems

Despite their noted potential in polynomial-system solving, there are few concrete examples of Newton-Okounkov bodies arising from applications. Accordingly, in this paper, we introduce a new application of Newton-Okounkov body theory to the study of chemical reaction networks and compute several examples. An important invariant of a chemical reaction network is its maximum number of positive steady states Here, we introduce a new upper bound on this number, namely the ‘Newton-Okounkov body bound’ of a chemical reaction network. Further, through explicit examples, we show that the Newton-Okounkov body bound of a network gives a good upper bound on its maximum number of positive steady states. We also compare this Newton-Okounkov body bound to a related upper bound, namely the mixed volume of a chemical reaction network, and find that it often achieves better bounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Lie–Poisson Neural Networks (LPNets): Data-based computing of Hamiltonian systems with symmetries

An accurate data-based prediction of the long-term evolution of Hamiltonian systems requires a network that preserves the appropriate structure under each time step. Every Hamiltonian system contains two essential ingredients: the Poisson bracket and the Hamiltonian. Hamiltonian systems with symmetries, whose paradigm examples are the Lie–Poisson systems, have been shown to describe a broad category of physical phenomena, from satellite motion to underwater vehicles, fluids, geophysical applications, complex fluids, and plasma physics. The Poisson bracket in these systems comes from the symmetries, while the Hamiltonian comes from the underlying physics. We view the symmetry of the system as primary, hence the Lie–Poisson bracket is known exactly, whereas the Hamiltonian is regarded as coming from physics and is considered not known, or known approximately. Using this approach, we develop a network based on transformations that exactly preserve the Poisson bracket and the special functions of the Lie–Poisson systems (Casimirs) to machine precision. We present two flavors of such systems: one, where the parameters of transformations are computed from data using a dense neural network (LPNets), and another, where the composition of transformations is used as building blocks (G-LPNets). We also show how to adapt these methods to a larger class of Poisson brackets. We apply the resulting methods to several examples, such as rigid body (satellite) motion, underwater vehicles, a particle in a magnetic field, and others. The methods developed in this paper are important for the construction of accurate data-based methods for simulating the long-term dynamics of physical systems.

Data-based modeling↗

Computational Requirements in Clean Energy and Manufacturing: Summary report of the virtual workshop held on June 28-29, 2021

On June 28–29, 2021, the US Department of Energy’s (DOE’s) Advanced Scientific Computing Research (ASCR) program in the Office of Science convened a workshop with the Energy Efficiency and Renew able Energy (EERE) program offices to assess the future need for advanced computing resources in the areas of clean energy and advanced manufacturing. In part, this discussion served as an update to earlier workshops and townhalls. ASCR is guided by DOE mission needs as it develops research programs, computers, and networks at the leading edge of technologies. As the exascale computing era dawns, technology changes are creating new opportunities for those who must use high-performance computing (HPC) and data systems effectively. The ASCR computing facilities are augmenting their strategy to adapt to changing science needs and emerging technologies and to leverage the utility of exascale computing across the federal government.

97 MATHEMATICS AND COMPUTING↗

Mapping 2-dimensional meshes on 3-dimensional torus

In a L×M×N 3D torus network of computer nodes, a 2-dimensional plane comprising M×N torus network of nodes mapped into M/2 meshes×2*N torus network of nodes. N can be k*M, k is an integer greater than zero, and M and N are even numbers. Each of M/2 mesh of the 2*N torus is contiguous in the 2D plane. Mapping is performed for each of the L planes of the L×M×N 3D torus network. The M/2 meshes are combined with a remaining torus network dimension comprising L planes, the combining creating another 2*N pattern, wherein an L*M/2×2*N communication pattern is created. Application entities are executed according to the mapped L*M/2×2*N communication pattern.

Chen, Dong↗

All Optical Neural Networks for Low Power Edge Computing

We developed a simplistic physics-based model of an all-optical neural network that mimics the encoder part of an autoencoder neural network for image compression. Our approach relies on the generation of a MATLAB-based model for both data compression and decompression and utilizes MATLAB's built-in autoencoder networks in combination with simple propagation of optical fields between layers constituting phase elements via Fourier transform. We optimize the phase elements using the particle swarm optimization technique and using our model, we demonstrate a compression ratio of 25% for 2828-pixel input images containing numeric digits from 0 to 9.

97 MATHEMATICS AND COMPUTING↗