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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Clustering-Based Scenario Generation Framework for Power Market Simulation with Wind Integration

A critical step in stochastic optimization models of power system analysis is to select a set of appropriate scenarios and significant numbers of scenario generation methods exist in the literature. This paper develops a clustering based scenario generation method, which aims to improve the performance of existing scenario generation techniques by grouping a set of correlated wind sites into clusters according to their cross-correlations. Copula based models are utilized to model spatiotemporal correlations and the Gibbs sampling is then used to generate scenarios for day-ahead markets. Our results show that the generated scenarios based on clustered wind sites outperform existing approaches in terms of reliability and sharpness and can reduce the total computational time for scenario generation and reduction significantly. The clustering-based framework can therefore provide a better support for real-world market simulations with high wind penetration.

data visualization↗
DOE OSTI2021

Computational catalyst discovery: Active classification through myopic multiscale sampling

We report the recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words, why invest so much time finding a “best” catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: “What is the set of catalysts that is worth testing experimentally?” Here, we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of DFT calculations. It is an active classification strategy that seeks to classify catalysts as “worth investigating” or “not worth investigating” experimentally. Our results show an ~7–16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Beyond optimization—supervised learning applications in relativistic laser-plasma experiments

We explore the applications of machine learning techniques in relativistic laser-plasma experiments beyond optimization purposes. We predict the beam charge of electrons produced in a laser wakefield accelerator given the laser wavefront change caused by a deformable mirror. Machine learning enables feature analysis beyond merely searching for an optimal beam charge, showing that specific aberrations in the laser wavefront are favored in generating higher beam charges. Supervised learning models allow characterizing the measured data quality as well as recognizing irreproducible data and potential outliers. Furthermore, we also include virtual measurement errors in the experimental data to examine the model robustness under these conditions. This work demonstrates how machine learning methods can benefit data analysis and physics interpretation in a highly nonlinear problem of relativistic laser-plasma interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Coupling 1D xRAGE simulations with machine learning for graded inner shell design optimization in double shell capsules

Advances in machine learning provide the ability to leverage data from expensive simulations of high-energy-density experiments to significantly cut down on computational time and costs associated with the search for optimal target designs. This study presents an application of cutting-edge Bayesian optimization methods to the one-dimensional (1D) design optimization of double shell graded layer targets for inertial confinement fusion experiments. This investigation attempts to reduce hydrodynamic instabilities while retaining high yields for future NIF experiments. Machine learning methods can use predictive physics simulations to identify graded layer designs from within the vast design space that demonstrate high predicted performance, including novel designs with high uncertainty in performance that may hold unexpected promise. By applying machine learning tools to the simulation design, we map the trade-off between 1D yield and instability, specifically isolating parameter ranges, which maintain high performance while showing significantly improved Rayleigh–Taylor stability over the point design. Furthermore, the groundwork laid in this study will be a useful design tool for future NIF experiments with graded layer targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Learning effective stochastic differential equations from microscopic simulations: Linking stochastic numerics to deep learning

We identify effective stochastic differential equations (SDEs) for coarse observables of fine-grained particle- or agent-based simulations; these SDEs then provide useful coarse surrogate models of the fine scale dynamics. We approximate the drift and diffusivity functions in these effective SDEs through neural networks, which can be thought of as effective stochastic ResNets. The loss function is inspired by, and embodies, the structure of established stochastic numerical integrators (here, Euler–Maruyama and Milstein); our approximations can thus benefit from backward error analysis of these underlying numerical schemes. They also lend themselves naturally to “physics-informed” gray-box identification when approximate coarse models, such as mean field equations, are available. Existing numerical integration schemes for Langevin-type equations and for stochastic partial differential equations can also be used for training; we demonstrate this on a stochastically forced oscillator and the stochastic wave equation. Our approach does not require long trajectories, works on scattered snapshot data, and is designed to naturally handle different time steps per snapshot. We consider both the case where the coarse collective observables are known in advance, as well as the case where they must be found in a data-driven manner.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neural network surrogate models for equations of state

Equation of state (EOS) data provide necessary information for accurate multiphysics modeling, which is necessary for fields such as inertial confinement fusion. Here, we suggest a neural network surrogate model of energy and entropy and use thermodynamic relationships to derive other necessary thermodynamic EOS quantities. We incorporate phase information into the model by training a phase classifier and using phase-specific regression models, which improves the modal prediction accuracy. Our model predicts energy values to 1% relative error and entropy to 3.5% relative error in a log-transformed space. Although sound speed predictions require further improvement, the derived pressure values are accurate within 10% relative error. Our results suggest that neural network models can effectively model EOS for inertial confinement fusion simulation applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules

Bayesian optimization has shown promise for the design optimization of inertial confinement fusion targets. Specifically, in Vazirani et al. [Phys. Plasmas 28 , 122709 (2021)], optimal designs for double shell capsules with graded inner shells were identified using one-dimensional xRAGE simulation yield calculations. While the machine learning models were able to accurately learn and predict one-dimensional simulation target performance, using simulations with higher fidelity would improve design optimization and better match with the expected experimental performance. However, higher fidelity physics modeling, i.e., two-dimensional xRAGE simulations, requires significantly larger computational time/cost, usually at least an order of magnitude, in comparison with one-dimensional simulations. This study presents a multi-fidelity Bayesian optimization, in which the machine learning model leverages low-fidelity (one-dimensional xRAGE) and high-fidelity (two-dimensional xRAGE) simulations to more accurately predict “pre-shot” target performance with respect to the expected experimental performance. By building a multi-fidelity Bayesian optimization framework coupled with xRAGE, the low-fidelity and high-fidelity simulations are able to inform one another, such that we have: (1) improved physics modeling in comparison with using low-fidelity simulations alone, (2) reduced computational time/cost in comparison with using high-fidelity simulations alone, and (3) more confidence in the expected performance of optimized targets during real-world experiments. In the future, we plan to use this robust multi-fidelity Bayesian optimization methodology to expedite the design of graded inner shells further and eventually full capsules as a part of the current double shell campaign at the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

ET-AL: Entropy-targeted active learning for bias mitigation in materials data

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Automated Bayesian high-throughput estimation of plasma temperature and density from emission spectroscopy

Here, this paper introduces a novel approach for automated high-throughput estimation of plasma temperature and density using atomic emission spectroscopy, integrating Bayesian inference with sophisticated physical models. We provide an in-depth examination of Bayesian methods applied to the complexities of plasma diagnostics, supported by a robust framework of physical and measurement models. Our methodology is demonstrated using experimental observations in the field of magneto-inertial fusion, focusing on individual and sequential shot analyses of the Plasma Liner Experiment at LANL. The results demonstrate the effectiveness of our approach in enhancing the accuracy and reliability of plasma parameter estimation and in using the analysis to reveal the deep hidden structure in the data. This study not only offers a new perspective of plasma analysis but also paves the way for further research and applications in nuclear instrumentation and related domains.

Bayesian inference↗
DOE OSTI2025

Exploring scenarios for enhanced fuel compression and performance on the National Ignition Facility with machine-learning-aided design techniques

Recent fusion experiments on the National Ignition Facility (NIF) have achieved ignition, producing multi-MJ fusion yields for input laser energies of roughly 2 MJ [Abu-Shawareb et al., Phys. Rev. Lett. 132, 065102 (2024)]. Building on the success of the target designs that have achieved ignition, we explore new implosion scenarios predicted to generate significantly more compression of the dense DT ice layer and correspondingly higher yields while preserving many of the key physics characteristics of present-day ignition designs. Our main result is a novel 3-shock implosion scheme that effectively minimizes the shock-induced entropy in the dense, accelerating DT shell and maximizes the resulting fuel compression subject to a fixed leading shock strength consistent with present-day ignition experiments, which is necessary to melt the crystalline high-density carbon ablator. Compared to the first NIF experiment to fulfill Lawson's ignition criterion, shot N210808 [Abu-Shawareb et al., Phys. Rev. Lett. 129, 075001 (2022)], our design exhibits a 40% increase in simulated peak areal density (ρR) and a 5× increase in 1D fusion yield using a 4% lighter ablator and identical DT payloads. We also present a complete integrated 2D hohlraum design and laser pulse specifications capable of generating the desired 3-shock drive and maintaining control of the low-mode capsule implosion symmetry, where the increase in simulated 2D yield relative to N210808 is > 10×. This new implosion regime was discovered with help from a machine-learning-enabled capsule design optimization framework. We outline the workflow this automated tool uses to identify improved design candidates by running several rounds of capsule simulations, constructing a surrogate model mapping input variations to key physics output quantities, and querying the resulting statistical model to propose adjustments to the x-ray drive and capsule to reach a set of physics objectives prescribed by the designer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Approaching hydro-equivalent ignition in laser direct-drive via target design optimization using novel statistical modeling

Laser direct-drive offers significant advantages in terms of target simplicity, improved energy coupling, and large fuel masses over indirect drive. However, performance degradations from hydrodynamic and laser-plasma instabilities seeded and driven by the direct illumination pose limitations on the parameter space available for achieving ignition. In this paper, new design improvements are identified to forge a path forward for a hydro-equivalent ignition demonstration. The first is related to a new formulation of the statistical model (SM) used to accurately predict target performance directly from input parameters such as laser pulse shape and target specifications. This new SM formulation provides direct guidance on target dimensions and laser beam-to-target radius to achieve the highest fusion yield on the OMEGA laser. The second improvement comes from cooling the deuterium–tritium (DT) ice layer below the triple point right before shot time leading to lower DT vapor densities and higher convergence. Guided by these design improvements, a Bayesian optimization algorithm was used to design an implosion that is predicted to closely approach a Lawson triple product that hydrodynamically scales to ignition if equivalent laser–target coupling is achieved at laser energies typical of the National Ignition Facility.

Deuterium↗
DOE OSTI2025

Active deep kernel learning of molecular properties from structural embeddings

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for molecular discovery using deep kernel learning (DKL), demonstrated on the QM9 dataset. DKL links structural embeddings directly to properties, creating organized latent spaces that prioritize relevant property information. By iteratively recalculating embedding vectors in alignment with target properties, DKL uncovers concentrated maxima representing key molecular properties and reveals unexplored regions with potential for innovation. This approach underscores DKL’s potential in advancing molecular research and discovery.

Artificial neural networks↗
DOE OSTI2026

Efficient Optimization of Plasma Radiation Detector Configurations using Imperfect Inference Models

The configurations of instruments fielded on an experiment affect the amount of information captured and the quality of subsequent inference. Here, we investigate the problem of optimizing plasma x-ray radiation detectors in a magneto-inertial fusion experiment at Sandia National Laboratories. It is impossible to directly measure properties such as the temperature of the thermonuclear fusion plasma produced in these experiments because of the extreme environment and destructive nature of the experiment. Among other diagnostics, several detectors are placed with significant standoff from the fusion target to capture the x-rays emitted by the fusion plasma, which can be used to infer some of its properties. To optimize the configuration of these detectors, a high-fidelity model (HFM) is used for simulating outputs and a low-fidelity model (LFM) is used for inference. We develop methods based on A- and L-optimality criteria that are efficient to compute while explicitly accounting for the discrepancy between the HFM and the LFM. The method allows us to find detector configurations that perform similarly to or better than the configuration obtained using an existing sampling-based optimization method while decreasing computational time by a factor of 50. Supplementary materials for this article are available online, including a standardized description of the materials available for reproducing the work.

Bayesian optimization↗
DOE OSTI2023

Computational budget optimization for Bayesian parameter estimation in heavy-ion collisions

Abstract Bayesian parameter estimation provides a systematic approach to compare heavy-ion collision models with measurements, leading to constraints on the properties of nuclear matter with proper accounting of experimental and theoretical uncertainties. Aside from statistical and systematic model uncertainties, interpolation uncertainties can also play a role in Bayesian inference, if the model’s predictions can only be calculated at a limited set of model parameters. This uncertainty originates from using an emulator to interpolate the model’s prediction across a continuous space of parameters. In this work, we study the trade-offs between the emulator (interpolation) and statistical uncertainties. We perform the analysis using spatial eccentricities from the T R ENTo model of initial conditions for nuclear collisions. Given a fixed computational budget, we study the optimal compromise between the number of parameter samples and the number of collisions simulated per parameter sample. For the observables and parameters used in the present study, we find that the best constraints are achieved when the number of parameter samples is slightly smaller than the number of collisions simulated per parameter sample.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Stochastic and a posteriori optimization to mitigate coil manufacturing errors in stellarator design

Abstract It was recently shown in Wechsung et al (2022 Proc. Natl Acad. Sci. USA 119 e2202084119) that there exist electromagnetic coils that generate magnetic fields, which are excellent approximations to quasi-symmetric fields and have very good particle confinement properties. Using a Gaussian process-based model for coil perturbations, we investigate the impact of manufacturing errors on the performance of these coils. We show that even fairly small errors result in noticeable performance degradation. While stochastic optimization yields minor improvements, it is not possible to mitigate these errors significantly. As an alternative to stochastic optimization, we then formulate a new optimization problem for computing optimal adjustments of the coil positions and currents without changing the shapes of the coil. These a-posteriori adjustments are able to reduce the impact of coil errors by an order of magnitude, providing a new perspective for dealing with manufacturing tolerances in stellarator design.

Physics↗
DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗
DOE OSTI2022

Nuclear data covariances are critical input to determine upper sub-critical limits and to design experiments to increase it [Slides]

This presentation discusses how Upper Subcritical Limits (USL) are key parameters to determine operational limits in nuclear criticality safety evaluations. It also discusses an example of plutonium casting operation using tantalum at LANL PF-4. The Whisper tool at Los Alamos relies on many inputs, including covariance data, leading the presentation to ask if an existing benchmark data be used in Whisper to adjust nuclear data and covariances to justify a higher USL. If not, Whisper can be used to help design an optimal new benchmark experiment. The presentation also seeks to determine what the possible impacts are on USL and operational limits for plutonium casting. In conclusion, nuclear data covariances are used for by Whisper for: GSSL adjustment of nuclear data and covariances, identification of most similar existing benchmark experiments to application, simulation of Upper Subcritical Limit of application, and input to optimization techniques for designing most appropriate new benchmark experiment(s) to meet requirements. This requires a complete set of nuclear data covariances, benchmarks and k-effective sensitivity profiles (for both benchmarks and applications). The presentation concludes by asking if end users should trust results that depend on current covariance data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗