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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Discovering mechanisms for materials microstructure optimization via reinforcement learning of a generative model

Abstract The design of materials structure for optimizing functional properties and potentially, the discovery of novel behaviors is a keystone problem in materials science. In many cases microstructural models underpinning materials functionality are available and well understood. However, optimization of average properties via microstructural engineering often leads to combinatorically intractable problems. Here, we explore the use of the reinforcement learning (RL) for microstructure optimization targeting the discovery of the physical mechanisms behind enhanced functionalities. We illustrate that RL can provide insights into the mechanisms driving properties of interest in a 2D discrete Landau ferroelectrics simulator. Intriguingly, we find that non-trivial phenomena emerge if the rewards are assigned to favor physically impossible tasks, which we illustrate through rewarding RL agents to rotate polarization vectors to energetically unfavorable positions. We further find that strategies to induce polarization curl can be non-intuitive, based on analysis of learned agent policies. This study suggests that RL is a promising machine learning method for material design optimization tasks, and for better understanding the dynamics of microstructural simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Large-scale scenarios of electric vehicle charging with a data-driven model of control

Transportation electrification is forecast to bring millions of new electric vehicles to roads worldwide this decade. Planning to support those vehicles depends on detailed scenarios of their electricity demand in both uncontrolled and controlled or smart charging scenarios. In this work, we present a novel modeling approach to enable rapid generation of demand estimates that represent the impact of controlled charging for large-scale scenarios with millions of individual drivers. To model the effect of load modulation control on aggregate charging profiles, we propose a novel machine learning approach that replaces traditional optimization approaches. We demonstrate its performance modeling workplace charging control under a range of electricity rate schedules, achieving small errors (2.5%–4.5%) while accelerating computations by more than 4000 times. To generate the uncontrolled charging demand for scenarios with residential, workplace, and public charging we use statistical representations of a large data set of real charging sessions. We demonstrate the methodology by generating diverse sets of scenarios for California's charging demand in 2030 which consider multiple charging segments and controls, each run locally in under 50 s. We further demonstrate support for rate design by modeling the large-scale impact of a new, custom rate schedule for workplace charging.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Autonomous convergence of STM control parameters using Bayesian optimization

Scanning tunneling microscopy (STM) is a widely used tool for atomic imaging of novel materials and their surface energetics. However, the optimization of the imaging conditions is a tedious process due to the extremely sensitive tip–surface interaction, thus limiting the throughput efficiency. In this paper, we deploy a machine learning (ML)-based framework to achieve optimal atomically resolved imaging conditions in real time. The experimental workflow leverages the Bayesian optimization (BO) method to rapidly improve the image quality, defined by the peak intensity in the Fourier space. The outcome of the BO prediction is incorporated into the microscope controls, i.e., the current setpoint and the tip bias, to dynamically improve the STM scan conditions. We present strategies to either selectively explore or exploit across the parameter space. As a result, suitable policies are developed for autonomous convergence of the control parameters. The ML-based framework serves as a general workflow methodology across a wide range of materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Optimal Balance of Privacy and Utility with Differential Privacy Deep Learning Frameworks

As the number of online services has increased, the amount of sensitive data being recorded is rising. Simultaneously, the decision-making process has improved by using the vast amounts of data, where machine learning has transformed entire industries. This paper addresses the development of optimal private deep neural networks and discusses the challenges associated with this task. We focus on differential privacy implementations and finding the optimal balance between accuracy and privacy, benefits and limitations of existing libraries, and challenges of applying private machine learning models in practical applications. Our analysis shows that learning rate, and privacy budget are the key factors that impact the results, and we discuss options for these settings.

Kotevska, Olivera↗
DOE OSTI2022

ML4Geo: Machine Learning based Well Design to Enhance Unconventional Energy Production

This project aimed at using artificial intelligence and machine learning methods to improve oil and gas operations. On the machine learning front, this focused on the development of differentiable programming methods that are relevant in this application area, such as incorporating physical simulations into machine learning workflows. On the oil and gas front, the focus was on optimizing well performance.

02 PETROLEUM↗
NASA NTRSDate not supplied

End-To-End Uncertainty Quantification with Analytical Derivatives for Design Under Uncertainty

Uncertainty quantification (UQ) is a rapidly growing and evolving discipline, especially within the aerospace community. Performing analysis with UQ can provide decision makers with a wealth of information about a candidate design. However, the value of UQ is fully realized when the information gained during UQ analysis is leveraged in a feedback loop of a design optimization process, often referred to as design under uncertainty. Although design under uncertainty can be a powerful risk mitigation technique, there are a number of roadblocks that prevent its implementation. Two primary factors are computational costs and added complexity of the analysis. High fidelity simulations on the order tens of uncertain variables quickly become computationally infeasible. Also, implementing UQ into an existing multidisciplinary design and optimization (MDO) process often requires extensive knowledge of the UQ methods and careful treatment of the problem formulation. The objective of this work is to address these two primary roadblocks and enable practitioners to efficiently perform design under uncertainty with limited knowledge of the UQ discipline. Methods outlined in this paper demonstrate MDO incorporating UQ into the design process, leveraging an analytic derivative tool chain through the entire optimization. The proposed approach leverages machine learning techniques to generate a differentiable confidence interval output from polynomial chaos models. This technique, coupled with the incorporation of analytical derivatives through the Polynomial Chaos Expansion (PCE) process, eliminates the need to estimate derivatives which are usually obtained from finite difference, complex step, or similar methods. Developing a differentiable confidence interval allows mixed uncertainty problems (both epistemic and aleatory) to be modeled. Without such modeling, these problems cannot accurately predict objective functions containing statistical quantities such as mean and variance. The addition of analytic derivatives to a polynomial chaos-based UQ method decreases the computational costs of performing design under uncertainty by orders of magnitude in comparison with methods such as complex step. The method and codes developed are modular in nature and are a drop-in solution for design under uncertainty within existing MDO problems. A low-fidelity analytical multidisciplinary optimization under uncertainty for a wing design in OpenMDAO is detailed in this paper. This demonstration case will include both objective functions and constraints which are influenced by uncertain parameters.

Ben D Phillips↗
NASA NTRSDate not supplied

End-To-End Uncertainty Quantification with Analytical Derivatives for Design Under Uncertainty

Uncertainty quantification (UQ) is a rapidly growing and evolving discipline, especially within the aerospace community. Performing analysis with UQ can provide decision makers with a wealth of information about a candidate design. However, the value of UQ is fully realized when the information gained during UQ analysis is leveraged in a feedback loop of a design optimization process, often referred to as design under uncertainty. Although design under uncertainty can be a powerful risk mitigation technique, there are a number of roadblocks that prevent its implementation. Two primary factors are computational costs and added complexity of the analysis. High fidelity simulations on the order tens of uncertain variables quickly become computationally infeasible. Also, implementing UQ into an existing multidisciplinary design and optimization (MDO) process often requires extensive knowledge of the UQ methods and careful treatment of the problem formulation. The objective of this work is to address these two primary roadblocks and enable practitioners to efficiently perform design under uncertainty with limited knowledge of the UQ discipline. Methods outlined in this paper demonstrate MDO incorporating UQ into the design process, leveraging an analytic derivative tool chain through the entire optimization. The proposed approach leverages machine learning techniques to generate a differentiable confidence interval output from polynomial chaos models. This technique, coupled with the incorporation of analytical derivatives through the Polynomial Chaos Expansion (PCE) process, eliminates the need to estimate derivatives which are usually obtained from finite difference, complex step, or similar methods. Developing a differentiable confidence interval allows mixed uncertainty problems (both epistemic and aleatory) to be modeled. Without such modeling, these problems cannot accurately predict objective functions containing statistical quantities such as mean and variance. The addition of analytic derivatives to a polynomial chaos-based UQ method decreases the computational costs of performing design under uncertainty by orders of magnitude in comparison with methods such as complex step. The method and codes developed are modular in nature and are a drop-in solution for design under uncertainty within existing MDO problems. A low-fidelity analytical multidisciplinary optimization under uncertainty for a wing design in OpenMDAO is detailed in this paper. This demonstration case will include both objective functions and constraints which are influenced by uncertain parameters.

Ben Phillips↗
NASA NTRS2021

Automated Data Accountability for Missions in Mars Rover Data

As the Mars Curiosity Rover transmits data to the JPL Ground Data System (GDS), it frequently observes data loss and corruption, requiring re-transmits from the rover and Ground Data System Analysts (GDSA) to monitor the downlink process. As new missions are launched, the GDSA team redistributes analysts to these new missions, causing shortages in previous missions. The GDSA team can significantly benefit from the automation and optimization of the downlink process of telemetry data. In fact, there is a need for a better understanding of why the data is corrupted, so that the GDSA team can best determine the root cause of the issues in the GDS. This paper presents machine learning and deep learning based approaches to automate and optimize the detection of data loss. We first created a pipeline to automatically accumulate data from the telemetry databases (MAROS, Telemetry Data Storage, and GDS Elastic Search Database) in the downlink process. With our newly created datasets, we perform feature selection to supplement the GDSA understanding of the downlink process and provide supplemental analysis on the importance of different features. We implement various machine learning and deep learning based models, including support vector machines, ensemble methods, and deep neural networks and evaluate their accuracies in identifying whether a downlink process is complete or incomplete. We utilize fast hyperparameter optimization methods that allow our models to quickly be re-trained, allowing them to quickly be tuned and optimized on daily incoming data in real time. This hyperparameter optimization also allows our methods to be quickly integrated into other JPL missions. Our results show that our best-performing machine learning and deep learning based models outperform the existing GDSA detection software by 6 accuracy points and can aid analysts by providing insights into the data accountability problem. Since these various machine learning and deep learning approaches vary significantly in interpretability, we provide a discussion on the tradeoffs between their performance and trustworthiness in helping detect issues in data transmission.

Divsalar, Dariush↗
DOE OSTI2025

Critical statistical assessment of data in metal additive manufacturing

Obtaining high quality data reflecting the relationships between the additive manufacturing (AM) process parameters, material microstructure and mechanical properties is crucial for the use of machine learning in AM. A database of over 4,000 data entries of metal AM was created thanks to a large number of literature studies on key process parameters and indicators of build quality. Meta-analysis reveals critical biases in the literature. Firstly, majority of studies report only high quality builds, these imbalances in reporting result in weak correlation between process parameters, properties and consolidation, limiting the ability of machine learning models to generalize beyond optimized conditions. Nevertheless, the trained models accurately predict yield strength ($R^2 = 0.85$), suggesting that certain process–property relationships are effectively captured within these models. Secondly, quantitative microstructural data are largely absent, limiting the learning of the microstructure-mechanical properties relationships. Finally, current process window identification is based largely on the consolidation, despite significant uncertainty in its measurement. It is important to identify the process map on the basis of not only the consolidation, but also mechanical behaviour under loading. Such a identification shows that 316 L and Inconel have much larger process map (i.e. highly printable) in comparison to the AlSi10Mg and Ti6Al4V.

Additive manufacturing↗
DOE OSTI2020

Machine Learning-Based PV Reserve Determination Strategy for Frequency Control on the WECC System

This paper proposes a machine learning based strategy, that is suitable for real-time operation, to determine the optimal photovoltaic (PV) power plants reserve for frequency control. The proposed machine learning algorithm is trained and tested on 1,987 offline simulations of a 60% renewable penetration Western Electricity Coordinating Council (WECC) system. On a realistic 1-day operation profile of the WECC system, the ML model demonstrates a savings of more than 40% PV headroom compared to a conservative approach.

14 SOLAR ENERGY↗
DOE OSTI2024

Full-Scale Development and Piloting of a Hybrid Digital Twin for Wastewater Operations Optimization

This full-scale pilot of a machine learning based nutrient controller/digital twin is being done as part of The Water Research Foundation (WRF) project 5121: Development of Innovative Predictive Control Strategies for Nutrient Removal. The overall goal of this project is to develop and full-scale test a hybrid (machine learning + mechanistic model) nutrient management controller at four different water resource recovery facilities (WRRFs). The controller demonstrates both short-term optimization functions and predictive capabilities. This project includes the design of the controller, its performance at the WRRFs, and a description of the future improvements.

Johnson, Bruce↗
DOE OSTI2024

A Gaussian process based surrogate approach for the optimization of cylindrical targets

Simulating direct-drive inertial confinement experiments presents significant computational challenges, both due to the complexity of the codes required for such simulations and the substantial computational expense associated with target design studies. Machine learning models, and in particular, surrogate models, offer a solution by replacing simulation results with a simplified approximation. In this study, we apply surrogate modeling and optimization techniques that are well established in the existing literature to one-dimensional simulation data of a new cylindrical target design containing deuterium–tritium fuel. These models predict yields without the need for expensive simulations. We find that Bayesian optimization with Gaussian process surrogates enhances sampling efficiency in low-dimensional design spaces but becomes less efficient as dimensionality increases. Nonetheless, optimization routines within two-dimensional and five-dimensional design spaces can identify designs that maximize yield, while also aligning with established physical intuition. Optimization routines, which ignore constraints on hydrodynamic instability growth, are shown to lead to unstable designs in 2D, resulting in yield loss. However, routines that utilize 1D simulations and impose constraints on the in-flight aspect ratio converge on novel cylindrical target designs that are stable against hydrodynamic instability growth in 2D and achieve high yield.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Efficient prediction of attosecond two-colour pulses from an X-ray free-electron laser with machine learning

Abstract X-ray free-electron lasers are sources of coherent, high-intensity X-rays with numerous applications in ultra-fast measurements and dynamic structural imaging. Due to the stochastic nature of the self-amplified spontaneous emission process and the difficulty in controlling injection of electrons, output pulses exhibit significant noise and limited temporal coherence. Standard measurement techniques used for characterizing two-coloured X-ray pulses are challenging, as they are either invasive or diagnostically expensive. In this work, we employ machine learning methods such as neural networks and decision trees to predict the central photon energies of pairs of attosecond fundamental and second harmonic pulses using parameters that are easily recorded at the high-repetition rate of a single shot. Using real experimental data, we apply a detailed feature analysis on the input parameters while optimizing the training time of the machine learning methods. Our predictive models are able to make predictions of central photon energy for one of the pulses without measuring the other pulse, thereby leveraging the use of the spectrometer without having to extend its detection window. We anticipate applications in X-ray spectroscopy using XFELs, such as in time-resolved X-ray absorption and photoemission spectroscopy, where improved measurement of input spectra will lead to better experimental outcomes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗