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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 37 records · Page 2

Classifying metal‐binding sites with neural networks

Abstract To advance our ability to predict impacts of the protein scaffold on catalysis, robust classification schemes to define features of proteins that will influence reactivity are needed. One of these features is a protein's metal‐binding ability, as metals are critical to catalytic conversion by metalloenzymes. As a step toward realizing this goal, we used convolutional neural networks (CNNs) to enable the classification of a metal cofactor binding pocket within a protein scaffold. CNNs enable images to be classified based on multiple levels of detail in the image, from edges and corners to entire objects, and can provide rapid classification. First, six CNN models were fine‐tuned to classify the 20 standard amino acids to choose a performant model for amino acid classification. This model was then trained in two parallel efforts: to classify a 2D image of the environment within a given radius of the central metal binding site, either an Fe ion or a [2Fe‐2S] cofactor, with the metal visible (effort 1) or the metal hidden (effort 2). We further used two sub‐classifications of the [2Fe‐2S] cofactor: (1) a standard [2Fe‐2S] cofactor and (2) a Rieske [2Fe‐2S] cofactor. The accuracy for the model correctly identifying all three defined features was >95%, despite our perception of the increased challenge of the metalloenzyme identification. This demonstrates that machine learning methodology to classify and distinguish similar metal‐binding sites, even in the absence of a visible cofactor, is indeed possible and offers an additional tool for metal‐binding site identification in proteins.

59 BASIC BIOLOGICAL SCIENCES↗

A k-mer based approach for classifying viruses without taxonomy identifies viral associations in human autism and plant microbiomes

Viruses are an underrepresented taxa in the study and identification of microbiome constituents; however, they play an essential role in health, microbiome regulation, and transfer of genetic material. Only a few thousand viruses have been isolated, sequenced, and assigned a taxonomy, which limits the ability to identify and quantify viruses in the microbiome. Additionally, the vast diversity of viruses represents a challenge for classification, not only in constructing a viral taxonomy, but also in identifying similarities between a virus’ genotype and its phenotype. However, the diversity of viral sequences can be leveraged to classify their sequences in metagenomic and metatranscriptomic samples, even if they do not have a taxonomy. To identify and quantify viruses in transcriptomic and genomic samples, we developed a dynamic programming algorithm for creating a classification tree out of 715,672 metagenome viruses. To create the classification tree, we clustered proportional similarity scores generated from the k-mer profiles of each of the metagenome viruses to create a database of metagenomic viruses. The resulting Kraken2 database of the metagenomic viruses can be found here: https://www.osti.gov/biblio/1615774 and is compatible with Kraken2. We then integrated the viral classification database with databases created with genomes from NCBI for use with ParaKraken (a parallelized version of Kraken provided in Supplemental Zip 1), a metagenomic/transcriptomic classifier. To illustrate the breadth of our utility for classifying metagenome viruses, we analyzed data from a plant metagenome study identifying genotypic and compartment specific differences between two Populus genotypes in three different compartments. We also identified a significant increase in abundance of eight viral sequences in post mortem brains in a human metatranscriptome study comparing Autism Spectrum Disorder patients and controls. We also show the potential accuracy for classifying viruses by utilizing both the JGI and NCBI viral databases to identify the uniqueness of viral sequences. Finally, we validate the accuracy of viral classification with NCBI databases containing viruses with taxonomy to identify pathogenic viruses in known COVID-19 and cassava brown streak virus infection samples. Our method represents the compulsory first step in better understanding the role of viruses in the microbiome by allowing for a more complete identification of sequences without taxonomy. Better classification of viruses will improve identifying associations between viruses and their hosts as well as viruses and other microbiome members. Despite the lack of taxonomy, this database of metagenomic viruses can be used with any tool that utilizes a taxonomy, such as Kraken, for accurate classification of viruses.

59 BASIC BIOLOGICAL SCIENCES↗

Modeling freight mode choice using machine learning classifiers: a comparative study using Commodity Flow Survey (CFS) data

This study explores the usefulness of machine learning classifiers for modeling freight mode choice. We investigate eight commonly used machine learning classifiers, namely Naïve Bayes, Support Vector Machine, Artificial Neural Network, K-Nearest Neighbors, Classification and Regression Tree, Random Forest, Boosting and Bagging, along with the classical Multinomial Logit model. US 2012 Commodity Flow Survey data are used as the primary data source; we augment it with spatial attributes from secondary data sources. The performance of the classifiers is compared based on prediction accuracy results. The current research also examines the role of sample size and training-testing data split ratios on the predictive ability of the various approaches. In addition, the importance of variables is estimated to determine how the variables influence freight mode choice. The results show that the tree-based ensemble classifiers perform the best. Specifically, Random Forest produces the most accurate predictions, closely followed by Boosting and Bagging. With regard to variable importance, shipment characteristics, such as shipment distance, industry classification of the shipper and shipment size, are the most significant factors for freight mode choice decisions.

42 ENGINEERING↗

Porting E3SM from LANL’s Open to Classified Computing Networks

This project used turquoise computing time to support a LANL TED project focused on porting E3SM to classified computing resources. Computing time was used to test and confirm a complete and working simulation and analysis workflow prior to porting to yellow and SCI-level computing platforms. The code port and all planned simulations and analysis were successful. E3SM analysis from simulations on classified platforms was published to C2S and will be used to demonstrate and advertise LANL’s classified Earth system modeling and analysis capabilities to current and new customers in the intelligence community. This project also significantly improved library and E3SM analysis support on turquoise, yellow, and classified computing platforms at LANL, which will result in benefits beyond the work discussed here.

97 MATHEMATICS AND COMPUTING↗

Classified Matter Protection and Control User Refresher Training Course 35043

Welcome to the Classified Matter Protection and Control Refresher Training for users of classified matter. The purpose of this refresher training is to familiarize workers with responsibilities of protecting and controlling classified matter. This biannual training must be completed by all workers whose job duties include generating, processing, accessing, handling, using, storing, reproducing, destroying, transmitting or accounting for classified matter.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Developing an Active Learning algorithm for learning Bayesian classifiers under the Multiple Instance Learning scenario

In the Multiple Instance Learning scenario, the training data consists of instances grouped into bags, and each bag is labelled with whether it is positive, i.e. contains at least one positive instance. First, Active Learning, in which additional labels can be iteratively requested, has the potential to allow more accurate classifiers to be learned with less labels. Active Learning has been applied to the Multiple Instance Learning under two settings: when bag labels of unlabelled bags can be requested, and when instance labels within bags known to be positive can be requested. Second, Bayesian Active learning methods have the potential to learn accurate classifiers with few labels, because they explicitly track the classifier uncertainty and can thus address its knowledge gaps. Yet, there does not exist any Bayesian Active Learning method for the Multiple Instance Learning Scenario. In this work, we develop the first such method. We develop a Bayesian classifier for the Multiple Instance Learning scenario, show how it can be efficiently used for Bayesian Active Learning, and perform experiments assessing its performance. While its performance exceeds that when no Active Learning is used, it is sometimes better, sometimes worse than the naive baseline of uncertainty sampling, depending on the situation. This suggests future work: building more customizable Bayesian Active Learning methods for the Multiple Instance Scenario, customizable to whether bag or instance label accuracy is targeted, and the labeling budget.

97 MATHEMATICS AND COMPUTING↗

A criterion based on an information theoretic measure for goodness of fit between classifier and data base

A criterion for characterizing an iteratively trained classifier is presented. The criterion is based on an information theoretic measure that is developed from modeling classifier training iterations as a set of cascaded channels. The criterion is formulated as a figure of merit and as a performance index to check the appropriateness of application of the characterized classifier to an unknown data base and for implementing classifier updates and data selection respectively.

Eigen, D. J.↗

A criterion based on an information theoretic measure for goodness of fit between classifier and data base

A criterion for characterizing an iteratively trained classifier is presented. The criterion is based on an information theoretic measure that is developed from modeling classifier training iterations as a set of cascaded channels. The criterion is formulated as a figure of merit and as a performance index to check the appropriateness of application of the characterized classifier to an unknown data base and for implementing classifier updates and data selection, respectively.

Eigen, D. J.↗

A general non-parametric classifier applied to discriminating surface water from terrain shadows

A general non-parametric classifier is described in the context of discriminating surface water from terrain shadows. In addition to using non-parametric statistics, this classifier permits the use of a cost matrix to assign different penalties to various types of misclassifications. The approach also differs from conventional classifiers in that it applies the maximum-likelihood criterion to overall class probabilities as opposed to the standard practice of choosing the most likely individual subclass. The classifier performance is evaluated using two different effectiveness measures for a specific set of ERTS data.

Eppler, W. G.↗

The effect of abnormal cell proportion on specimen classifier performance

An analysis is presented of the results obtained from a cell classifier which is confronted with an abnormal/normal cell ratio which is different from the ratio assumed in the calibration of the classifier. False negative and false positive error rates are determined in advance for classifier operation, along with the necessary sample size in order to validate the predicted distributions. Changes are demonstrated to happen only regarding the false negative rate, where reductions in the abnormal cell rate below the expected rates would cause totally unreliable data. Substantial overproduction of abnormal cells would be quickly noticeable, while production rates beyond, but close to, the expected rates would only require more extensive sampling. Classifier systems for 10% proportions of abnormal cells are concluded to be possible, but difficulties are present with much lower rates

Castleman, K. R.↗

Extended testing of a general contextual classifier using the massively parallel processor - Preliminary results and test plans

Earlier encouraging test results of a contextual classifier that combines spatial and spectral information employing a general statistical approach are expanded. The earlier results were of limited meaning because they were produced from small (50-by-50 pixel) data sets. An implementation of the contextual classifier on NASA Goddard's Massively Parallel Processor (MPP) is presented; for the first time the MPP makes feasible the testing of the classifier on large data sets (a 12-hour test on a VAX-11/780 minicomputer now takes 5 minutes on the MPP). The MPP is a Single-Instruction, Multiple Data Stream computer, consisting of 16,384 bit serial microprocessors connected in a 128-by-128 mesh array with each element having data transfer connections with its four nearest neighbors so that the MPP is capable of billions of operations per second. Preliminary results are given (with more expected for the conference) and plans are mentioned for extended testing of the contextual classifier on Thematic Mapper data sets.

Tilton, J. C.↗

Decision boundary feature selection for non-parametric classifier

Feature selection has been one of the most important topics in pattern recognition. Although many authors have studied feature selection for parametric classifiers, few algorithms are available for feature selection for nonparametric classifiers. In this paper we propose a new feature selection algorithm based on decision boundaries for nonparametric classifiers. We first note that feature selection for pattern recognition is equivalent to retaining 'discriminantly informative features', and a discriminantly informative feature is related to the decision boundary. A procedure to extract discriminantly informative features based on a decision boundary for nonparametric classification is proposed. Experiments show that the proposed algorithm finds effective features for the nonparametric classifier with Parzen density estimation.

Lee, Chulhee↗

Robust Combining of Disparate Classifiers Through Order Statistics

Integrating the outputs of multiple classifiers via combiners or meta-learners has led to substantial improvements in several difficult pattern recognition problems. In this article we investigate a family of combiners based on order statistics, for robust handling of situations where there are large discrepancies in performance of individual classifiers. Based on a mathematical modeling of how the decision boundaries are affected by order statistic combiners, we derive expressions for the reductions in error expected when simple output combination methods based on the the median, the maximum and in general, the ith order statistic, are used. Furthermore, we analyze the trim and spread combiners, both based on linear combinations of the ordered classifier outputs, and show that in the presence of uneven classifier performance, they often provide substantial gains over both linear and simple order statistics combiners. Experimental results on both real world data and standard public domain data sets corroborate these findings.

Tumer, Kagan↗

E-Nose Vapor Identification Based on Dempster-Shafer Fusion of Multiple Classifiers

Electronic nose (e-nose) vapor identification is an efficient approach to monitor air contaminants in space stations and shuttles in order to ensure the health and safety of astronauts. Data preprocessing (measurement denoising and feature extraction) and pattern classification are important components of an e-nose system. In this paper, a wavelet-based denoising method is applied to filter the noisy sensor measurements. Transient-state features are then extracted from the denoised sensor measurements, and are used to train multiple classifiers such as multi-layer perceptions (MLP), support vector machines (SVM), k nearest neighbor (KNN), and Parzen classifier. The Dempster-Shafer (DS) technique is used at the end to fuse the results of the multiple classifiers to get the final classification. Experimental analysis based on real vapor data shows that the wavelet denoising method can remove both random noise and outliers successfully, and the classification rate can be improved by using classifier fusion.

Li, Winston↗

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↗

Classifying Aircraft using Velocity Data with Support Vector Machines and Likelihood Ratio Tests

Timely classification of aircraft is important for small unmanned aerial system (sUAS) technologies, such as onboard collision avoidance systems, and aerial perimeter security for prisons and sports venues. This work uses velocity-based metrics to classify multi-rotor sUAS, fixed wings UAS, and general aviation planes using two classification methods: Support Vector Machines (SVM), and Likelihood Ratio (LR) tests. We found that a 96% classification accuracy is achieved when either classifier is trained using average speed derived from flight controller data or radar data and tested with one second of radar data. Further, we show that LR tests perform similarly to SVM for single metric classification. In addition, we present two novel metrics for classifying aircraft: log variance of absolute change in speed, and log variance of relative change in speed. Finally, we discuss challenges associated with training classifiers with flight controller data but testing on radar data.

Logan T Dihel↗

Selection of Training Sets for 235U Source Detection Classifiers Using Gamma Signatures

The machine learning methods for classifiers to detect low level radiation sources are of interest when suitable training data sets are available. Their application and performance assessment, however, involves the aspects of over-fitting and training data selection that are somewhat uncommon in other existing methods for this task.We study U-235 gamma signatures using data sets collected by 21 NaI detectors under controlled conditions. The gamma spectra are collected by the detectors located at different distances from the source, and we study their choice as training sets for classifiers to detect a source. The detectors form the near, middle and outer groups based on the distance to source. The classifiers based on the outer group are susceptible to over-fitting, that is, they achieve low training error but incur much higher testing error in independent tests. The other two groups achieve lower training error and comparable testing error, and the near group achieves the overall lowest error. In detecting a source at an unknown distance, the farther detectors in the middle group achieve the overall lowest testing error with limited over-fitting, thereby indicating the complex dependencies between the training and classifier performance.

Rao, Nageswara↗

DeepMerge: Classifying high-redshift merging galaxies with deep neural networks

In this work, we investigate and demonstrate the use of convolutional neural networks (CNNs) for the task of distinguishing between merging and non-merging galaxies in simulated images, and for the first time at high redshifts (i.e. $z=2$). We extract images of merging and non-merging galaxies from the Illustris-1 cosmological simulation and apply observational and experimental noise that mimics that from the Hubble Space Telescope; the data without noise form a "pristine" data set and that with noise form a "noisy" data set. The test set classification accuracy of the CNN is $79\%$ for pristine and $76\%$ for noisy. The CNN outperforms a Random Forest classifier, which was shown to be superior to conventional one- or two-dimensional statistical methods (Concentration, Asymmetry, the Gini, $M_{20}$ statistics etc.), which are commonly used when classifying merging galaxies. We also investigate the selection effects of the classifier with respect to merger state and star formation rate, finding no bias. Finally, we extract Grad-CAMs (Gradient-weighted Class Activation Mapping) from the results to further assess and interrogate the fidelity of the classification model.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗