Evidence of Substructure in the Cluster of Galaxies A3558

We investigate the dynamical properties of the cluster of galaxies A3558 (Shapley 8). Studying a region of one square degree ($\sim$ 3 Mpc$^2$) centered on the cluster cD galaxy, we have obtained a statistically complete photometric catalog with positions and magnitudes of 1421 galaxies (down to a limiting magnitude of $B \sim 21$). This catalog has been matched to the recent velocity data obtained by Mazure et al. (1997) and from the literature, yielding a radial velocity catalog containing 322 galaxies. Our analysis shows that the position/velocity space distribution of galaxies shows significant substructure. A central bimodal core detected previously in preliminary studies is confirmed by using the Adaptive Kernel Technique and Wavelet Analysis. We show that this central bimodal subtructure is nevertheless composed of a projected feature, kinematically unrelated to the cluster, plus a group of galaxies probably in its initial merging phase into a relaxed core. The cD velocity offset with respect to the average cluster redshift, reported earlier by several authors, is completely eliminated as a result of our dynamical analysis. The untangling of the relaxed core component also allows a better, more reliable determination of the central velocity dispersion, which in turn eliminates the ``$\beta$-problem'' for A3558. The cluster also shows a ``preferential'' distribution of subclumps coinciding with the direction of the major axis position angle of the cD galaxy and of the central X-ray emission ellipsoidal distribution, in agreement with an anisotropic merger scenario.Comment: 35 pages in latex, 17 figures in Postscript, accepted for publication in the Astrophysical Journa

Adaptive grid based localized learning for multidimensional data

Rapid advances in data-rich domains of science, technology, and business has amplified the computational challenges of Big Data synthesis necessary to slow the widening gap between the rate at which the data is being collected and analyzed for knowledge. This has led to the renewed need for efficient and accurate algorithms, framework, and algorithmic mechanisms essential for knowledge discovery, especially in the domains of clustering, classification, dimensionality reduction, feature ranking, and feature selection. However, data mining algorithms are frequently challenged by the sparseness due to the high dimensionality of the datasets in such domains which is particularly detrimental to the performance of unsupervised learning algorithms. The motivation for the research presented in this dissertation is to develop novel data mining algorithms to address the challenges of high dimensionality, sparseness and large volumes of datasets by using a unique grid-based localized learning paradigm for data movement clustering and classification schema. The grid-based learning is recognized in data mining as these algorithms are inherently efficient since they reduce the search space by partitioning the feature space into effective partitions. However, these approaches have not been successfully devised for supervised learning algorithms or sparseness reduction algorithm as they require careful estimation of grid sizes, partitions and data movement error calculations. Grid-based localized learning algorithms can scale well with an increase in dimensionality and the size of the datasets. To fulfill the goal of designing and developing learning algorithms that can handle data sparseness, high data dimensionality, and large size of data, in a concurrent manner to avoid the feature selection biases, a set of novel data mining algorithms using grid-based localized learning principles are developed and presented. The first algorithm is a unique computational framework for feature ranking that employs adaptive grid-based data shrinking for feature ranking. This method addresses the limitations of existing feature ranking methods by using a scoring function that discovers and exploits dependencies from all the features in the data. Data shrinking principles are established and metricized to capture and exploit dependencies between features. The second core algorithmic contribution is a novel supervised learning algorithm that utilizes grid-based localized learning to build a nonparametric classification model. In this classification model, feature space is divided using uniform/non-uniform partitions and data space subdivision is performed using a grid structure which is then used to build a classification model using grid-based nearest-neighbor learning. The third algorithm is an unsupervised clustering algorithm that is augmented with data shrinking to enhance the clustering performance of the algorithm. This algorithm addresses the limitations of the existing grid-based data shrinking and clustering algorithms by using an adaptive grid-based learning. Multiple experiments on a diversified set of datasets evaluate and discuss the effectiveness of dimensionality reduction, feature selection, unsupervised and supervised learning, and the scalability of the proposed methods compared to the established methods in the literature

Galaxy Masses

Galaxy masses play a fundamental role in our understanding of structure formation models. This review addresses the variety and reliability of mass estimators that pertain to stars, gas, and dark matter. The different sections on masses from stellar populations, dynamical masses of gas-rich and gas-poor galaxies, with some attention paid to our Milky Way, and masses from weak and strong lensing methods, all provide review material on galaxy masses in a self-consistent manner.Comment: 145 pages, 28 figures, to appear in Reviews of Modern Physics. Figure 22 is missing here, and Figs. 15, 26-28 are at low resolution. This version has a slightly different title and some typos fixed in Chapter 5. For the full review with figures, please consult: http://www.astro.queensu.ca/~courteau/GalaxyMasses_28apr2014.pd

GPR Method for the Detection and Characterization of Fractures and Karst Features: Polarimetry, Attribute Extraction, Inverse Modeling and Data Mining Techniques

The presence of fractures, joints and karst features within rock strongly influence the hydraulic and mechanical behavior of a rock mass, and there is a strong desire to characterize these features in a noninvasive manner, such as by using ground penetrating radar (GPR). These features can alter the incident waveform and polarization of the GPR signal depending on the aperture, fill and orientation of the features. The GPR methods developed here focus on changes in waveform, polarization or texture that can improve the detection and discrimination of these features within rock bodies. These new methods are utilized to better understand the interaction of an invasive shrub, Juniperus ashei, with subsurface flow conduits at an ecohydrologic experimentation plot situated on the limestone of the Edwards Aquifer, central Texas. First, a coherency algorithm is developed for polarimetric GPR that uses the largest eigenvalue of a scattering matrix in the calculation of coherence. This coherency is sensitive to waveshape and unbiased by the polarization of the GPR antennas, and it shows improvement over scalar coherency in detection of possible conduits in the plot data. Second, a method is described for full-waveform inversion of transmission data to quantitatively determine fracture aperture and electromagnetic properties of the fill, based on a thin-layer model. This inversion method is validated on synthetic data, and the results from field data at the experimentation plot show consistency with the reflection data. Finally, growing hierarchical self-organizing maps (GHSOM) are applied to the GPR data to discover new patterns indicative of subsurface features, without representative examples. The GHSOMs are able to distinguish patterns indicating soil filled cavities within the limestone. Using these methods, locations of soil filled cavities and the dominant flow conduits were indentified. This information helps to reconcile previous hydrologic experiments conducted at the site. Additionally, the GPR and hydrologic experiments suggests that Juniperus ashei significantly impacts infiltration by redirecting flow towards its roots occupying conduits and soil bodies within the rock. This research demonstrates that GPR provides a noninvasive tool that can improve future subsurface experimentation

A Comprehensive Survey on Particle Swarm Optimization Algorithm and Its Applications

Particle swarm optimization (PSO) is a heuristic global optimization method, proposed originally by Kennedy and Eberhart in 1995. It is now one of the most commonly used optimization techniques. This survey presented a comprehensive investigation of PSO. On one hand, we provided advances with PSO, including its modifications (including quantum-behaved PSO, bare-bones PSO, chaotic PSO, and fuzzy PSO), population topology (as fully connected, von Neumann, ring, star, random, etc.), hybridization (with genetic algorithm, simulated annealing, Tabu search, artificial immune system, ant colony algorithm, artificial bee colony, differential evolution, harmonic search, and biogeography-based optimization), extensions (to multiobjective, constrained, discrete, and binary optimization), theoretical analysis (parameter selection and tuning, and convergence analysis), and parallel implementation (in multicore, multiprocessor, GPU, and cloud computing forms). On the other hand, we offered a survey on applications of PSO to the following eight fields: electrical and electronic engineering, automation control systems, communication theory, operations research, mechanical engineering, fuel and energy, medicine, chemistry, and biology. It is hoped that this survey would be beneficial for the researchers studying PSO algorithms

Machine learning models for the prediction of pharmaceutical powder properties

Error on title page – year of award is 2023.Understanding how particle attributes affect the pharmaceutical manufacturing process performance remains a significant challenge for the industry, adding cost and time to the development of robust products and production routes. Tablet formation can be achieved by several techniques however, direct compression (DC) and granulation are the most widely used in industrial operations. DC is of particular interest as it offers lower-cost manufacturing and a streamlined process with fewer steps compared with other unit operations. However, to achieve the full potential benefits of DC for tablet manufacture, this places strict demands on material flow properties, blend uniformity, compactability, and lubrication, which need to be satisfied. DC is increasingly the preferred technique for pharmaceutical companies for oral solid dose manufacture, consequently making the flow prediction of pharmaceutical materials of increasing importance. Bulk properties are influenced by particle attributes, such as particle size and shape, which are defined during crystallization and/or milling processes. Currently, the suitability of raw materials and/or formulated blends for DC requires detailed characterization of the bulk properties. A key goal of digital design and Industry 4.0 concepts is through digital transformation of existing development steps be able to better predict properties whilst minimizing the amount of material and resources required to inform process selection during early- stage development. The work presented in Chapter 4 focuses on developing machine learning (ML) models to predict powder flow behaviour of routine, widely available pharmaceutical materials. Several datasets comprising powder attributes (particle size, shape, surface area, surface energy, and bulk density) and flow properties (flow function coefficient) have been built, for pure compounds, binary mixtures, and multicomponent formulations. Using these datasets, different ML models, including traditional ML (random forest, support vector machines, k nearest neighbour, gradient boosting, AdaBoost, Naïve Bayes, and logistic regression) classification and regression approaches, have been explored for the prediction of flow properties, via flow function coefficient. The models have been evaluated using multiple sampling methods and validated using external datasets, showing a performance over 80%, which is sufficiently high for their implementation to improve manufacturing efficiency. Finally, interpretability methods, namely SHAP (SHapley Additive exPlanaitions), have been used to understand the predictions of the machine learning models by determining how much each variable included in the training dataset has contributed to each final prediction. Chapter 5 expanded on the work presented in Chapter 4 by demonstrating the applicability of ML models for the classification of the viability of pharmaceutical formulations for continuous DC via flow function coefficient on their powder flow. More than 100 formulations were included in this model and the particle size and particle shape of the active pharmaceutical ingredients (APIs), the flow function coefficient of the APIs, and the concentration of the components of the formulations were used to build the training dataset. The ML models were evaluated using different sampling techniques, such as bootstrap sampling and 10-fold cross-validation, achieving a precision of 90%. Furthermore, Chapter 6 presents the comparison of two data-driven model approaches to predict powder flow: a Random Forest (RF) model and a Convolutional Neural Network (CNN) model. A total of 98 powders covering a wide range of particle sizes and shapes were assessed using static image analysis. The RF model was trained on the tabular data (particle size, aspect ratio, and circularity descriptors), and the CNN model was trained on the composite images. Both datasets were extracted from the same characterisation instrument. The data were split into training, testing, and validation sets. The results of the validation were used to compare the performance of the two approaches. The results revealed that both algorithms achieved a similar performance since the RF model and the CNN model achieved the same accuracy of 55%. Finally, other particle and bulk properties, i.e., bulk density, surface area, and surface energy, and their impact on the manufacturability and bioavailability of the drug product are explored in Chapter 7. The bulk density models achieved a high performance of 82%, the surface area models achieved a performance of 80%, and finally, the surface-energy models achieved a performance of 60%. The results of the models presented in this chapter pave the way to unified guidelines moving towards end-to-end continuous manufacturing by linking the manufacturability requirements and the bioavailability requirements.Understanding how particle attributes affect the pharmaceutical manufacturing process performance remains a significant challenge for the industry, adding cost and time to the development of robust products and production routes. Tablet formation can be achieved by several techniques however, direct compression (DC) and granulation are the most widely used in industrial operations. DC is of particular interest as it offers lower-cost manufacturing and a streamlined process with fewer steps compared with other unit operations. However, to achieve the full potential benefits of DC for tablet manufacture, this places strict demands on material flow properties, blend uniformity, compactability, and lubrication, which need to be satisfied. DC is increasingly the preferred technique for pharmaceutical companies for oral solid dose manufacture, consequently making the flow prediction of pharmaceutical materials of increasing importance. Bulk properties are influenced by particle attributes, such as particle size and shape, which are defined during crystallization and/or milling processes. Currently, the suitability of raw materials and/or formulated blends for DC requires detailed characterization of the bulk properties. A key goal of digital design and Industry 4.0 concepts is through digital transformation of existing development steps be able to better predict properties whilst minimizing the amount of material and resources required to inform process selection during early- stage development. The work presented in Chapter 4 focuses on developing machine learning (ML) models to predict powder flow behaviour of routine, widely available pharmaceutical materials. Several datasets comprising powder attributes (particle size, shape, surface area, surface energy, and bulk density) and flow properties (flow function coefficient) have been built, for pure compounds, binary mixtures, and multicomponent formulations. Using these datasets, different ML models, including traditional ML (random forest, support vector machines, k nearest neighbour, gradient boosting, AdaBoost, Naïve Bayes, and logistic regression) classification and regression approaches, have been explored for the prediction of flow properties, via flow function coefficient. The models have been evaluated using multiple sampling methods and validated using external datasets, showing a performance over 80%, which is sufficiently high for their implementation to improve manufacturing efficiency. Finally, interpretability methods, namely SHAP (SHapley Additive exPlanaitions), have been used to understand the predictions of the machine learning models by determining how much each variable included in the training dataset has contributed to each final prediction. Chapter 5 expanded on the work presented in Chapter 4 by demonstrating the applicability of ML models for the classification of the viability of pharmaceutical formulations for continuous DC via flow function coefficient on their powder flow. More than 100 formulations were included in this model and the particle size and particle shape of the active pharmaceutical ingredients (APIs), the flow function coefficient of the APIs, and the concentration of the components of the formulations were used to build the training dataset. The ML models were evaluated using different sampling techniques, such as bootstrap sampling and 10-fold cross-validation, achieving a precision of 90%. Furthermore, Chapter 6 presents the comparison of two data-driven model approaches to predict powder flow: a Random Forest (RF) model and a Convolutional Neural Network (CNN) model. A total of 98 powders covering a wide range of particle sizes and shapes were assessed using static image analysis. The RF model was trained on the tabular data (particle size, aspect ratio, and circularity descriptors), and the CNN model was trained on the composite images. Both datasets were extracted from the same characterisation instrument. The data were split into training, testing, and validation sets. The results of the validation were used to compare the performance of the two approaches. The results revealed that both algorithms achieved a similar performance since the RF model and the CNN model achieved the same accuracy of 55%. Finally, other particle and bulk properties, i.e., bulk density, surface area, and surface energy, and their impact on the manufacturability and bioavailability of the drug product are explored in Chapter 7. The bulk density models achieved a high performance of 82%, the surface area models achieved a performance of 80%, and finally, the surface-energy models achieved a performance of 60%. The results of the models presented in this chapter pave the way to unified guidelines moving towards end-to-end continuous manufacturing by linking the manufacturability requirements and the bioavailability requirements

Non-Brownian Particle Self-Assembly for Hierarchical Materials Development

Colloidal crystals have been explored in the literature for applications in molecular electronics, photonics, sensors, and drug delivery. Much of the research on colloidal crystals has been focused on nano-sized particles with limited attention directed towards building blocks with dimensions ranging from tens to hundreds of microns. This can be attributed, in part, to the fact that particles with greater than sub-micron dimensions do not naturally assemble in an organized fashion over reasonable time-scales due to the relatively small influence of thermalizing forces. Nevertheless, ordered arrays of large, micron-scale particles are of interest as a basis for the production of hierarchically structured materials with customizable pore sizes. Additionally, the ability to create materials from a bottom-up approach with these characteristics would allow for precise control over their pore structure (size and distribution) and surface properties (topography, functionalization and area), resulting in improved regulation of key characteristics such as mechanical strength, diffusive properties, and possibly even photonic properties. In this work, ultrasonic agitation is explored as a means of inducing large, non-Brownian microparticles (18-750 µm) to overcome kinetic barriers to rearrangement and, ultimately, to create close packed, highly ordered, crystals. Using ultrasonic agitation we have been able to create highly-ordered, two- and three-dimensional crystalline structures on a variety of length scales by adjusting external system properties. Additionally, by mixing particle populations, multicomponent crystals are created with complex organizational patterns, similar to those of stoichiometric chemical structures. By repurposing these crystalline materials as templates, a plethora of new hierarchical microarchitectures can be created for applications in fields such as biotechnology and energy. In this thesis we begin exploring applications in tissue (bone) engineering, catalysis, battery materials and the production of patchy particles via surface modification

Machine Learning for High-entropy Alloys: Progress, Challenges and Opportunities

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these mechanisms to design new HEAs are confronted with their high-dimensional chemical complexity, which presents unique challenges to (i) the theoretical modeling that needs accurate atomic interactions for atomistic simulations and (ii) constructing reliable macro-scale models for high-throughput screening of vast amounts of candidate alloys. Machine learning (ML) sheds light on these problems with its capability to represent extremely complex relations. This review highlights the success and promising future of utilizing ML to overcome these challenges. We first introduce the basics of ML algorithms and application scenarios. We then summarize the state-of-the-art ML models describing atomic interactions and atomistic simulations of thermodynamic and mechanical properties. Special attention is paid to phase predictions, planar-defect calculations, and plastic deformation simulations. Next, we review ML models for macro-scale properties, such as lattice structures, phase formations, and mechanical properties. Examples of machine-learned phase-formation rules and order parameters are used to illustrate the workflow. Finally, we discuss the remaining challenges and present an outlook of research directions, including uncertainty quantification and ML-guided inverse materials design.Comment: This review paper has been accepted by Progress in Materials Scienc

Proceedings of the second "international Traveling Workshop on Interactions between Sparse models and Technology" (iTWIST'14)

The implicit objective of the biennial "international - Traveling Workshop on Interactions between Sparse models and Technology" (iTWIST) is to foster collaboration between international scientific teams by disseminating ideas through both specific oral/poster presentations and free discussions. For its second edition, the iTWIST workshop took place in the medieval and picturesque town of Namur in Belgium, from Wednesday August 27th till Friday August 29th, 2014. The workshop was conveniently located in "The Arsenal" building within walking distance of both hotels and town center. iTWIST'14 has gathered about 70 international participants and has featured 9 invited talks, 10 oral presentations, and 14 posters on the following themes, all related to the theory, application and generalization of the "sparsity paradigm": Sparsity-driven data sensing and processing; Union of low dimensional subspaces; Beyond linear and convex inverse problem; Matrix/manifold/graph sensing/processing; Blind inverse problems and dictionary learning; Sparsity and computational neuroscience; Information theory, geometry and randomness; Complexity/accuracy tradeoffs in numerical methods; Sparsity? What's next?; Sparse machine learning and inference.Comment: 69 pages, 24 extended abstracts, iTWIST'14 website: http://sites.google.com/site/itwist1