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At least 109 records · Page 6

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Predicting melt pool depth and grain length using multiple signatures from in-situ single camera two-wavelength imaging pyrometry for laser powder bed fusion

In laser powder bed fusion (LPBF), the in-situ process signatures are known to have a direct correlation with the microstructural properties of the solidified melt pool (MP). It is known that the MP cooling and heating rates, and laser processing parameters can critically determine the grain structure and thereby affect the part properties. The objective of this work is to study the feasibility of using in-process, high-speed imaging pyrometry for evaluating the solidified MP properties “below” the surface, such as depth and microstructural properties. To accomplish this, we employ an in-house single camera-based two-wavelength imaging pyrometry (STWIP) system for monitoring the printing of single-scan tracks with Inconel 718 on a commercial LPBF printer (EOS M290). Further, the lab designed STWIP system is a coaxial high-speed (>10,000 fps) imaging system capable of monitoring MP temperature, morphology, and intensity profiles. The temperature measurements from STWIP are emissivity independent. The STWIP measured MP signatures of the printed tracks are correlated with the ex-situ microscopy characterized MP depth and the average grain lengths. From the data analysis, using support vector machine (SVM)-based regression models, we found that the MP temperature signatures are crucial for an accurate prediction of MP depth and the grain length, thus validating the novelty and necessity of the developed in-situ monitoring methods and analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Application of machine learning approaches in the analysis of mass absorption cross-section of black carbon aerosols: Aerosol composition dependencies and sensitivity analyses

Physics-based models typically require an in-depth understanding of a phenomenon and assumptions of the underlying process(es), which are often hard to obtain in practice, whereas data-driven machine learning models learn the structure and patterns in the training data without any prior theoretical assumptions and then use inference to develop useful predictions. A novel machine learning-based algorithm has been previously developed for the prediction of black carbon mass absorption cross-section (MAC BC ) and applied to a variety of different atmospheric environments. In contrast to light scattering theories which require assumptions about the underlying physics, this algorithm uses time-series data of aerosol properties to estimate the temporally-varying MAC BC at 870 nm. Here, we analyze our algorithm and discuss the influence of aerosol optical properties (such as Ångström exponents and single scattering albedo) and chemical composition on the model outputs and the associated accuracy. Additionally, we conduct sensitivity analyses on our models to understand how the predictions change in response to different sets of input variables. Our support vector machine (SVM) for regression model is the least sensitive to variations in the input variables, although all models tend to exhibit a degradation to their accuracy when scattering Ångström exponents are less than one.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

Document Classification Techniques for Aviation Letters of Agreement

Often when working with technical documents, it is helpful to classify them into specific categories. In this paper, we conduct a thorough review of natural language processing techniques to perform this classification task on Letters of Agreement (LOAs), technical aviation documents outlining rules for utilizing US airspace. We evaluate multiple techniques, including Transfer Learning, for representing the text in the documents as embeddings: unigram and bigram Term Frequency Inverse Document Frequency (TFIDF), Word2Vec, Doc2Vec, GloVe and RoBERTa. We investigate a wide range of classification models: K-Nearest Neighbors, Random Forest, Support Vector Machines (SVM), Logistic Regression, Naive Bayes, Feed-Forward Neural Network, Convolutional Neural Networks (CNNs) and Long-Short Term Memory (LSTM). By comparing the different methods, we found the best overall approach for our task was to use unigram TFIDF representations with SVM while also gaining insight into how the other methodologies performed on a small technical datasets.

Aayushi Batra↗

NASA NTRSDate not supplied

Document Classification Techniques for Aviation Letters of Agreement

Often when working with historic air traffic management (ATM) documents, it is helpful to classify them into specific categories. In this paper, we conduct a thorough review of natural language processing techniques to perform this classification task on Letters of Agreement (LOAs), technical aviation documents outlining rules for utilizing US airspace. We evaluate multiple techniques for representing the text in the documents as embeddings: unigram and bigram Term Frequency Inverse Document Frequency (TFIDF), Word2Vec, Doc2Vec, GloVe and RoBERTa. We investigate a wide range of classification models: K-Nearest Neighbors, Random Forest, Support Vector Machines (SVM), Logistic Regression, Naive Bayes, Feed-Forward Neural Network, Convolutional Neural Networks (CNNs) and Long-Short Term Memory (LSTM). By comparing the different methods, we found the best overall approach for our task was to use unigram TFIDF representations with SVM while also gaining insight into how the other methodologies performed on a small technical datasets.

ATM↗

NASA NTRSDate not supplied

Document Classification Techniques for Aviation Letters of Agreement

ATM↗

DOE OSTI2021

Analysis and prediction of intersection traffic violations using automated enforcement system data

We report that the automated enforcement system (AES) is an effective way of supplementing traditional traffic enforcement, and the traffic violation data from AES can also be effectively used for safety research. In this study, traffic violation data were used to analyze the influencing factors associated with traffic violations and to predict the probability of violations at intersections. The potential factors influencing violations include 24 independent factors related to time, space, traffic and weather. Results from a logistic model showed that the midday period, weekends, residential districts, collector roads, congested traffic conditions, high traffic flow, lower wind speed and low temperature would increase the probability of traffic violations. The probability of violations was predicted by the random forest algorithm, which was proven to be the best traffic violation prediction model among logistic regression, Gaussian naive Bayes, and support vector machine. Moreover, the proximity weighted synthetic oversampling technique (ProWSyn) method was applied to reduce the impact of the imbalance ratio (IR) and improve the model’s prediction performance. The receiver operating characteristics (ROC) curves and Precision-Recall (PR) curves illustrated that the random forest algorithm using oversampling data had the best classifier prediction performance than undersampling data. The area under curve (AUC) and out-of-bag (OOB) error with IR = 1 reached 0.914 and 0.0787, which showed the better performance of the random forest algorithm using ProWSyn in dealing with imbalanced traffic violation data.

42 ENGINEERING↗

DOE OSTI2022

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Machine learning (ML) integrated density functional theory (DFT) calculations have recently been used to accelerate the design and discovery of heterogeneous catalysts such as single atom catalysts (SACs) through the establishment of deep structure–activity relationships. Here, this review provides recent progress in the ML-aided rational design of heterogeneous catalysts with the focus on SACs in terms of structure–activity relationships, feature importance analysis, high-throughput screening, stability, and metal–support interactions for electrochemistry. Support vector machine (SVM), random forest regression (RFR), and deep neural networks (DNN) along with atomic properties are mainly used for the design of SACs. The ML results have shown that the number of electrons in the d orbital, oxide formation enthalpy, ionization energy, Bader charge, d-band center, and enthalpy of vaporization are mainly the most important parameters for the defining of the structure–activity relationships for electrochemistry. However, the black-box nature of ML techniques occasionally makes a physical interpretation of descriptors, such as the Bader charge, d-band center, and enthalpy of vaporization, non-trivial. At the current stage, ML application is limited by the lack of a large and high-quality database. Future prospects for the development of a large database and a generalized ML algorithm for SAC design are discussed to give insights for further studies in this field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Sampling-based Sublinear Low-rank Matrix Arithmetic Framework for Dequantizing Quantum Machine Learning

We present an algorithmic framework for quantum-inspired classical algorithms on close-to-low-rank matrices, generalizing the series of results started by Tang’s breakthrough quantum-inspired algorithm for recommendation systems [STOC’19]. Motivated by quantum linear algebra algorithms and the quantum singular value transformation (SVT) framework of Gilyén et al. [STOC’19], we develop classical algorithms for SVT that run in time independent of input dimension, under suitable quantum-inspired sampling assumptions. Our results give compelling evidence that in the corresponding QRAM data structure input model, quantum SVT does not yield exponential quantum speedups. Since the quantum SVT framework generalizes essentially all known techniques for quantum linear algebra, our results, combined with sampling lemmas from previous work, suffice to generalize all prior results about dequantizing quantum machine learning algorithms. In particular, our classical SVT framework recovers and often improves the dequantization results on recommendation systems, principal component analysis, supervised clustering, support vector machines, low-rank regression, and semidefinite program solving. We also give additional dequantization results on low-rank Hamiltonian simulation and discriminant analysis. Our improvements come from identifying the key feature of the quantum-inspired input model that is at the core of all prior quantum-inspired results: ℓ 2 -norm sampling can approximate matrix products in time independent of their dimension. We reduce all our main results to this fact, making our exposition concise, self-contained, and intuitive.

Computer Science↗

DOE OSTI2021

Artificial Diversity and Defense Security (ADDSec)

Artificial Diversity and Defense Security (ADDSec) machine learning algorithms are used to classify and cluster threats so that an appropriate response can be initiated as a mitigation strategy. The package includes an ensemble of machine learning algorithms such as Support Vector Machines, naïve bayes, logistic regression, and random forest that evolve with the data to recognize anomalous behavior at the host and network levels. Inputs into the machine learning algorithms include end host system calls, system utilization, packet captures, and syslog messages. The machine learning algorithms can be retrained based on user defined intervals or on the number of packets received. ADDSEC's threat responses include Internet Protocol (IP) Address randomization, application port number randomization, and application library randomization. The IP randomization implementation is built on top of a Software Defined Networking (SDN) framework. The SDN controller installs flows on each of the SDN switches with randomized source and destination IP addresses. The application port numbers are randomized using iptables. The application library randomization is created with a LLVM compiler. All randomization schemes are transparent to the endpoints on the network. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-3379 O

Cox, RebeccaE.↗

NASA NTRS2018

Predicting the Operational Acceptance of Airborne Flight Reroute Requests Using Data Mining

For tools that generate more efficient flight routes or reroute advisories, it is important to ensure compatibility of automation and autonomy decisions with human objectives so as to ensure acceptability by the human operators. In this paper, the authors developed a proof of concept predictor of operational acceptability for route changes during a flight. Such a capability could have applications in automation tools that identify more efficient routes around airspace impacted by weather or congestion and that better meet airline preferences. The predictor is based on applying data mining techniques, including logistic regression, a decision tree, a support vector machine, a random forest and Adaptive Boost, to historical flight plan amendment data reported during operations and field experiments. Cross validation was used for model development, while nested cross validation was used to validate the models. The model found to have the best performance in predicting air traffic controller acceptance or rejection of a route change, using the available data from Fort Worth Air Traffic Control Center and its adjacent Centers, was the random forest, with an F-score of 0.77. This result indicates that the operational acceptance of reroute requests does indeed have some level of predictability, and that, with suitable data, models can be trained to predict the operational acceptability of reroute requests. Such models may ultimately be used to inform route selection by decision support tools, contributing to the development of increasingly autonomous systems that are capable of routing aircraft with less human input than is currently the case.

Operational Acceptability↗

NASA NTRSDate not supplied

Classifying Agnostic Biosignatures using Raman, VNIR, and Elemental Data

How can we use our current wealth of terrestrial data, encompassing biogenic and abiogenic systems, to determine the distinguishing properties of life? SCOBI (Statistical Classification of Biosignature Information) uses machine learning techniques to algorithmically identify combinations of measurements that are “indicative of life”. A set of ~1000 observations, comprising elemental abundance, isotopic fractionation, VNIR reflectance, and (in progress) Raman spectra, have been assembled from existing literature and databases. The observations cover systems classified as “indicative alive” (e.g., cells, vegetation), “indicative non-alive” (e.g., fossils, teeth), “mixed indicative” (e.g., soil, pond water), or “non-indicative” (e.g., rocks, meteorites). VNIR data was preprocessed by linear interpolation from 400-2100 nm and smoothed with a Savitzky-Golay filter. To limit the amount of Earth-biochemistry-specific (non-agnostic) information included, the first five spectral features extracted were number of peaks, number of troughs, mean reflectance, mean peak width, and broadest peak width. To help further emphasize agnostic biosignatures, Earth-specific features such as chlorophylls have been manually flagged so that feature importance with and without them can be compared. Classifiers including k-nearest neighbors (KNN), Gaussian Naïve Bayes (GNB), logistic regression (LR), random forest (RF), and support vector machine (SVM) were implemented, as was a combination voting classifier. Performance metrics included false positive rates, false negative rates, and AUC with 50-50 test/train splits (Monte Carlo simulations). Key takeaways from this stage, prior to the inclusion of Raman spectra, are (1) the overall success rate of 0.933 AUC was most heavily influenced by the elemental abundance data; and (2) VNIR reflectance had the lowest classification performance with 0.52 AUC (58% of objects correctly classified). The next steps are to complete integration of Raman spectral data and to improve the approach to pre-processing and feature extraction for both types of spectral data, such as automated baseline removal, whole spectrum matching, and dimensionality reduction.

Biosignatures↗

DOE OSTI2024

Analysis of Waste Material Feedstocks Using Laser-Induced Breakdown Spectroscopy and Machine Learning

Predicting properties such as heating value, ash fusion temperature, and mineral ash composition from Laser-Induced Breakdown Spectroscopy (LIBS) data can make gasifiers more flexible to different feedstocks. Understanding these feedstock properties in-situ improves feedstock conversion modelling methods that allow for consistent operation, higher carbon conversion, and reduced fouling and erosion rates. The purpose of this study is to demonstrate methods for model creation that take LIBS data as predictor features and estimate higher order material properties as a function of feedstock material properties. Six samples were chosen to represent a mixture of abundant and carbon rich waste materials. LIBS measurements were performed on these samples for elemental wavelengths and intensity values. Laboratory analytical results were obtained for each sample’s heating value, proximate and ultimate analysis, mineral ash composition, ash fusion temperatures, and viscosity temperatures. Thermal conductivity was measured using a HotDisk TPS 2500S. LIBS measurements were processed and used as predictor features for machine learning (ML) models to predict the sample’s material properties. Predictor feature selection algorithms, particularly minimum redundancy maximum relevance (mRMR), reduced the dimensionality of ML models. Many modelling methods such as Gaussian process regression (GPR), regression tree, neural networks (NN), and support vector machines (SVM) were demonstrated to be effective at predicting higher order properties; however, mRMR with GPR stood out as a clear winning combination.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2023

When less is more: How increasing the complexity of machine learning strategies for geothermal energy assessments may not lead toward better estimates

Previous moderate- and high-temperature geothermal resource assessments of the western United States utilized data-driven methods and expert decisions to estimate resource favorability. Although expert decisions can add confidence to the modeling process by ensuring reasonable models are employed, expert decisions also introduce human and, thereby, model bias. This bias can present a source of error that reduces the predictive performance of the models and confidence in the resulting resource estimates. Our study aims to develop robust data-driven methods with the goals of reducing bias and improving predictive ability. We present and compare nine favorability maps for geothermal resources in the western United States using data from the U.S. Geological Survey's 2008 geothermal resource assessment. Two favorability maps are created using the expert decision-dependent methods from the 2008 assessment (i.e., weight-of-evidence and logistic regression). With the same data, we then create six different favorability maps using logistic regression (without underlying expert decisions), XGBoost, and support-vector machines paired with two training strategies. The training strategies are customized to address the inherent challenges of applying machine learning to the geothermal training data, which have no negative examples and severe class imbalance. We also create another favorability map using an artificial neural network. We demonstrate that modern machine learning approaches can improve upon systems built with expert decisions. We also find that XGBoost, a non-linear algorithm, produces greater agreement with the 2008 results than linear logistic regression without expert decisions, because the expert decisions in the 2008 assessment rendered the otherwise linear approaches non-linear despite the fact that the 2008 assessment used only linear methods. The F1 scores for all approaches appear low (F1 score < 0.10), do not improve with increasing model complexity, and, therefore, indicate the fundamental limitations of the input features (i.e., training data). Until improved feature data are incorporated into the assessment process, simple non-linear algorithms (e.g., XGBoost) perform equally well or better than more complex methods (e.g., artificial neural networks) and remain easier to interpret.

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Machine learning models for rat multigeneration reproductive toxicity prediction

Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline multigeneration reproductive toxicity studies, take a long time and are expensive. Therefore, machine learning, as a promising alternative approach, should be considered when evaluating the reproductive toxicity of chemicals. We curated rat multigeneration reproductive toxicity testing data of 275 chemicals from ToxRefDB (Toxicity Reference Database) and developed predictive models using seven machine learning algorithms (decision tree, decision forest, random forest, k-nearest neighbors, support vector machine, linear discriminant analysis, and logistic regression). A consensus model was built based on the seven individual models. An external validation set was curated from the COSMOS database and the literature. The performances of individual and consensus models were evaluated using 500 iterations of 5-fold cross-validations and the external validation data set. The balanced accuracy of the models ranged from 58% to 65% in the 5-fold cross-validations and 45%–61% in the external validations. Prediction confidence analysis was conducted to provide additional information for more appropriate applications of the developed models. The impact of our findings is in increasing confidence in machine learning models. We demonstrate the importance of using consensus models for harnessing the benefits of multiple machine learning models (i.e., using redundant systems to check validity of outcomes). While we continue to build upon the models to better characterize weak toxicants, there is current utility in saving resources by being able to screen out strong reproductive toxicants before investing in vivo testing. The modeling approach (machine learning models) is offered for assessing the rat multigeneration reproductive toxicity of chemicals. Our results suggest that machine learning may be a promising alternative approach to evaluate the potential reproductive toxicity of chemicals.

consensus model↗

NASA NTRS2025

Improving Adhesive Bondline Time of Flight Predictions During Autoclave Cure Utilizing Machine Learning

Composite materials are increasingly being used in aerospace applications due to their superior strength-to-weight ratio compared to commonly used metals. A current limitation to widespread adoption is the certification of adhesively bonded joints. One approach to improving adhesive bonding in composites is accurately measuring the thickness of adhesive bondlines in composite laminates. Precise bondline thickness control is essential for aerospace applications where adhesive layer thickness directly affects joint fracture properties and structural performance. This study focused on implementing machine learning techniques to determine the ultrasonic time of flight (directly correlated to thickness) in adhesive bondlines throughout autoclave cure cycles. A high-temperature (use up to 180°C) ultrasonic scanning system was deployed in an autoclave to provide time of flight data through composite panels. Three experiments were conducted on the curing of 305 mm × 305 mm unidirectional composite panels. In the first experiment, a piecewise function was fit for the temperature correction factor to account for changing autoclave temperatures. Due to deficiencies in the first calibration experiment, a second experiment was run, and the results were used to train a machine learning model. The revised experiment, in combination with the machine learning model, significantly increased the accuracy of the bondline time of flight predictions (~14% error reduced to <1%). Data was processed using the Regression Learner Application in MATLAB®, with a Support Vector Machine selected for the model. The result was a machine learning algorithm capable of reliably quantifying ultrasonic time of flight through adhesive bondlines. The third experiment provided independent test data for the machine learning model, demonstrating that the model produces accurate predictions from data beyond its training set.

Machine Learning↗

DOE OSTI2021

Fault Detection Utilizing Convolution Neural Network on Timeseries Synchrophasor Data From Phasor Measurement Units

An end-to-end supervised learning method is proposed for fault detection in the electric grid using Big Data from multiple Phasor Measurement Units (PMUs). The approach consists of preprocessing steps aimed at reducing data noise and dimensionality, followed by utilization of six classification models considered for detecting faults. Three of the models were variants of Convolutional Neural Network (CNN) architectures that consider a single type of measurement (voltage, current or frequency) at all PMUs or all types together also at all PMUs. CNN based models were compared to traditional methods of Logistic Regression (LR), Multi-layer Perceptron (MLP) and Support Vector Machine (SVM). Evaluation was conducted on two-year data measured by PMUs at 37 locations in a large electric grid. Here, the response variable for classification were extracted from the grid-wide outage event log. Experiments show that CNN-based models outperformed traditional methods on one year out-of-sample outage detection over the entire grid.

42 ENGINEERING↗

DOE OSTI2020

Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases

Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequenc- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they generally cannot predict which specific molecules will be accepted as substrates for a given enzyme, particularly within a class of closely related molecules. Combining targeted experimental activity data with structural modeling, ligand docking, and physicochemical properties of proteins and ligands with various machine learning models provides complementary information that can lead to accurate predictions of substrate scope for related enzymes. Here we describe such an approach that can predict the substrate scope of bacterial nitrilases, which catalyze the hydrolysis of nitrile compounds to the corresponding carboxylic acids and ammonia. Each of the four machine learning models (logistic regression, random forest, gradient-boosted decision trees, and support vector machines) performed similarly (average ROC = 0.9, average accuracy = ~82%) for predicting substrate scope for this dataset, although random forest offers some advantages. Finally, this approach is intended to be highly modular with respect to physicochemical property calculations and software used for structural modeling and docking.

59 BASIC BIOLOGICAL SCIENCES↗

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↗