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9Cr steel visualization and predictive modeling

The goals of this work were to develop tools to visualize and characterize materials information, to explore new alloy compositions and/or processing, to better predict tensile strength and other mechanical properties. The 9–12 wt% Cr (9Cr) steel test data were compiled from several sources. About 3000 records with 30 predictor variables represent 82 unique steel alloy compositions, variations of thermo-mechanical processing steps and temperatures (homogenization, normalization and tempering cycles), test conditions and outcomes. Detailed data processing steps such as visualization and exploratory analysis, including univariate and bivariate analysis, different clustering techniques used to segment the data, statistical post-hoc analysis to verify significance of the findings, feature engineering to identify predictors of importance, and predictive modeling with cross-validation were performed. The outcome of analysis at each step was reviewed in the context of the domain knowledge of this class of steel, to see if there were underlying physical mechanisms that explain statistical relationships. Data analytics techniques and their parameters were fine-tuned to facilitate interpretation of the results as aligned with the insights from domain experts. Here, the ensemble predictive modeling using Random Forest regressor and post-hoc means comparison corroborated domain knowledge on the role of Co which is known to increase strength of steel alloys through solid-solution strengthening and to affect diffusion of alloying elements and precipitates. Alloys with Co content of 0.7–8 wt% had significantly higher mean strength than the ones without (while having Cr locked within 10–11 wt% range in either group and keeping other compositional element ratios fixed). End products of the computational techniques exploration are presented as the tools that can be used in iterative workflow of materials development and testing.

36 MATERIALS SCIENCE↗

SU-E-J-98: Radiogenomics: Correspondence Between Imaging and Genetic Features Based On Clustering Analysis

Purpose: Radiogenomics aims to establish relationships between patient genotypes and imaging phenotypes. An open question remains on how best to integrate information from these distinct datasets. This work investigates if similarities in genetic features across patients correspond to similarities in PET-imaging features, assessed with various clustering algorithms. Methods: [{sup 18}F]FDG PET data was obtained for 26 NSCLC patients from a public database (TCIA). Tumors were contoured using an in-house segmentation algorithm combining gradient and region-growing techniques; resulting ROIs were used to extract 54 PET-based features. Corresponding genetic microarray data containing 48,778 elements were also obtained for each tumor. Given mismatch in feature sizes, two dimension reduction techniques were also applied to the genetic data: principle component analysis (PCA) and selective filtering of 25 NSCLC-associated genes-ofinterest (GOI). Gene datasets (full, PCA, and GOI) and PET feature datasets were independently clustered using K-means and hierarchical clustering using variable number of clusters (K). Jaccard Index (JI) was used to score similarity of cluster assignments across different datasets. Results: Patient clusters from imaging data showed poor similarity to clusters from gene datasets, regardless of clustering algorithms or number of clusters (JI{sub mean}= 0.3429±0.1623). Notably, we found clustering algorithms had different sensitivities to data reduction techniques. Using hierarchical clustering, the PCA dataset showed perfect cluster agreement to the full-gene set (JI =1) for all values of K, and the agreement between the GOI set and the full-gene set decreased as number of clusters increased (JI=0.9231 and 0.5769 for K=2 and 5, respectively). K-means clustering assignments were highly sensitive to data reduction and showed poor stability for different values of K (JI{sub range}: 0.2301–1). Conclusion: Using commonly-used clustering algorithms, we found poor agreement in patient characterization from genomic versus imaging data. Interpretation of radiogenomic associations was found to be dependent on clustering algorithms and sensitive to data reduction techniques.

60 APPLIED LIFE SCIENCES↗

PROPERTIES OF THE OLD OPEN CLUSTER CZERNIK 30

We present new photometric and spectroscopic data of the old open cluster Czernik 30. Wide field BVI photometry allows us to correct for the high field contamination by statistical subtraction to produce a color–magnitude diagram (CMD) that clearly reveals the cluster sequence. From spectra of stars in the cluster field obtained with the Hydra spectrograph on the Wisconsin-Indiana-Yale-NOAO 3.5 m telescope we determine a mean cluster velocity of +79.9 ± 1.5 km s{sup −1} and provide membership information that helps further define the cluster giant branch and red clump. Stellar abundances for the brighter giants in the cluster indicate a mean metallicity of [Fe/H] = −0.2 ± 0.15. Fitting theoretical isochrones to the CMD we determine the following properties of Czernik 30: age = 2.8 ± 0.3 Gyr, (m − M){sub v} = 14.8 ± 0.1, E(B − V) = 0.24 ± 0.06, and E(V − I) = 0.36 ± 0.04. Czernik 30 is an old, sub-solar metallicity cluster located at a Galactocentric radius of R{sub gc} ∼ 13.3 kpc. Given its age and position just beyond the transition to a flat abundance gradient seen in the open cluster population, Czernik 30 provides an interesting target for future observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Design data collection with Skylab microwave radiometer-scatterometer S-193, volume 2

The author has identified the following significant results. Skylab S-193 radiometer/scatterometer produced terrain responses with various polarizations and observation angles for cells of 100 to 400 sq km area. Classification of the observations into natural categories was achieved by K-means and spatial clustering algorithms. Microwave data acquired over the Great Salt Lake Desert area by sensors aboard Skylab and Nimbus 5 indicate that the microwave emission and backscatter were strongly influenced by contributions from subsurface layers of sediment saturated with brine. Correlations were noted between microwave backscatter response at approximately 33 deg from scatterometer (operating at 13.9 GHz) and the configuration of ground targets in Brazil as discerned from coarse scale maps. With limited, available ground truth, these correlations were sufficient to permit the production of image-like displays which bear a marked resemblance to known terrain features in several instances.

Moore, R. K.↗

The Helicity Sign of Flux Transfer Event Flux Ropes and Its Relationship to the Guide Field and Hall Physics in Magnetic Reconnection at the Magnetopause

Flux Transfer Events (FTEs) are transient magnetic flux ropes typically found at the Earth's magnetopause on the dayside. While it is known that FTEs are generated by magnetic reconnection, it remains unclear how the details of magnetic reconnection controls their properties. A recent study showed that the helicity sign of FTEs positively correlates with the east-west (B y ) component of the Interplanetary Magnetic Field (IMF). With data from the Cluster and Magnetospheric Multiscale missions, we performed a statistical study of 166 quasi force-free FTEs. We focus on their helicity sign and possible association with upstream solar wind conditions and local magnetic reconnection properties. Using both in situ data and magnetic shear modeling, we find that FTEs whose helicity sign corresponds to the IMF B y are associated with moderate magnetic shears while those that do not correspond to the IMF B y are associated with higher magnetic shears. While uncertainty in IMF propagation to the magnetopause may lead to randomness in the determination of the flux rope core field and helicity, we rather propose that for small IMF B y , which corresponds to high shear and low guide field, the Hall pattern of magnetic reconnection determines the FTE core field and helicity sign. In that context we explain how the temporal sequence of multiple X-line formation and the reconnection rate are important in determining the flux rope helicity sign. This work highlights a fundamental connection between kinetic processes at work in magnetic reconnection and the macroscale structure of FTEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

HipMCL: a high-performance parallel implementation of the Markov clustering algorithm for large-scale networks

Biological networks capture structural or functional properties of relevant entities such as molecules, proteins or genes. Characteristic examples are gene expression networks or protein–protein interaction networks, which hold information about functional affinities or structural similarities. Such networks have been expanding in size due to increasing scale and abundance of biological data. While various clustering algorithms have been proposed to find highly connected regions, Markov Clustering (MCL) has been one of the most successful approaches to cluster sequence similarity or expression networks. Despite its popularity, MCL’s scalability to cluster large datasets still remains a bottleneck due to high running times and memory demands. In this paper, we present High-performance MCL (HipMCL), a parallel implementation of the original MCL algorithm that can run on distributed-memory computers. We show that HipMCL can efficiently utilize 2000 compute nodes and cluster a network of ~70 million nodes with ~68 billion edges in ~2.4 h. By exploiting distributed-memory environments, HipMCL clusters large-scale networks several orders of magnitude faster than MCL and enables clustering of even bigger networks. Finally, HipMCL is based on MPI and OpenMP and is freely available under a modified BSD license.

59 BASIC BIOLOGICAL SCIENCES↗

High-energy γ -ray detection of supernova remnants in the Large Magellanic Cloud

ABSTRACT We present the results of a cluster search in the γ-ray sky images of the Large Magellanic Cloud (LMC) region by means of the Minimum Spanning Tree (MST) and DBSCAN algorithms, at energies higher than 6 and 10 GeV, using 12 yr of Fermi-LAT data. Several significant clusters were found, the majority of which associated with previously known γ-ray sources. We confirm our previous detection of the supernova remnants N 49B and N 63A and found new significant clusters associated with the SNRs N 49, N 186D, and N 44. These sources are among the brightest X-ray remnants in the LMC and corresponds to core-collapse supernovae interacting with dense H ii regions, indicating that a hadronic origin of high-energy photons is the most likely process.

Campana, R. (ORCID:0000000247945453)↗

Clustering procedures for the optimal selection of data sets from multiple crystals in macromolecular crystallography

A systematic approach to the scaling and merging of data from multiple crystals in macromolecular crystallography is introduced and explained. The availability of intense microbeam macromolecular crystallography beamlines at third-generation synchrotron sources has enabled data collection and structure solution from microcrystals of <10 µm in size. The increased likelihood of severe radiation damage where microcrystals or particularly sensitive crystals are used forces crystallographers to acquire large numbers of data sets from many crystals of the same protein structure. The associated analysis and merging of multi-crystal data is currently a manual and time-consuming step. Here, a computer program, BLEND, that has been written to assist with and automate many of the steps in this process is described. It is demonstrated how BLEND has successfully been used in the solution of a novel membrane protein.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Clustering-Based Predictive Analytics to Improve Scientific Data Discovery

Given the sheer volume of scientific data archived within the data-intensive projects at the US Department of Energy's Oak Ridge National Laboratory, finding precisely what data we are looking for may not be a trivial task; conversely, we may also miss a more prominent data product. To address such issues, we propose improving the data discovery system and using data analytics methods to comprehend what specific users might be interested in based on their physiological state, search patterns, and past data usage history. This work's primary goal is to prune the complexity, increase the visibility of popular data products, and direct users toward the data that best meet their needs. The proposed algorithm constructs a user profile based on the user's explicit or implicit interactions with the system, such as items they are currently looking at on-site and the key metadata mappings related to the data set. The pattern is then used to build a training data set, which will help find relevant data to recommend to the user.

Devarakonda, Ranjeet↗