Search NASA⌕ Search

SEARCH · Search NASA

Results for “Kernel methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to compute the free energy, atomic forces, and pressure, in conjunction with a linear regression model between the internal and free energies to compute the internal energy, with all training data generated from Kohn–Sham density functional theory (DFT). We verify the accuracy of the formalism by comparing the Hugoniot for carbon with recent Kohn–Sham DFT results in the literature. In so doing, we demonstrate that Kohn–Sham calculations for the Hugoniot can be accelerated by up to two orders of magnitude, while retaining ab initio accuracy. We apply this framework to calculate the Hugoniots of 14 materials in the FPEOS database, comprising 9 single elements and 5 compounds, between temperatures of 10 kK and 2 MK. We find good agreement with first principles results in the literature while providing tighter error bars. In addition, we confirm that the inter-element interaction in compounds decreases with temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Learning to classify quantum phases of matter with a few measurements

We study the identification of quantum phases of matter, at zero temperature, when only part of the phase diagram is known in advance. Following a supervised learning approach, we show how to use our previous knowledge to construct an observable capable of classifying the phase even in the unknown region. By using a combination of classical and quantum techniques, such as tensor networks, kernel methods, generalization bounds, quantum algorithms, and shadow estimators, we show that, in some cases, the certification of new ground states can be obtained with a polynomial number of measurements. An important application of our findings is the classification of the phases of matter obtained in quantum simulators, e.g. cold atom experiments, capable of efficiently preparing ground states of complex many-particle systems and applying simple measurements, e.g. single qubit measurements, but unable to perform a universal set of gates.

quantum machine learning↗
DOE OSTI2023

Quantum Kerr learning

Quantum machine learning is a rapidly evolving field of research that could facilitate important applications for quantum computing and also significantly impact data-driven sciences. In our work, based on various arguments from complexity theory and physics, we demonstrate that a single Kerr mode can provide some 'quantum enhancements' when dealing with kernel-based methods. Using kernel properties, neural tangent kernel theory, first-order perturbation theory of the Kerr non-linearity, and non-perturbative numerical simulations, we show that quantum enhancements could happen in terms of convergence time and generalization error. Furthermore, we make explicit indications on how higher-dimensional input data could be considered. Finally, we propose an experimental protocol, that we call quantum Kerr learning, based on circuit QED.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Many-body expansion based machine learning models for octahedral transition metal complexes

Abstract Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simplest forms, graph-based models do not include any 3D information and are unable to distinguish stereoisomers such as those arising from different orderings of ligands around a metal center in coordination complexes. In this work we present a modification to revised autocorrelation descriptors, a molecular graph featurization method, for predicting spin state dependent properties of octahedral transition metal complexes (TMCs). Inspired by analytical semi-empirical models for TMCs, the new modeling strategy is based on the many-body expansion (MBE) and allows one to tune the captured stereoisomer information by changing the truncation order of the MBE. We present the necessary modifications to include this approach in two commonly used ML methods, kernel ridge regression and feed-forward neural networks. On a test set composed of all possible isomers of binary TMCs, the best MBE models achieve mean absolute errors (MAEs) of 2.75 kcal mol −1 on spin-splitting energies and 0.26 eV on frontier orbital energy gaps, a 30%–40% reduction in error compared to models based on our previous approach. We also observe improved generalization to previously unseen ligands where the best-performing models exhibit MAEs of 4.00 kcal mol −1 (i.e. a 0.73 kcal mol −1 reduction) on the spin-splitting energies and 0.53 eV (i.e. a 0.10 eV reduction) on the frontier orbital energy gaps. Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.

Meyer, Ralf (ORCID:0000000322360261)↗
DOE OSTI2011

Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions

We have developed a stable and efficient kernel method to compute thermal transport in open systems, based on the scattering-matrix approach. This method is applied to compute the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have found that beyond a threshold diameter of 7 nm, transmission spectra and contact conductances scale with the cross section of the contact surface, whereas deviations from this general trend are observed in thinner wires. This result allows us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those tractable with atomistic simulations, and indicate the characteristic size beyond which atomistic systems can in principle be treated accurately by mean-field theories. Our calculations also elucidate how dimensionality reduction and shape affect interfacial heat transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Traffic Control via Connected and Automated Vehicles (CAVs): An Open-Road Field Experiment with 100 CAVs

The CIRCLES project aims to reduce instabilities in traffic flow, which are naturally occurring phenomena due to human driving behavior. Also called “phantom jams” or “stop-and-go waves,” these instabilities are a significant source of wasted energy. Toward this goal, the CIRCLES project designed a control system, referred to as the MegaController by the CIRCLES team, that could be deployed in real traffic. Our field experiment, the MegaVanderTest (MVT), leveraged a heterogeneous fleet of 100 longitudinally controlled vehicles as Lagrangian traffic actuators, each of which ran a controller with the architecture described in this article. The MegaController is a hierarchical control architecture that consists of two main layers. The upper layer is called the Speed Planner and is a centralized optimal control algorithm. It assigns speed targets to the vehicles, conveyed through the LTE cellular network. The lower layer is a control layer, running on each vehicle. It performs local actuation by overriding the stock adaptive cruise controller, using the stock onboard sensors. The Speed Planner ingests live data feeds provided by third parties as well as data from our own control vehicles and uses both to perform the speed assignment. The architecture of the Speed Planner allows for the modular use of standard control techniques, such as optimal control, model predictive control (MPC), kernel methods, and others. The architecture of the local controller allows for the flexible implementation of local controllers. Corresponding techniques include deep reinforcement learning (RL), MPC, and explicit controllers. Depending on the vehicle architecture, all onboard sensing data can be accessed by the local controllers or only some. Likewise, control inputs vary across different automakers, with inputs ranging from torque or acceleration requests for some cars to electronic selection of adaptive cruise control (ACC) setpoints in others. The proposed architecture technically allows for the combination of all possible settings proposed previously, that is {Speed Planner algorithms} × {local Vehicle Controller algorithms} × {full or partial sensing} × {torque or speed control}. As a result, most configurations were tested throughout the ramp up to the MegaVandertest (MVT).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Study of the influence of the parameters of an experiment on the simulation of pole figures of polycrystalline materials using electron microscopy

A two-dimensional mathematical model of a polycrystalline sample and an experiment on electron backscattering diffraction (EBSD) is considered. The measurement parameters are taken to be the scanning step and threshold grain-boundary angle. Discrete pole figures for materials with hexagonal symmetry have been calculated based on the results of the model experiment. Discrete and smoothed (by the kernel method) pole figures of the model sample and the samples in the model experiment are compared using homogeneity criterion χ{sup 2}, an estimate of the pole figure maximum and its coordinate, a deviation of the pole figures of the model in the experiment from the sample in the space of L{sub 1} measurable functions, and the RP-criterion for estimating the pole figure errors. Is is shown that the problem of calculating pole figures is ill-posed and their determination with respect to measurement parameters is not reliable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Modeling the Nonlinear Rheology of Polymer Additive Manufacturing

This report summarizes molecular and continuum simulation studies focused on developing physics - based predictive models for the evolution of polymer molecular order during the nonlinear processing flows of additive manufacturing. Our molecular simulations of polymer elongation flows identified novel mechanisms of fluid dissipation for various polymer architectures that might be harnessed to enhance material processability. In order to predict the complex thermal and flow history of polymer realistic additive manufacturing processes, we have developed and deployed a high - performance mesh - free hydrodynamics module in Sandia's LAMMPS software. This module called RHEO – short for Reproducing Hydrodynamics and Elastic Objects – hybridizes an updated - Lagrange reproducing - kernel method for complex fluids with a bonded particle method (BPM) to capture solidification and solid objects in multiphase flows. In combination, our two methods allow rapid, multiscale characterization of the hydrodynamics and molecular evolution of polymers in realistic processing geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Classification Using Support Vector Machines with Uncertainty Quantification

Binary classification using machine learning is needed to address engineering problems such as identifying passing/failing parts based on measured features from aging hardware. In these classifications, providing the uncertainty of each prediction is essential to support engineering decision making. One popular classifier is the support vector machine (SVM). There are many variations, with the simplest being a linear division between two classes with a hyperplane. Kernel methods can be implement

Taylor, Sofia Nitsche↗
DOE OSTI2024

"Traffic Control via Connected and Automated Vehicles: An Open-Road Field Experiment with 100 CAVs"

The CIRCLES project aims to reduce instabilities in traffic flow, which are naturally occurring phenomena due to human driving behavior. These "phantom jams" or "stop-and-go waves,"are a significant source of wasted energy. Toward this goal, the CIRCLES project designed a control system referred to as the MegaController by the CIRCLES team, that could be deployed in real traffic. Our field experiment leveraged a heterogeneous fleet of 100 longitudinally-controlled vehicles as Lagrangian traffic actuators, each of which ran a controller with the architecture described in this paper. The MegaController is a hierarchical control architecture, which consists of two main layers. The upper layer is called Speed Planner, and is a centralized optimal control algorithm. It assigns speed targets to the vehicles, conveyed through the LTE cellular network. The lower layer is a control layer, running on each vehicle. It performs local actuation by overriding the stock adaptive cruise controller, using the stock on-board sensors. The Speed Planner ingests live data feeds provided by third parties, as well as data from our own control vehicles, and uses both to perform the speed assignment. The architecture of the speed planner allows for modular use of standard control techniques, such as optimal control, model predictive control, kernel methods and others, including Deep RL, model predictive control and explicit controllers. Depending on the vehicle architecture, all onboard sensing data can be accessed by the local controllers, or only some. Control inputs vary across different automakers, with inputs ranging from torque or acceleration requests for some cars, and electronic selection of ACC set points in others. The proposed architecture allows for the combination of all possible settings proposed above. Most configurations were tested throughout the ramp up to the MegaVandertest.

Lee, Jonathan↗
DOE OSTI2016

SU-F-T-450: The Investigation of Radiotherapy Quality Assurance and Automatic Treatment Planning Based On the Kernel Density Estimation Method

Purpose: To develop a fast automatic algorithm based on the two dimensional kernel density estimation (2D KDE) to predict the dose-volume histogram (DVH) which can be employed for the investigation of radiotherapy quality assurance and automatic treatment planning. Methods: We propose a machine learning method that uses previous treatment plans to predict the DVH. The key to the approach is the framing of DVH in a probabilistic setting. The training consists of estimating, from the patients in the training set, the joint probability distribution of the dose and the predictive features. The joint distribution provides an estimation of the conditional probability of the dose given the values of the predictive features. For the new patient, the prediction consists of estimating the distribution of the predictive features and marginalizing the conditional probability from the training over this. Integrating the resulting probability distribution for the dose yields an estimation of the DVH. The 2D KDE is implemented to predict the joint probability distribution of the training set and the distribution of the predictive features for the new patient. Two variables, including the signed minimal distance from each OAR (organs at risk) voxel to the target boundary and its opening angle with respect to the origin of voxel coordinate, are considered as the predictive features to represent the OAR-target spatial relationship. The feasibility of our method has been demonstrated with the rectum, breast and head-and-neck cancer cases by comparing the predicted DVHs with the planned ones. Results: The consistent result has been found between these two DVHs for each cancer and the average of relative point-wise differences is about 5% within the clinical acceptable extent. Conclusion: According to the result of this study, our method can be used to predict the clinical acceptable DVH and has ability to evaluate the quality and consistency of the treatment planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Initial Simulations of Empty Room Collapse and Reconsolidation at the Waste Isolation Pilot Plant

The Waste Isolation Pilot Plant (WIPP) is a geologic repository for defense-related nuclear waste. If left undisturbed, the virtually impermeable rock salt surrounding the repository will isolate the nuclear waste from the biosphere. If humans accidentally intrude into the repository in the future, then the likelihood of a radionuclide release to the biosphere will depend significantly on the porosity and permeability of the repository itself. Room ceilings and walls at the WIPP tend to collapse over time, causing rubble piles to form on floors of empty rooms. The surrounding rock formation will gradually compact these rubble piles until they eventually become solid salt, but the length of time for a rubble pile to reach a certain porosity and permeability is unknown. This report details the first efforts to build models to predict the porosity and permeability evolution of an empty room as it closes. Conventional geomechanical numerical methods would struggle to model empty room collapse and rubble pile consolidation, so three different meshless methods, the Immersed Isogeometric Analysis Meshfree, Reproducing Kernel Particle Method (RKPM), and the Conformal Reproducing Kernel method, were assessed. First, the meshless methods and the finite element method each simulated gradual room closure, without ceiling or wall collapse. All three methods produced equivalent room closure predictions with comparable computational speed. Second, the Immersed Isogeometric Analysis Meshfree method and RKPM simulated two-dimensional empty room collapse and rubble pile consolidation. Both methods successfully simulated large viscoplastic deformations, fracture, and rubble pile rearrangement to produce qualitatively realistic results. In addition to geomechanical simulations, the flow channels in damaged salt and crushed salt were measured using micro-computed tomography, and input into a computational fluid dynamics simulation to predict the salt's permeability. Although room for improvement exists, the current simulation approaches appear promising.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2011

A Fourier-series-based kernel-independent fast multipole method

We present in this paper a new kernel-independent fast multipole method (FMM), named as FKI-FMM, for pairwise particle interactions with translation-invariant kernel functions. FKI-FMM creates, using numerical techniques, sufficiently accurate and compressive representations of a given kernel function over multi-scale interaction regions in the form of a truncated Fourier series. It provides also economic operators for the multipole-to-multipole, multipole-to-local, and local-to-local translations that are typical and essential in the FMM algorithms. The multipole-to-local translation operator, in particular, is readily diagonal and does not dominate in arithmetic operations. FKI-FMM provides an alternative and competitive option, among other kernel-independent FMM algorithms, for an efficient application of the FMM, especially for applications where the kernel function consists of multi-physics and multi-scale components as those arising in recent studies of biological systems. We present the complexity analysis and demonstrate with experimental results the FKI-FMM performance in accuracy and efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neural Network Enhanced RKPM for Electrochemical-Mechanical Coupled Damage Modeling of Energy Storage Materials

Energy storage materials undergo significant charge cycling, which makes understanding their reliability and durability fundamental in predicting performance and service life. Strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking, largely along material interfaces and grain boundaries. For Li-ion batteries, for example, lithium moving between electrodes during charging and discharging process causes expansion and contraction of grains, and the strongly anisotropic and nonlinearly [Li]-dependent grain material properties can cause grains to expand into and contract away from each other, leading to chemo-mechanical cracking. In the first part of this work, a RKPM based computational framework for solving the coupled solid-phase lithium conservation with Fickian diffusion and the lithium concentration dependent anisotropic mechanical problem subjected to a highly nonlinear Butler-Volmer boundary condition is introduced. The choice of RKPM completeness conditions for lithium concentration and mechanical deformation fields, and the variational consistency condition for the domain integration of the coupled problem is first determined. In the second part of this work, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1] is leveraged to accurately capture damage and crack propagation throughout the material, by learning the location, orientation, and sharpness of discontinuity while allowing for a coarser nodal distribution than that is necessary for capturing sharp solution transitions using traditional mesh-based methods. NN-RKPM is used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure.

damage modeling↗
DOE OSTI2024

Multiphysics Degradation Modeling of Energy Storage Materials via RKPM with a Neural Network-Enhancement

In energy storage materials, strong electrochemical-mechanical coupling and highly anisotropic material properties contribute to the formation and propagation of micro-cracking during charge/discharge cycling, resulting in reduced performance and service life. A coupled electro-chemo-mechanical reproducing kernel particle method (RKPM) formulation is developed, and a patch-test is formulated to certify optimal convergence of the proposed RKPM method for the coupled physics system. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based model construction by RKPM is then used to represent the complex material microstructures for modeling the coupled physics of these systems. Further, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1, 2] is introduced to effectively model damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022. [2] Baek, J., Chen, J. S., "A Neural Network-Based Enrichment of Reproducing Kernel Approximation for Modeling Brittle Fracture", Computer Methods in Applied Mechanics and Engineering Vol. 410, 116590, 2024.

electro-chemo-mechanical coupling↗
DOE OSTI2013

Investigation of various energy deposition kernel refinements for the convolution/superposition method

Purpose: Several simplifications used in clinical implementations of the convolution/superposition (C/S) method, specifically, density scaling of water kernels for heterogeneous media and use of a single polyenergetic kernel, lead to dose calculation inaccuracies. Although these weaknesses of the C/S method are known, it is not well known which of these simplifications has the largest effect on dose calculation accuracy in clinical situations. The purpose of this study was to generate and characterize high-resolution, polyenergetic, and material-specific energy deposition kernels (EDKs), as well as to investigate the dosimetric impact of implementing spatially variant polyenergetic and material-specific kernels in a collapsed cone C/S algorithm.Methods: High-resolution, monoenergetic water EDKs and various material-specific EDKs were simulated using the EGSnrc Monte Carlo code. Polyenergetic kernels, reflecting the primary spectrum of a clinical 6 MV photon beam at different locations in a water phantom, were calculated for different depths, field sizes, and off-axis distances. To investigate the dosimetric impact of implementing spatially variant polyenergetic kernels, depth dose curves in water were calculated using two different implementations of the collapsed cone C/S method. The first method uses a single polyenergetic kernel, while the second method fully takes into account spectral changes in the convolution calculation. To investigate the dosimetric impact of implementing material-specific kernels, depth dose curves were calculated for a simplified titanium implant geometry using both a traditional C/S implementation that performs density scaling of water kernels and a novel implementation using material-specific kernels.Results: For our high-resolution kernels, we found good agreement with the Mackie et al. kernels, with some differences near the interaction site for low photon energies (<500 keV). For our spatially variant polyenergetic kernels, we found that depth was the most dominant factor affecting the pattern of energy deposition; however, the effects of field size and off-axis distance were not negligible. For the material-specific kernels, we found that as the density of the material increased, more energy was deposited laterally by charged particles, as opposed to in the forward direction. Thus, density scaling of water kernels becomes a worse approximation as the density and the effective atomic number of the material differ more from water. Implementation of spatially variant, polyenergetic kernels increased the percent depth dose value at 25 cm depth by 2.1%–5.8% depending on the field size, while implementation of titanium kernels gave 4.9% higher dose upstream of the metal cavity (i.e., higher backscatter dose) and 8.2% lower dose downstream of the cavity.Conclusions: Of the various kernel refinements investigated, inclusion of depth-dependent and metal-specific kernels into the C/S method has the greatest potential to improve dose calculation accuracy. Implementation of spatially variant polyenergetic kernels resulted in a harder depth dose curve and thus has the potential to affect beam modeling parameters obtained in the commissioning process. For metal implants, the C/S algorithms generally underestimate the dose upstream and overestimate the dose downstream of the implant. Implementation of a metal-specific kernel mitigated both of these errors.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Computing the QRPA level density with the finite amplitude method

Here, we describe a new algorithm to calculate the vibrational nuclear level density of an atomic nucleus. Fictitious perturbation operators that probe the response of the system are generated by drawing their matrix elements from some probability distribution function. We use the Finite Amplitude Method to explicitly compute the response for each such sample. With the help of the Kernel Polynomial Method, we build an estimator of the vibrational level density and provide the upper bound of the relative error in the limit of infinitely many random samples. The new algorithm can give accurate estimates of the vibrational level density. Since it is based on drawing multiple samples of perturbation operators, its computational implementation is naturally parallel and scales like the number of available processing units.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗