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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Discovering causal structure with reproducing-kernel Hilbert space ε -machines

We merge computational mechanics’ definition of causal states (predictively equivalent histories) with reproducing-kernel Hilbert space (RKHS) representation inference. The result is a widely applicable method that infers causal structure directly from observations of a system’s behaviors whether they are over discrete or continuous events or time. A structural representation—a finite- or infinite-state kernel ϵ-machine—is extracted by a reduced-dimension transform that gives an efficient representation of causal states and their topology. In this way, the system dynamics are represented by a stochastic (ordinary or partial) differential equation that acts on causal states. We introduce an algorithm to estimate the associated evolution operator. Paralleling the Fokker–Planck equation, it efficiently evolves causal-state distributions and makes predictions in the original data space via an RKHS functional mapping. We demonstrate these techniques, together with their predictive abilities, on discrete-time, discrete-value infinite Markov-order processes generated by finite-state hidden Markov models with (i) finite or (ii) uncountably infinite causal states and (iii) continuous-time, continuous-value processes generated by thermally driven chaotic flows. The method robustly estimates causal structure in the presence of varying external and measurement noise levels and for very high-dimensional data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

SpecSims: A Scalable Speculative Tree-based Simulation Cloning Framework for Finite Memory Machines

Simulation cloning is a technique in which cloned simulations whose state spaces differ partially from their parent simulation due to intervening events are spawned at runtime and concurrently advanced. It is a powerful method to carry out what-if analysis by speculatively exploring and evaluating the impact of various permutations of intervening cascade of events. Due to the exponential growth in the number of possible clones even for a small number of distinct intervening events, the practical efficacy of the approach is often severely limited by the maximum available memory of the computing host. In this paper, we introduce a novel speculative simulation cloning framework that executes a simulation cloning campaign capable of efficiently exploring an exponentially large space of clone simulations created by permutation of intervening events under a finite memory constraint. We provide a theoretical analysis of the runtime characteristics of our proposed approach and highlight its novel advantages such as memory-aware and as-long-as-needed execution. Furthermore, in support of our analytical findings and to demonstrate its practical feasibility, we implement a prototype of the cloning framework on a shared memory system and report its performance characteristics in the context of a heat diffusion simulation, and a power grid simulation subject to cascading disruptions from geomagnetic disturbances.

Simulation framework↗
DOE OSTI2026

Origin of Metal-Insulator Transition in Rare-Earth Nickelates

Rare-earth nickelates RNiO3 (R=rare-earth element) undergo coupled structural, metal-insulator, and magnetic changes as temperature is lowered. Because the metal-insulator transition often occurs together with a symmetry-lowering distortion, it is commonly viewed as lattice driven. Here we use QSGW calculations to separate the roles of spin and structure. In the high-symmetry Pbnm phase, imposing spin disproportionation already starts to open an electronic gap, although the undistorted lattice cannot stabilize a full insulating state in both spin channels. In the low-symmetry P21/n phase, removing the spin disproportionation destroys the insulating solution even though the bond disproportionation remains. These tests show that spin disproportionation is the primary electronic driver of gap formation, while structural disproportionation acts as the enabler that allows the inequivalent Ni states to become spatially separated and fully insulating. As an explicit finite-temperature example, machine-learned molecular dynamics for NdNiO3 at 220 K shows that a nominally high-symmetry Pbnm structure dynamically samples local Ni-O bond disproportionation, while retaining Pbnm symmetry on average. This illustrates a general structural channel by which thermal fluctuations in the high-symmetry phase can help stabilize locally spin-disproportionated states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data‐Driven Safety Risk Prediction of Lithium‐Ion Battery

Abstract Inevitable safety issues have pushed battery engineers to become more conservative in battery system design; however, battery‐involved accidents still frequently are reported in headlines. Identifying, understanding, and predicting safety risks have become priorities to further accelerate technology and industry development. However, diverse loading scenarios, significantly varied stress‐induced short circuit mechanisms, and highly coupled mechanical–electrochemical safety behaviors have remained grand challenges. Herein, the safety risk is termed as the probability of the mechanical triggering of an internal short circuit, to reflect the safety related behaviors of lithium‐ion batteries. Based on a mechanical model and experimental results, a sufficient dataset is generated consisting of strain states and their corresponding safety risks, covering both cylindrical and pouch cells, various states of charges, and loading conditions. Machine‐learning tools combined with the established finite element mechanical model are applied to predict the safety risks of the cells. The results achieve a high level of accuracy on the test data (the relative error of the average short circuit prediction deviation is less than 6.2%.). This work underpins the safety risk concept and highlights the promise of physics combined with data‐driven modeling methodology to predict the safety behaviors of energy storage systems.

Jia, Yikai↗
DOE OSTI2024

Bridging the time scale in exascale computing of chemical systems (Final Technical Report)

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0019441. The theme of this project was to develop and apply methods that allowed for the acceleration of atomistic calculations, particularly in challenging areas such as multiphase systems, electrified interfaces, uncertainty estimation, and applications requiring chemical accuracy, which tend to be applications where simulation time is severely bottlenecked by the computational time requirements. Much of the focus was on the application of emerging machine-learning methodologies, although a wide range of methodologies were employed. This report has two major sections. The first focuses on the methodological advances themselves. Within this part, we report a number of major advances, a few examples of which are described here. We report the first machine-learning scheme for the acceleration of electronically grand-canonical calculations (that is, those applicable to electrochemistry). We report new methods of performing transfer learning, in which physics-based priors can be used to provide predictions, often with uncertainty estimates, of images well outside of training sets; we also offer ways to fine-tune these transfer-learning models. We provide a new systematic means to generate and apply minimal training data sets to very large (10,000’s of atoms) systems, with only small training sets appropriate for electronic structure. We developed new methodologies to integrate surface vibrations into surface adsorption calculations. We made advances to the applicability of diffusion Monte Carlo methods to allow (learned) force prediction, finite-size error correction, and force-free means of searching for transition states. We integrated machine-learned atomistic predictions into mechanism generation codes. Additionally, we released new software including AmpTorch, a modernized version of our original atomistic machine-learning code Amp. The second part of this report focuses on the scientific applications that accompanied, and were often enabled by, the methodological advances described earlier. A few examples follow, but full details are in the individual chapters of the report. For example, we developed a general theory of phonon-induced friction on molecular adsorbates. We showed fundamentally how solvent influences the adsorption and desorption process and how it differs from the processes typically involved at the solid–gas interface, making aqueous-phase and electrocatalysis different from traditional thermocatalysis. We examined how metal–insulator and magnetic transitions can be probed, and accelerated exciton dynamics via Frenkel Hamiltonian parameters. We showed that the nearsighted force-training approach, developed within this project, can predict both the stability and reactivity of large nanoparticles, and can also lead to insights on catalyst coverage on binding energies and entropies. These applied studies, which generally integrated with our method development, allowed us to push forward the theoretical understanding of several reaction classes.

08 HYDROGEN↗
DOE OSTI2020

Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene

Experimentally, the thermal gas-phase deazetization of 2,3-diazabicyclo[2.2.1]hept-2-ene (1) results in the loss of N2 and the formation of bicyclo products 3 (exo) and 4 (endo) in a nonstatistical ratio, with preference for the exo product. Here, we report unrestricted M06-2X quasiclassical trajectories initialized from the concerted N2 ejection transition state that were able to replicate the experimental preference to form 3. We found that the 3:4 ratio results from the relative amounts of very fast (ballistic) exotype trajectories versus trajectories that lead to the 1,3-diradical intermediate 2. These quasiclassical trajectories provided a set of transition-state vibrational, velocity, momenta, and geometric features for the machine learning analysis. Additionally, a selection of popular supervised classification algorithms (e.g., random forest) provided poor prediction of trajectory outcomes based on only transition-state vibrational quanta and energy features. However, these machine learning models provided more accurate predictions using atomic velocities and atomic positions, attaining ~70% accuracy using initial conditions and between 85 and 95% accuracy at later reaction time steps. This increased accuracy allowed the feature importance analysis to reveal that, at the later-time analysis, the methylene bridge out-of-plane bending is correlated with trajectory outcomes for the formation of either the exo product or toward the diradical intermediate. Possible reasons for the struggle of machine learning algorithms to classify trajectories based on transition-state features is the heavily overlapping feature values, the finite but very large possible vibrational mode combinations, and the possibility of chaos as trajectories propagate. We examined this chaos by comparing a set of nearly identical trajectories that differed by only a very small scaling of the kinetic energies resulting from the transition-state reaction coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Prediction of Power Measurements Using Adaptive Filters

With the advent of smart grid concept, Internet of Things (IoT) and the deployment of smart meters, the cyberattack threats on power networks have increased due to the use of communication systems that can be accessed by adversaries. Attackers will have the ability to manipulate the outcomes of smart meters which in turn influence the core application of Energy Management System 9EMS): State Estimation (SE). Bad data analytic tools may fail to detect some attacks into measurements. Meanwhile, Machine Learning (ML) solutions have been proposed for detecting False Data Injection (FDI) attacks. However, there is a lack of ML time-series solutions presented in the state-of-the-art that is yet to be complex. In signal processing, time-series solutions do not only consider the signal, but also the statistics of the signal over time. Therefore, in this paper, a machine learning for time-series solutions is presented as an application to model the measurements of the power grid that are used in SE. The presented model takes into account adaptive linear and non-linear filters: Finite Impulse Response (FIR), and Infinite Impulse Response (IIR). The presented models are implemented and performed on the IEEE-118 bus system. The results indicate the advantage of applying those filters over the state-of-the-art machine learning solutions.

Hamad, Khaled↗
DOE OSTI2021

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Gradient flow based phase-field modeling using separable neural networks

Allen–Cahn equation is a reaction–diffusion equation and is widely used for modeling phase separation. Machine learning methods for solving the Allen–Cahn equation in its strong form suffer from inaccuracies in collocation techniques, errors in computing higher-order spatial derivatives, and the large system size required by the space–time approach. To overcome these challenges, we propose solving the gradient flow of the Ginzburg–Landau free energy functional, which is equivalent to the Allen–Cahn equation, thereby avoiding the second-order spatial derivatives associated with the Allen–Cahn equation. A minimizing movement scheme is employed to solve the gradient flow problem, eliminating the complexities of a space–time approach. We utilize a separable neural network that efficiently represents the phase field through low-rank tensor decomposition. As we use the minimizing movement scheme to numerically solve the gradient flow problem, we thus, refer to the proposed method as the Separable Deep Minimizing Movement (SDMM) method. The evaluation of the functional in the minimizing movement scheme using the Gauss quadrature technique bypasses the inaccuracies associated with collocation techniques traditionally used to solve partial differential equations. A hyperbolic tangent transformation is introduced on the phase field prior to the evaluation of the functional to ensure that it remains strictly bounded within the values of the two phases. For this transformation, theoretical guarantee for energy stability of the minimizing movement scheme is established. Our results suggest that this transformation helps to improve the accuracy and efficiency significantly. The proposed method resolves the challenges faced by state-of-the-art machine learning techniques, outperforming them in both accuracy and efficiency. It is also the first machine learning method to achieve an order of magnitude speed improvement over the finite element method. In addition to its formulation and computational implementation, several case studies illustrate the applicability of the proposed method.

42 ENGINEERING↗
DOE OSTI2024

Complexity-calibrated benchmarks for machine learning reveal when prediction algorithms succeed and mislead

Abstract Recurrent neural networks are used to forecast time series in finance, climate, language, and from many other domains. Reservoir computers are a particularly easily trainable form of recurrent neural network. Recently, a “next-generation” reservoir computer was introduced in which the memory trace involves only a finite number of previous symbols. We explore the inherent limitations of finite-past memory traces in this intriguing proposal. A lower bound from Fano’s inequality shows that, on highly non-Markovian processes generated by large probabilistic state machines, next-generation reservoir computers with reasonably long memory traces have an error probability that is at least $$\sim 60\%$$ ∼ 60 % higher than the minimal attainable error probability in predicting the next observation. More generally, it appears that popular recurrent neural networks fall far short of optimally predicting such complex processes. These results highlight the need for a new generation of optimized recurrent neural network architectures. Alongside this finding, we present concentration-of-measure results for randomly-generated but complex processes. One conclusion is that large probabilistic state machines—specifically, large $$\epsilon$$ ϵ -machines—are key to generating challenging and structurally-unbiased stimuli for ground-truthing recurrent neural network architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

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↗
DOE OSTI2025

Framework development for a SAVY-4000 nuclear material storage container structural integrity surveillance tool

Here, this work presents the preliminary design of an automated surveillance tool to assess the health of SAVY-4000 nuclear material storage containers. This tool is designed by training several machine learning (ML) regression models to predict maximum residual stress in plain dents on the container sidewall. The model is trained on an experimentally validated Finite Element Analysis (FEA) model built in Abaqus FEA. The accuracy of each ML model is compared. The potential for application as well as model shortcomings are assessed. Necessary FEA model improvements are outlined and the various ML models are proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Entanglement transitions from restricted Boltzmann machines

The search for novel entangled phases of matter has lead to the recent discovery of a new class of “en- tanglement transitions,” exemplified by random tensor networks and monitored quantum circuits. Most known examples can be understood as some classical ordering transitions in an underlying statistical mechanics model, where entanglement maps onto the free-energy cost of inserting a domain wall. In this paper we study the possibility of entanglement transitions driven by physics beyond such statistical mechanics mappings. Motivated by recent applications of neural-network-inspired variational Ansätze, we investigate under what conditions on the variational parameters these Ansätze can capture an entanglement transition. We study the entanglement scaling of short-range restricted Boltzmann machine (RBM) quantum states with random phases. For uncorrelated random phases, we analytically demonstrate the absence of an entanglement transition and reveal subtle finite-size effects in finite-size numerical simulations. Introducing phases with correlations decaying as 1/r α in real space, we observe three regions with a different scaling of entanglement entropy depending on the exponent α. We study the nature of the transition between these regions, finding numerical evidence for critical behavior. Furthermore, our work establishes the presence of long-range correlated phases in RBM-based wave functions as a required ingredient for entanglement transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Improving climate model coupling through a complete mesh representation: a case study with E3SM (v1) and MOAB (v5.x)

One of the fundamental factors contributing to the spatiotemporal inaccuracy in climate modeling is the mapping of solution field data between different discretizations and numerical grids used in the coupled component models. The typical climate computational workflow involves evaluation and serialization of the remapping weights during the preprocessing step, which is then consumed by the coupled driver infrastructure during simulation to compute field projections. Tools like Earth System Modeling Framework (ESMF) and TempestRemap offer capability to generate conservative remapping weights, while the Model Coupling Toolkit (MCT) that is utilized in many production climate models exposes functionality to make use of the operators to solve the coupled problem. However, such multistep processes present several hurdles in terms of the scientific workflow and impede research productivity. In order to overcome these limitations, we present a fully integrated infrastructure based on the Mesh Oriented datABase (MOAB) library, which allows for a complete description of the numerical grids and solution data used in each submodel. Through a scalable advancing-front intersection algorithm, the supermesh of the source and target grids are computed, which is then used to assemble the high-order, conservative, and monotonicity-preserving remapping weights between discretization specifications. The Fortran-compatible interfaces in MOAB are utilized to directly link the submodels in the Energy Exascale Earth System Model (E3SM) to enable online remapping strategies in order to simplify the coupled workflow process. We demonstrate the superior computational efficiency of the remapping algorithms in comparison with other state-of-the-science tools and present strong scaling results on large-scale machines for computing remapping weights between the spectral element atmosphere and finite volume discretizations on the polygonal ocean grids.

58 GEOSCIENCES↗
DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗
DOE OSTI2025

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗
DOE OSTI2021

Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Accelerating Finite-temperature Kohn-Sham Density Functional Theory\ with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

36 MATERIALS SCIENCE↗