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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Automated characterization of spatial and dynamical heterogeneity in supercooled liquids via implementation of machine learning

Abstract A computational approach by an implementation of the principle component analysis (PCA) with K -means and Gaussian mixture (GM) clustering methods from machine learning algorithms to identify structural and dynamical heterogeneities of supercooled liquids is developed. In this method, a collection of the average weighted coordination numbers ( W C N s ‾ ) of particles calculated from particles’ positions are used as an order parameter to build a low-dimensional representation of feature (structural) space for K -means clustering to sort the particles in the system into few meso-states using PCA. Nano-domains or aggregated clusters are also formed in configurational (real) space from a direct mapping using associated meso-states’ particle identities with some misclassified interfacial particles. These classification uncertainties can be improved by a co-learning strategy which utilizes the probabilistic GM clustering and the information transfer between the structural space and configurational space iteratively until convergence. A final classification of meso-states in structural space and domains in configurational space are stable over long times and measured to have dynamical heterogeneities. Armed with such a classification protocol, various studies over the thermodynamic and dynamical properties of these domains indicate that the observed heterogeneity is the result of liquid–liquid phase separation after quenching to a supercooled state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Journey over Destination: Dynamic Sensor Placement Enhances Generalization

Reconstructing complex, high-dimensional global fields from limited data points is a challenge across various scientific and industrial domains. This is particularly important for recovering spatio-temporal fields using sensor data from, for example, laboratory-based scientific experiments, weather forecasting, or drone surveys. Given the prohibitive costs of specialized sensors and the inaccessibility of
certain regions of the domain, achieving full field coverage is typically not feasible. Therefore, the development of machine learning algorithms trained to reconstruct fields given a limited dataset is of critical importance. In this study, we introduce a general
approach that employs moving sensors to enhance data exploitation during the training of an attention based neural network, thereby improving field reconstruction. The training of sensor locations is accomplished using an end-to-end workflow, ensuring
differentiability in the interpolation of field values associated to the sensors, and is simple to implement using differentiable programming. Additionally, we have incorporated a correction mechanism to prevent sensors from entering invalid regions within the domain. We evaluated our method using two distinct datasets; the results show that our approach enhances learning, as evidenced by improved test scores.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Generative Adversarial Network for Synthetic Time Series Data Generation in Smart Grids

The availability of fine grained time series data is a pre-requisite for research in smart-grids. While data for transmission systems is relatively easily obtainable, issues related to data collection, security and privacy hinder the widespread public availability/accessibility of such datasets at the distribution system level. This has prevented the larger research community from effectively applying sophisticated machine learning algorithms to significantly improve the distribution-level accuracy of predictions and increase the efficiency of grid operations. Synthetic dataset generation has proven to be a promising solution for addressing data availability issues in various domains such as computer vision, natural language processing and medicine. However, its exploration in the smart grid context remains unsatisfactory. Previous works have tried to generate synthetic datasets by modeling the underlying system dynamics: an approach which is difficult, time consuming, error prone and often times infeasible in many problems. In this work, we propose a novel data-driven approach to synthetic dataset generation by utilizing deep generative adversarial networks (GAN) to learn the conditional probability distribution of essential features in the real dataset and generate samples based on the learned distribution. To evaluate our synthetically generated dataset, we measure the maximum mean discrepancy (MMD) between real and synthetic datasets as probability distributions, and show that their sampling distance converges. To further validate our synthetic dataset, we perform common smart grid tasks such as k-means clustering and short-term prediction on both datasets. Experimental results show the efficacy of our synthetic dataset approach: the real and synthetic datasets are indistinguishable by solely examining the output of these tasks.

14 SOLAR ENERGY↗
DOE OSTI2017

Machine learning to analyze images of shocked materials for precise and accurate measurements

A supervised machine learning algorithm, called locally adaptive discriminant analysis (LADA), has been developed to locate boundaries between identifiable image features that have varying intensities. LADA is an adaptation of image segmentation, which includes techniques that find the positions of image features (classes) using statistical intensity distributions for each class in the image. In order to place a pixel in the proper class, LADA considers the intensity at that pixel and the distribution of intensities in local (nearby) pixels. This paper presents the use of LADA to provide, with statistical uncertainties, the positions and shapes of features within ultrafast images of shock waves. We demonstrate the ability to locate image features including crystals, density changes associated with shock waves, and material jetting caused by shock waves. This algorithm can analyze images that exhibit a wide range of physical phenomena because it does not rely on comparison to a model. LADA enables analysis of images from shock physics with statistical rigor independent of underlying models or simulations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Analysis techniques for blob properties from gas puff imaging data

Filamentary structures, also known as blobs, are a prominent feature of turbulence and transport at the edge of magnetically confined plasmas. They cause cross-field particle and energy transport and are, therefore, of interest in tokamak physics and, more generally, nuclear fusion research. Several experimental techniques have been developed to study their properties. Among these, measurements are routinely performed with stationary probes, passive imaging, and, in more recent years, Gas Puff Imaging (GPI). In this work, we present different analysis techniques developed and used on 2D data from the suite of GPI diagnostics in the Tokamak à Configuration Variable, featuring different temporal and spatial resolutions. Although specifically developed to be used on GPI data, these techniques can be employed to analyze 2D turbulence data presenting intermittent, coherent structures. We focus on size, velocity, and appearance frequency evaluation with, among other methods, conditional averaging sampling, individual structure tracking, and a recently developed machine learning algorithm. We describe in detail the implementation of these techniques, compare them against each other, and comment on the scenarios to which these techniques are best applied and on the requirements that the data must fulfill in order to yield meaningful results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2019

Everybody Needs Somebody Sometimes: Validation of Adaptive Recovery in Robotic Space Operations

This work assesses an adaptive approach to fault recovery in autonomous robotic space operations, which uses indicators of opportunity, such as physiological state measurements and observations of past human assistant performance, to inform future selections. We validated our reinforcement learning approach using data we collected from humans executing simulated mission scenarios. We present a method of structuring human-factors experiments that permits collection of relevant indicator of opportunity and assigned assistance task performance data, as well as evaluation of our adaptive approach, without requiring large numbers of test subjects. Application of our reinforcement learning algorithm to our experimental data shows that our adaptive assistant selection approach can achieve lower cumulative regret compared to existing non-adaptive baseline approaches when using real human data. Our work has applications beyond space robotics to any application where autonomy failures may occur that require external intervention.

Human-centered robotics↗
DOE OSTI2022

Detecting technological maturity from bibliometric patterns

We report the capability to identify emergent technologies based upon easily accessed open-source indicators, such as publications, is important for decision-makers in industry and government. The scientific contribution of this work is the proposition of a machine learning approach to the detection of the maturity of emerging technologies based on publication counts. Time-series of publication counts have universal features that distinguish emerging and growing technologies. We train an artificial neural network classifier, a supervised machine learning algorithm, upon these features to predict the maturity (emergent vs. growth) of an arbitrary technology. With a training set comprised of 22 technologies we obtain a classification accuracy ranging from 58.3% to 100% with an average accuracy of 84.6% for six test technologies. To enhance classifier performance, we augmented the training corpus with synthetic time-series technology life cycle curves, formed by calculating weighted averages of curves in the original training set. Training the classifier on the synthetic data set resulted in improved accuracy, ranging from 83.3% to 100% with an average accuracy of 90.4% for the test technologies. The performance of our classifier exceeds that of competing machine learning approaches in the literature, which report an average classification accuracy of only 85.7% at maximum. Moreover, in contrast to current methods our approach does not require subject matter expertise to generate training labels, and it can be automated and scaled.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

An integrated high-throughput robotic platform and active learning approach for accelerated discovery of optimal electrolyte formulations

Solubility of redox-active molecules is an important determining factor of the energy density in redox flow batteries. However, the advancement of electrolyte materials discovery has been constrained by the absence of extensive experimental solubility datasets, which are crucial for leveraging data-driven methodologies. In this study, we design and investigate a highly automated workflow that synergizes a high-throughput experimentation platform with a state-of-the-art active learning algorithm to significantly enhance the solubility of redox-active molecules in organic solvents. Our platform identifies multiple solvents that achieve a remarkable solubility threshold exceeding 6.20 M for the archetype redox-active molecule, 2,1,3-benzothiadiazole, from a comprehensive library of more than 2000 potential solvents. Significantly, our integrated strategy necessitates solubility assessments for fewer than 10% of these candidates, underscoring the efficiency of our approach. Our results also show that binary solvent mixtures, particularly those incorporating 1,4-dioxane, are instrumental in boosting the solubility of 2,1,3-benzothiadiazole. Beyond designing an efficient workflow for developing high-performance redox flow batteries, our machine learning-guided high-throughput robotic platform presents a robust and general approach for expedited discovery of functional materials.

25 ENERGY STORAGE↗
DOE OSTI2018

How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?

In the last few years, we have seen the rise of deep learning applications in a broad range of computational chemistry research problems. Using human-engineered chemical features, such as molecular descriptors and fingerprints, deep learning models have shown similar, if not better performance that most traditional machine learning algorithms. Recently, we reported on the development of Chemception, a deep convolutional neural network (CNN) architecture for general-purpose small molecule property prediction. On average, Chemception matched the performance of expert-developed QSAR/QSPR models trained on chemical features (molecular fingerprints), despite that it was trained on just 2D images of molecular drawings with minimal chemical information. Here, we investigate the effects of systematically removing and adding basic chemical information to the image channels of the 2D images used to train Chemception. By augmenting our images with only 3 additional basic chemical information, we demonstrate the improvement of Chemception performance – that it is now more accurate than contemporary deep learning models trained on ECFP fingerprints for the prediction of toxicity, activity and solvation free energy, as well as physics-based free energy simulation methods for computing solvation properties. By altering the chemical information content in the image channels, and examining the resulting performance of Chemception, we also identify to two different “learning patterns” in toxicity/activity as compared to solvation free energy, and it parallels the fundamental differences in contemporary chemistry research for predicting toxicity/activity and solvation free energy.

Artificial Intelligence, Cheminformatics, Computat↗
NASA NTRS2010

Understanding the Scalability of Bayesian Network Inference Using Clique Tree Growth Curves

One of the main approaches to performing computation in Bayesian networks (BNs) is clique tree clustering and propagation. The clique tree approach consists of propagation in a clique tree compiled from a Bayesian network, and while it was introduced in the 1980s, there is still a lack of understanding of how clique tree computation time depends on variations in BN size and structure. In this article, we improve this understanding by developing an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN s non-root nodes to the number of root nodes, and (ii) the expected number of moral edges in their moral graphs. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for the total size of each set. For the special case of bipartite BNs, there are two sets and two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, where random bipartite BNs generated using the BPART algorithm are studied, we systematically increase the out-degree of the root nodes in bipartite Bayesian networks, by increasing the number of leaf nodes. Surprisingly, root clique growth is well-approximated by Gompertz growth curves, an S-shaped family of curves that has previously been used to describe growth processes in biology, medicine, and neuroscience. We believe that this research improves the understanding of the scaling behavior of clique tree clustering for a certain class of Bayesian networks; presents an aid for trade-off studies of clique tree clustering using growth curves; and ultimately provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms.

Mengshoel, Ole J.↗
DOE OSTI2022

Machine Learning Guided Synthesis of Flash Graphene

Advances in nanoscience have enabled the synthesis of nanomaterials, such as graphene, from low-value or waste materials through flash Joule heating. Though this capability is promising, the complex and entangled variables that govern nanocrystal formation in the Joule heating process remain poorly understood. In this work, machine learning (ML) models are constructed to explore the factors that drive the transformation of amorphous carbon into graphene nanocrystals during flash Joule heating. An XGBoost regression model of crystallinity achieves an r 2 score of 0.8051 ± 0.054. Feature importance assays and decision trees extracted from these models reveal key considerations in the selection of starting materials and the role of stochastic current fluctuations in flash Joule heating synthesis. Furthermore, partial dependence analyses demonstrate the importance of charge and current density as predictors of crystallinity, implying a progression from reaction-limited to diffusion-limited kinetics as flash Joule heating parameters change. Finally, a practical application of the ML models is shown by using Bayesian meta-learning algorithms to automatically improve bulk crystallinity over many Joule heating reactions. Furthermore, these results illustrate the power of ML as a tool to analyze complex nanomanufacturing processes and enable the synthesis of 2D crystals with desirable properties by flash Joule heating.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2017

Botnet behaviour analysis: How would a data analytics-based system with minimum a priori information perform?

Botnets, as one of the most aggressive threats, has used different techniques, topologies, and communication protocols in different stages of their lifecycle since 2003. Hence, identifying botnets has become very challenging specifically given that they can upgrade their methodology at any time. Various detection approaches have been proposed by the cyber-security researchers, focusing on different aspects of these threats. In this work, 5 different botnet detection approaches are investigated. These systems are selected based on the technique used and type of data used where 2 are public rule–based systems (BotHunter and Snort) and the other 3 use machine learning algorithm with different feature extraction methods (packet payload based and traffic flow based). On the other hand, 4 of these systems are based on a priori knowledge while one is using minimum a priori information. The objective here is to evaluate the effectiveness of these approaches under different scenarios (eg, multi-botnet and single-botnet classifications) as well as exploring how a system with minimum a priori information would perform. The goal is to investigate if a system with minimum a priori information could result in a competitive performance compared to systems using a priori knowledge. The evaluation is shown on 24 publicly available botnet data sets. Results indicate that a machine learning–based system with minimum a priori information not only achieves a very high performance but also generalizes much better than the other systems evaluated on a wide range of botnet structures (from centralized to decentralized botnets).

97 MATHEMATICS AND COMPUTING↗
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 OSTI2026

Machine Learning for Fairness-Aware Load Shedding: A Real-Time Solution via Identifying Binding Constraints: Preprint

Timely and effective load shedding in power systems is critical for maintaining supply-demand balance and preventing cascading blackouts. To eliminate load shedding bias against specific regions in the system, optimization-based methods are uniquely positioned to help balance between economic and fairness considerations. However, the resulting optimization problem involves complex constraints, which can be time-consuming to solve and thus cannot meet the real-time requirements of load shedding. To tackle this challenge, in this paper we present an efficient machine learning algorithm to enable millisecond-level computation for the optimization-based load shedding problem. Numerical studies on both a 3-bus toy example and a realistic RTS-GMLC system have demonstrated the validity and efficiency of the proposed algorithm for delivering fairness-aware and real-time load shedding decisions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Learning-based CO 2 concentration prediction: Application to indoor air quality control using demand-controlled ventilation

There have been increasing concerns over the air quality inside buildings as high levels of bio-effluents can cause nausea, dizziness, headaches, and fatigue to the people working in those spaces. First published in 2004 as Standard 62.1, ASHRAE Standard 62.2-2019 requires highly occupied spaces to implement heating, ventilation, and air conditioning (HVAC) that can dilute contaminants produced by occupants. In this regard, occupant-centric ventilation control has been regarded as an effective practice to maintain a satisfactory indoor air quality (IAQ) when dealing with highly variable occupancy environments. However, few established models in current literature and practice consider dynamic occupancy behavior and adaptive IAQ control. To address this gap, a dynamic indoor CO2 model is constructed using machine learning algorithms to forecast CO2concentrations across a range of forecasting horizons. Herein, we tuned and compared six state-of-the-algorithms—including Support Vector Machine, Ada Boost, Random Forest, Gradient Boosting, Logistic Regression, and Multilayer Perceptron. The algorithms’ performances are validated using CO 2 and historical meteorological data collected from a campus classroom with a variable occupancy rate. Simulation results showed that Multilayer Perceptron can strongly predict the volatile CO 2 behavior and also outperforms other algorithms in terms of accuracy. Furthermore, a control strategy capable of modeling and detecting dynamic patterns of CO 2 level is utilized to modulate the ventilation rate in real-time and also reduce the energy consumption. The proposed controller reduced the HVAC fan’s energy consumption by 51.4% and provide ventilation as needed per the ASHRAE standards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Estimating Sediment Settling Velocities from a Theoretically Guided Data-Driven Approach

Sediment settling velocities are commonly estimated from analytical or process-based approaches. These approaches have theoretical constraints due to the incompletely resolved settling physics. A parametric data-driven approach was recently proposed without theoretical constraints, but it is limited by its mathematical assumptions. To overcome these limitations, here we apply a machine learning algorithm to an aggregated sediment settling experimental database and develops a nonparametric data-driven model to estimate the noncohesive sediment settling velocity in water. A cross-comparison against five process-based equations and a parametric data-driven equation demonstrates the higher accuracy and better consistency of the new model in estimating sediment settling velocities under various physical regimes. The new model also shows an easily implemented self-update capability by assimilating theoretical data derived from the process-based equations. The updated model, incorporating experimental and theoretical data of sediment settling processes, further improves the accuracy and reduces the uncertainty in estimating sediment settling velocities. This study demonstrates the capability of machine learning in sediment transport study and illustrates an alternative framework for other hydraulic engineering challenges.

42 ENGINEERING↗
DOE OSTI2024

Reinforcement learning pulses for transmon qubit entangling gates

The utility of a quantum computer is highly dependent on the ability to reliably perform accurate quantum logic operations. For finding optimal control solutions, it is of particular interest to explore model-free approaches, since their quality is not constrained by the limited accuracy of theoretical models for the quantum processor—in contrast to many established gate implementation strategies. In this work, we utilize a continuous control reinforcement learning algorithm to design entangling two-qubit gates for superconducting qubits; specifically, our agent constructs cross-resonance and CNOT gates without any prior information about the physical system. Using a simulated environment of fixed-frequency fixed-coupling transmon qubits, we demonstrate the capability to generate novel pulse sequences that outperform the standard cross-resonance gates in both fidelity and gate duration, while maintaining a comparable susceptibility to stochastic unitary noise. We further showcase an augmentation in training and input information that allows our agent to adapt its pulse design abilities to drifting hardware characteristics, importantly, with little to no additional optimization. Our results exhibit clearly the advantages of unbiased adaptive-feedback learning-based optimization methods for transmon gate design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2012

Classification of Ascension Island and Natal Ozonesondes Using Self-Organizing Maps

Ozone profiles from balloon-borne ozonesondes are used for development of satellite algorithms and in chemistry-climate model initialization, assimilation and evaluation. An important issue in the application of these profiles is how best to treat variations where varying photochemical and dynamical influences can cause the ozone mixing ratio in the tropospheric segments of the profile to change by of a factor of 2-3 within a day. Clustering techniques are an ideal way to approach the statistical classification of profile data and we apply self-organizing maps to tropical tropospheric SHADOZ data, hypothesizing that the data will sort according to various influences on ozone, namely anthropogenic sources like biomass burning, meteorological conditions, and stratospheric or extra-tropical intrusions. Self-organizing maps, that use a learning algorithm to reveal the most prominent features of a data set according to a specified number of clusters, have been determined for the 1998-2009 SHADOZ profiles over Ascension Island (512 profiles, 7.98 deg. S, 14.42 deg. W) and Natal, Brazil (425 profiles, 5.42degS, 35.38degW). The 2 × 2 self-organizing map, which creates 4 clusters, reveals that deviations from the average ozone in the free troposphere include both increased ozone resulting from seasonal biomass burning in Africa and locally reduced ozone brought about by convective lifting of unpolluted boundary-layer air. Expanding to a 4 × 4 self-organizing map shows how biomass burning influences the yearly cycle of tropospheric ozone at Ascension Island and captures the seasonality of ozone at both Ascension Island and Natal. Comparing Ascension Island and Natal using a 4 × 4 self-organizing map at each site reveals similarities in mid-tropospheric ozone, but shows differences in lower-tropospheric ozone due to Ascension Island being closer to African biomass burning and more affected by descent from the mean Walker circulation, with less convective activity, than Natal.

algorithms↗