Search results for: Graph Library

Authors: Leah Plocharczyk, Matthew Conner

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This paper analyzes the relatively new trend of PSE programs which seek to provide education, vocational training, and a college experience to individuals with an intellectual and developmental disability (IDD). Specifically, the paper examines the degree of interaction between PSE programs and the libraries of their college campuses. Using ThinkCollege, a clearinghouse and advocate for PSE programs, the researchers identified 293 programs throughout the country. These were all contacted with an email survey asking them about the nature of their involvement, if any, with the academic libraries on their campus. Where indicated by the responses, the libraries of PSE programs were contacted for additional information about their programming. Responses to the survey questions were tabulated and analyzed quantitatively. Written comments were analyzed for themes which were then tabulated. This paper presents the results of this study. They show obvious preferences for library programming, such as group formal instruction, individual liaisons, embedded reference, and various instructional designs. These are discussed in terms of special education principles of mainstreaming, level of restriction, training demands and cost effectiveness. The work serves as a foundation for best practices that can advance the field.

Keywords: disability studies, instructional design, universal design for learning, assessment methodology

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Authors: Gabriel Montague, Max Vilgalys, Catherine H. Crawford, Jorge Ortiz, Dava Newman

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There has never been so much publicly accessible atmospheric and environmental data. The possibilities of these data are exciting, but the sheer volume of available datasets represents a new challenge for researchers. The task of identifying and working with a new dataset has become more difficult with the amount and variety of available data. Datasets are often documented in ways that differ substantially from the common English used to describe the same topics. This presents a barrier not only for new scientists, but for researchers looking to find comparisons across multiple datasets or specialists from other disciplines hoping to collaborate. This paper proposes a method for addressing this obstacle: creating a knowledge graph to bridge the gap between everyday English language and the technical language surrounding these datasets. Knowledge graph generation is already a well-established field, although there are some unique challenges posed by working with Earth data. One is the sheer size of the databases – it would be infeasible to replicate or analyze all the data stored by an organization like The National Aeronautics and Space Administration (NASA) or the European Space Agency. Instead, this approach identifies topics from metadata available for datasets in NASA’s Earthdata database, which can then be used to directly request and access the raw data from NASA. By starting with a single metadata standard, this paper establishes an approach that can be generalized to different databases, but leaves the challenge of metadata harmonization for future work. Topics generated from the metadata are then linked to topics from a collection of English queries through a variety of standard and custom natural language processing (NLP) methods. The results from this method are then compared to a baseline of elastic search applied to the metadata. This comparison shows the benefits of the proposed knowledge graph system over existing methods, particularly in interpreting natural language queries and interpreting topics in metadata. For the research community, this work introduces an application of NLP to the ecological and environmental sciences, expanding the possibilities of how machine learning can be applied in this discipline. But perhaps more importantly, it establishes the foundation for a platform that can enable common English to access knowledge that previously required considerable effort and experience. By making this public data accessible to the full public, this work has the potential to transform environmental understanding, engagement, and action.

Keywords: earth metadata, knowledge graphs, natural language processing, question-answer systems

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Authors: J. K. Adedeji, M. O. Oyekanmi

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This paper has critically examined the use of Machine Learning procedures in curbing unauthorized access into valuable areas of an organization. The use of passwords, pin codes, user’s identification in recent times has been partially successful in curbing crimes involving identities, hence the need for the design of a system which incorporates biometric characteristics such as DNA and pattern recognition of variations in facial expressions. The facial model used is the OpenCV library which is based on the use of certain physiological features, the Raspberry Pi 3 module is used to compile the OpenCV library, which extracts and stores the detected faces into the datasets directory through the use of camera. The model is trained with 50 epoch run in the database and recognized by the Local Binary Pattern Histogram (LBPH) recognizer contained in the OpenCV. The training algorithm used by the neural network is back propagation coded using python algorithmic language with 200 epoch runs to identify specific resemblance in the exclusive OR (XOR) output neurons. The research however confirmed that physiological parameters are better effective measures to curb crimes relating to identities.

Keywords: biometric characters, facial recognition, neural network, OpenCV

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Authors: Sajeeha Ansar, Asad Ali Safi, Sheikh Ziauddin, Ahmad R. Shahid, Faraz Ahsan

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The most aggressive form of brain tumor is called glioma. Glioma is kind of tumor that arises from glial tissue of the brain and occurs quite often. A fully automatic 2D-CNN model for brain tumor segmentation is presented in this paper. We performed pre-processing steps to remove noise and intensity variances using N4ITK and standard intensity correction, respectively. We used Keras open-source library with Theano as backend for fast implementation of CNN model. In addition, we used BRATS 2015 MRI dataset to evaluate our proposed model. Furthermore, we have used SimpleITK open-source library in our proposed model to analyze images. Moreover, we have extracted random 2D patches for proposed 2D-CNN model for efficient brain segmentation. Extracting 2D patched instead of 3D due to less dimensional information present in 2D which helps us in reducing computational time. Dice Similarity Coefficient (DSC) is used as performance measure for the evaluation of the proposed method. Our method achieved DSC score of 0.77 for complete, 0.76 for core, 0.77 for enhanced tumor regions. However, these results are comparable with methods already implemented 2D CNN architecture.

Keywords: brain tumor segmentation, convolutional neural networks, deep learning, LGG

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Authors: Zahra Ramezanpanah, Joachim Carvallo, Aurelien Rodriguez

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This paper aims to detect anomalies in streaming data using machine learning algorithms. In this regard, we designed two separate pipelines and evaluated the effectiveness of each separately. The first pipeline, based on supervised machine learning methods, consists of two phases. In the first phase, we trained several supervised models using the UNSW-NB15 data-set. We measured the efficiency of each using different performance metrics and selected the best model for the second phase. At the beginning of the second phase, we first, using Argus Server, sniffed a local area network. Several types of attacks were simulated and then sent the sniffed data to a running algorithm at short intervals. This algorithm can display the results of each packet of received data in real-time using the trained model. The second pipeline presented in this paper is based on unsupervised algorithms, in which a Temporal Graph Network (TGN) is used to monitor a local network. The TGN is trained to predict the probability of future states of the network based on its past behavior. Our contribution in this section is introducing an indicator to identify anomalies from these predicted probabilities.

Keywords: temporal graph network, anomaly detection, cyber security, IDS

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Authors: Ionut Vintu, Stefan Laible, Ruth Schulz

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Agricultural robotics has been developing steadily over recent years, with the goal of reducing and even eliminating pesticides used in crops and to increase productivity by taking over human labor. The majority of crops are arranged in rows. The first step towards autonomous robots, capable of driving in fields and performing crop-handling tasks, is for robots to robustly detect the rows of plants. Recent work done towards autonomous driving between plant rows offers big robotic platforms equipped with various expensive sensors as a solution to this problem. These platforms need to be driven over the rows of plants. This approach lacks flexibility and scalability when it comes to the height of plants or distance between rows. This paper proposes instead an algorithm that makes use of cheaper sensors and has a higher variability. The main application is in tree nurseries. Here, plant height can range from a few centimeters to a few meters. Moreover, trees are often removed, leading to gaps within the plant rows. The core idea is to combine row detection algorithms with graph-based localization methods as they are used in SLAM. Nodes in the graph represent the estimated pose of the robot, and the edges embed constraints between these poses or between the robot and certain landmarks. This setup aims to improve individual plant detection and deal with exception handling, like row gaps, which are falsely detected as an end of rows. Four methods were developed for detecting row structures in the fields, all using a point cloud acquired with a 3D LiDAR as an input. Comparing the field coverage and number of damaged plants, the method that uses a local map around the robot proved to perform the best, with 68% covered rows and 25% damaged plants. This method is further used and combined with a graph-based localization algorithm, which uses the local map features to estimate the robot’s position inside the greater field. Testing the upgraded algorithm in a variety of simulated fields shows that the additional information obtained from localization provides a boost in performance over methods that rely purely on perception to navigate. The final algorithm achieved a row coverage of 80% and an accuracy of 27% damaged plants. Future work would focus on achieving a perfect score of 100% covered rows and 0% damaged plants. The main challenges that the algorithm needs to overcome are fields where the height of the plants is too small for the plants to be detected and fields where it is hard to distinguish between individual plants when they are overlapping. The method was also tested on a real robot in a small field with artificial plants. The tests were performed using a small robot platform equipped with wheel encoders, an IMU and an FX10 3D LiDAR. Over ten runs, the system achieved 100% coverage and 0% damaged plants. The framework built within the scope of this work can be further used to integrate data from additional sensors, with the goal of achieving even better results.

Keywords: 3D LiDAR, agricultural robots, graph-based localization, row detection

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Authors: Usman Ahmed Adam, Umar Ibrahim, Ezra S. Gbaje

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This study is posed to explore the practice of Public Access Computers (PACs) in academic libraries in Kaduna State, Nigeria. The study aimed to determine the computers and other tools available, their services and challenges of the practices. Three questions were framed to identify number of public computers and tools available, their services and problems faced during the practice. The study used qualitative research design along with semi-constructed interview and observation as tools for data collection. Descriptive analysis was employed to analyze the data. The sample size of the study comprises 52 librarian and IT staff from the seven academic institutions in Kaduna State. The findings revealed that, PACs were provided for access to the Internet, digital resources, library catalogue and training services. The study further explored that, despite the limit number of the computers, users were not allowed to enjoy many services. The study recommends that libraries in Kaduna state should provide more public computers to be able to cover the population of their users; libraries should allow users to use the computers without limitations and restrictions.

Keywords: academic libraries, computers in library, digital libraries, public computers

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Authors: M. Helen

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Chemical graph serves as a convenient model for any real or abstract chemical system. Dendrimers are novel three dimensional hyper branched globular nanopolymeric architectures. Drug delivery scientists are especially enthusiastic about possible utility of dendrimers as drug delivery tool. Dendrimers like poly L lysine (PLL), poly-propylene imine (PPI) and poly-amidoamine (PAMAM), etc., are used as gene carrier in drug delivery system because of their chemical characteristics. These characteristics of chemical compounds are analysed using topological indices (invariants under graph isomorphism) such as Wiener index, Zagreb index, etc., Prof. V. R. Kulli motivated by the application of Zagreb indices in finding the total π energy and derived Gourava indices which is an improved version over Zagreb indices. In this paper, we study the structure of PLL-Dendrimer that has the following applications: reduction in toxicity, colon delivery, and topical delivery. Also, we determine first and second Gourava indices, first and second hyper Gourava indices, product and sum connectivity Gourava indices for PLL-Dendrimer. Gourava Indices have found applications in Quantitative Structure-Property Relationship (QSPR)/ Quantitative Structure-Activity Relationship (QSAR) studies.

Keywords: connectivity Gourava indices, dendrimer, Gourava indices, hyper GouravaG indices

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Authors: Skiker Kaoutar, Mounir Maouene

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Neuroimaging studies have shown that animal and tool concepts rely on distinct networks of brain areas. Animal concepts depend predominantly on temporal areas while tool concepts rely on fronto-temporo-parietal areas. However, the origin of this neurofunctional distinction for processing animal and tool concepts remains still unclear. Here, we address this question from a network perspective suggesting that the neural distinction between animals and tools might reflect the differences in their structural semantic networks. We build semantic networks for animal and tool concepts derived from Mc Rae and colleagues’s behavioral study conducted on a large number of participants. These two networks are thus analyzed through a large number of graph theoretical measures for small-worldness: centrality, clustering coefficient, average shortest path length, as well as resistance to random and targeted attacks. The results indicate that both animal and tool networks have small-world properties. More importantly, the animal network is more vulnerable to targeted attacks compared to the tool network a result that correlates with brain lesions studies.

Keywords: animals, tools, network, semantics, small-world, resilience to damage

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Authors: Tracey Woods

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In the ever-evolving landscape of academia, the traditional role of the librarian has undergone a remarkable transformation. Once considered as custodians of books and gatekeepers of information, librarians have the potential to take on the vital role of facilitators of cross and inter-disciplinary projects. This shift is driven by the growing recognition of the value of interdisciplinary collaboration in addressing complex research questions in pursuit of novel solutions to real-world problems. This paper shall explore the potential of the academic librarian’s role in facilitating innovative, multi-disciplinary projects, both recognising and validating the vital role that the librarian plays in a somewhat underplayed profession. Academic libraries support teaching, the strengthening of knowledge discourse, and, potentially, the development of innovative practices. As the role of the library gradually morphs from a quiet repository of books to a community-based information hub, a potential opportunity arises. The academic librarian’s role is to build knowledge across a wide span of topics, from the advancement of AI to subject-specific information, and, whilst librarians are generally not offered the research opportunities and funding that the traditional academic disciplines enjoy, they are often invited to help build research in support of the academic. This identifies that one of the primary skills of any 21st-century librarian must be the ability to collaborate and facilitate multi-disciplinary projects. In universities seeking to develop research diversity and academic performance, there is an increasing awareness of the need for collaboration between faculties to enable novel directions and advancements. This idea has been documented and discussed by several researchers; however, there is not a great deal of literature available from recent studies. Having a team based in the library that is adept at creating effective collaborative partnerships is valuable for any academic institution. This paper outlines the development of such a project, initiated within and around an identified library-specific need: the replication of fragile special collections for object-based learning. The research was developed as a multi-disciplinary project involving the faculties of engineering (digital twins lab), architecture, design, and education. Centred around methods for developing a fragile archive into a series of tactile objects furthers knowledge and understanding in both the role of the library as a facilitator of projects, chairing and supporting, alongside contributing to the research process and innovating ideas through the bank of knowledge found amongst the staff and their liaising capabilities. This paper shall present the method of project development from the initiation of ideas to the development of prototypes and dissemination of the objects to teaching departments for analysis. The exact replication of artefacts is also balanced with the adaptation and evolutionary speculations initiated by the design team when adapted as a teaching studio method. The dynamic response required from the library to generate and facilitate these multi-disciplinary projects highlights the information expertise and liaison skills that the librarian possesses. As academia embraces this evolution, the potential for groundbreaking discoveries and innovative solutions across disciplines becomes increasingly attainable.

Keywords: Liaison librarian, multi-disciplinary collaborations, library innovations, librarian stakeholders

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Authors: S. Pramanik

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Since the early ages, the Hindu temples have been interpreted through various Vedic philosophies. These temples are visited by pilgrims which demonstrate the rituals and religious belief of communities, reflecting a variety of actions and behaviors. Darsana— a direct seeing, is a part of the pilgrimage activity. During the process of Darsana, a devotee is prepared for entry in the temple to realize the cognizing Truth culminating in visualizing the idol of God, placed at the Garbhagriha (sanctum sanctorum). For this, the pilgrim must pass through a sequential arrangement of spaces. During the process of progress, the pilgrims visualize the spaces differently from various points of views. The viewpoints create a variety of spatial patterns in the minds of pilgrims coherent to the Hindu philosophies. The space organization and its order are perceived by various techniques of spatial analysis. A temple, as examples of Kalinga stylistic variations, has been chosen for the study. This paper intends to demonstrate some visual patterns generated during the process of Darsana (visibility) and its accessibility by Point Isovist Studies and Visibility Graph Analysis from the entrance (Simha Dwara) to The Sanctum sanctorum (Garbhagriha).

Keywords: Hindu temple architecture, point isovist, space syntax analysis, visibility graph analysis

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Authors: María Dolores Caro, Eugenio M. Fedriani, Ángel F. Tenorio

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The transportation of dangerous goods by lorries throughout Europe must be done by using the roads conforming the European Road Transport Network. In this network, there are several parking areas where lorry drivers can park to rest according to the regulations. According to the "European Agreement concerning the International Carriage of Dangerous Goods by Road", parking areas where lorries transporting dangerous goods can park to rest, must follow several security stipulations to keep safe the rest of road users. At this respect, these lorries must be parked in adapted areas with strict and permanent surveillance measures. Moreover, drivers must satisfy several restrictions about resting and driving time. Under these facts, one may expect that there exist enough parking areas for the transport of this type of goods in order to obey the regulations prescribed by the European Union and its member countries. However, the already-existing parking areas are not sufficient to cover all the stops required by drivers transporting dangerous goods. Our main goal is, starting from the already-existing parking areas and the loading-and-unloading location, to provide an optimal answer to the following question: how many additional parking areas must be built and where must they be located to assure that lorry drivers can transport dangerous goods following all the stipulations about security and safety for their stops? The sense of the word “optimal” is due to the fact that we give a global solution for the location of parking areas throughout the whole European Road Transport Network, adjusting the number of additional areas to be as lower as possible. To do so, we have modeled the problem using graph theory since we are working with a road network. As nodes, we have considered the locations of each already-existing parking area, each loading-and-unloading area each road bifurcation. Each road connecting two nodes is considered as an edge in the graph whose weight corresponds to the distance between both nodes in the edge. By applying a new efficient algorithm, we have found the additional nodes for the network representing the new parking areas adapted for dangerous goods, under the fact that the distance between two parking areas must be less than or equal to 400 km.

Keywords: trans-european transport network, dangerous goods, parking areas, graph-based modeling

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Authors: Yu Song, Yuefei Jin

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Urban public transportation can be integrated when there is an efficient connection between urban rail lines, however, there are currently no effective or quick solutions being investigated for this connection. This paper analyzes the space-time distribution and travel demand of passenger connection travel based on taxi track data and data from the road network, excavates potential bus connection stations based on potential connection demand data, and introduces the link growth probability model in the complex network to solve the basic connection bus lines in order to ascertain the direction of the bus lines that are the most connected given the demand characteristics. Then, a tree view exhaustive approach based on constraints is suggested based on graph theory, which can hasten the convergence of findings while doing chain calculations. This study uses WEI QU NAN Station, the Xi'an Metro Line 2 terminal station in Shaanxi Province, as an illustration, to evaluate the model's and the solution method's efficacy. According to the findings, 153 prospective stations have been dug up in total, the feeder bus network for the entire line has been laid out, and the best route adjustment strategy has been found.

Keywords: feeder bus, route optimization, link growth probability, the graph theory

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Authors: Yonas Shuke Kitawa

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Background: Although malaria incidence has substantially fallen sharply over the past few years, the rate of decline varies by district, time, and malaria type. Despite this turn-down, malaria remains a major public health threat in various districts of Ethiopia. Consequently, the present study is aimed at developing a predictive model that helps to identify the spatio-temporal variation in malaria risk by multiple plasmodium species. Methods: We propose a multivariate spatio-temporal Bayesian model to obtain a more coherent picture of the temporally varying spatial variation in disease risk. The spatial autocorrelation in such a data set is typically modeled by a set of random effects that assign a conditional autoregressive prior distribution. However, the autocorrelation considered in such cases depends on a binary neighborhood matrix specified through the border-sharing rule. Over here, we propose a graph-based optimization algorithm for estimating the neighborhood matrix that merely represents the spatial correlation by exploring the areal units as the vertices of a graph and the neighbor relations as the series of edges. Furthermore, we used aggregated malaria count in southern Ethiopia from August 2013 to May 2019. Results: We recognized that precipitation, temperature, and humidity are positively associated with the malaria threat in the area. On the other hand, enhanced vegetation index, nighttime light (NTL), and distance from coastal areas are negatively associated. Moreover, nonlinear relationships were observed between malaria incidence and precipitation, temperature, and NTL. Additionally, lagged effects of temperature and humidity have a significant effect on malaria risk by either species. More elevated risk of P. falciparum was observed following the rainy season, and unstable transmission of P. vivax was observed in the area. Finally, P. vivax risks are less sensitive to environmental factors than those of P. falciparum. Conclusion: The improved inference was gained by employing the proposed approach in comparison to the commonly used border-sharing rule. Additionally, different covariates are identified, including delayed effects, and elevated risks of either of the cases were observed in districts found in the central and western regions. As malaria transmission operates in a spatially continuous manner, a spatially continuous model should be employed when it is computationally feasible.

Keywords: disease mapping, MSTCAR, graph-based optimization algorithm, P. falciparum, P. vivax, waiting matrix

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Authors: Taras Agryzkov, Jose L. Oliver, Leandro Tortosa, Jose Vicent

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This paper aims to demonstrate how network models can be used to understand and to deal with some aspects of urban complexity. As it is well known, the Theory of Architecture and Urbanism has been using for decades’ intellectual tools based on the ‘sciences of complexity’ as a strategy to propose theoretical approaches about cities and about architecture. In this sense, it is possible to find a vast literature in which for instance network theory is used as an instrument to understand very diverse questions about cities: from their commercial activity to their heritage condition. The contribution of this research consists in adding one step of complexity to this process: instead of working with one single primal graph as it is usually done, we will show how new network models arise from the consideration of two different primal graphs interacting in two layers. When we model an urban network through a mathematical structure like a graph, the city is usually represented by a set of nodes and edges that reproduce its topology, with the data generated or extracted from the city embedded in it. All this information is normally displayed in a single layer. Here, we propose to separate the information in two layers so that we can evaluate the interaction between them. Besides, both layers may be composed of structures that do not have to coincide: from this bi-layer system, groups of interactions emerge, suggesting reflections and in consequence, possible actions.

Keywords: graphs, mathematics, networks, urban studies

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Authors: Augustine Okolie, Johannes Müller, Mirjam Kretzchmar

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We adopt a maximum-likelihood framework to estimate parameters of a stochastic susceptible-infected-recovered (SIR) model with contact tracing on a rooted random tree. Given the number of detectees per index case, our estimator allows to determine the degree distribution of the random tree as well as the tracing probability. Since we do not discover all infectees via contact tracing, this estimation is non-trivial. To keep things simple and stable, we develop an approximation suited for realistic situations (contract tracing probability small, or the probability for the detection of index cases small). In this approximation, the only epidemiological parameter entering the estimator is the basic reproduction number R0. The estimator is tested in a simulation study and applied to covid-19 contact tracing data from India. The simulation study underlines the efficiency of the method. For the empirical covid-19 data, we are able to compare different degree distributions and perform a sensitivity analysis. We find that particularly a power-law and a negative binomial degree distribution meet the data well and that the tracing probability is rather large. The sensitivity analysis shows no strong dependency on the reproduction number.

Keywords: stochastic SIR model on graph, contact tracing, branching process, parameter inference

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Authors: Somayeh Sadat Hashemi Kamangar, Fatemeh Bakouie, Shahriar Gharibzadeh

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In this study, we target to exploit Maximum Spanning Trees (MST) of children's semantic networks to investigate their language development. To do so, we examine the graph-theoretic properties of word-embedding networks. The networks are made of words children learn prior to the age of 30 months as the nodes and the links which are built from the cosine vector similarity of words normatively acquired by children prior to two and a half years of age. These networks are weighted graphs and the strength of each link is determined by the numerical similarities of the two words (nodes) on the sides of the link. To avoid changing the weighted networks to the binaries by setting a threshold, constructing MSTs might present a solution. MST is a unique sub-graph that connects all the nodes in such a way that the sum of all the link weights is maximized without forming cycles. MSTs as the backbone of the semantic networks are suitable to examine developmental changes in semantic network topology in children. From these trees, several parameters were calculated to characterize the developmental change in network organization. We showed that MSTs provides an elegant method sensitive to capture subtle developmental changes in semantic network organization.

Keywords: maximum spanning trees, word-embedding, semantic networks, language development

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Authors: Jérémie Ochin

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Soccer analytics are built on two data sources: the frame-by-frame position of each player on the terrain and the sequences of events, such as ball drive, pass, cross, shot, throw-in... With more than 2000 ball-events per soccer game, their precise and exhaustive annotation, based on a monocular video stream such as a TV broadcast, remains a tedious and costly manual task. State-of-the-art methods for spatio-temporal action detection from a monocular video stream, often based on 3D convolutional neural networks, are close to reach levels of performances in mean Average Precision (mAP) compatibles with the automation of such task. Nevertheless, to meet their expectation of exhaustiveness in the context of data analytics, such methods must be applied in a regime of high recall – low precision, using low confidence score thresholds. This setting unavoidably leads to the detection of false positives that are the product of the well documented overconfidence behaviour of neural networks and, in this case, their limited access to contextual information and understanding of the game: their predictions are highly unstructured. Based on the assumption that professional soccer players’ behaviour, pose, positions and velocity are highly interrelated and locally driven by the player performing a ball-action, it is hypothesized that the addition of information regarding surrounding player’s appearance, positions and velocity in the prediction methods can improve their metrics. Several methods are compared to build a proper representation of the game surrounding a player, from handcrafted features of the local graph, based on domain knowledge, to the use of Graph Neural Networks trained in an end-to-end fashion with existing state-of-the-art 3D convolutional neural networks. It is shown that the inclusion of information regarding surrounding players helps reaching higher metrics.

Keywords: fine-grained action recognition, human action recognition, convolutional neural networks, graph neural networks, spatio-temporal action recognition

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Authors: Akeel A. Shah, Tong Zhang

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Computational approaches to learning the properties of materials are commonplace, motivated by the need to screen or design materials for a given application, e.g., semiconductors and energy storage. Experimental approaches can be both time consuming and costly. Unfortunately, computational approaches such as ab-initio electronic structure calculations and classical or ab-initio molecular dynamics are themselves can be too slow for the rapid evaluation of materials, often involving thousands to hundreds of thousands of candidates. Machine learning assisted approaches have been developed to overcome the time limitations of purely physics-based approaches. These approaches, on the other hand, require large volumes of data for training (hundreds of thousands on many standard data sets such as QM7b). This means that they are limited by how quickly such a large data set of physics-based simulations can be established. At high fidelity, such as configuration interaction, composite methods such as G4, and coupled cluster theory, gathering such a large data set can become infeasible, which can compromise the accuracy of the predictions - many applications require high accuracy, for example band structures and energy levels in semiconductor materials and the energetics of charge transfer in energy storage materials. In order to circumvent this problem, multi-fidelity approaches can be adopted, for example the Δ-ML method, which learns a high-fidelity output from a low-fidelity result such as Hartree-Fock or density functional theory (DFT). The general strategy is to learn a map between the low and high fidelity outputs, so that the high-fidelity output is obtained a simple sum of the physics-based low-fidelity and correction, Although this requires a low-fidelity calculation, it typically requires far fewer high-fidelity results to learn the correction map, and furthermore, the low-fidelity result, such as Hartree-Fock or semi-empirical ZINDO, is typically quick to obtain, For high-fidelity outputs the result can be an order of magnitude or more in speed up. In this work, a new multi-fidelity approach is developed, based on a graph convolutional network (GCN) combined with semi-supervised learning. The GCN allows for the material or molecule to be represented as a graph, which is known to improve accuracy, for example SchNet and MEGNET. The graph incorporates information regarding the numbers of, types and properties of atoms; the types of bonds; and bond angles. They key to the accuracy in multi-fidelity methods, however, is the incorporation of low-fidelity output to learn the high-fidelity equivalent, in this case by learning their difference. Semi-supervised learning is employed to allow for different numbers of low and high-fidelity training points, by using an additional GCN-based low-fidelity map to predict high fidelity outputs. It is shown on 4 different data sets that a significant (at least one order of magnitude) increase in accuracy is obtained, using one to two orders of magnitude fewer low and high fidelity training points. One of the data sets is developed in this work, pertaining to 1000 simulations of quinone molecules (up to 24 atoms) at 5 different levels of fidelity, furnishing the energy, dipole moment and HOMO/LUMO.

Keywords: .materials screening, computational materials, machine learning, multi-fidelity, graph convolutional network, semi-supervised learning

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Authors: Michela Quadrini

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Chord diagrams occur in mathematics, from the study of RNA to knot theory. They are widely used in theory of knots and links for studying the finite type invariants, whereas in molecular biology one important motivation to study chord diagrams is to deal with the problem of RNA structure prediction. An RNA molecule is a linear polymer, referred to as the backbone, that consists of four types of nucleotides. Each nucleotide is represented by a point, whereas each chord of the diagram stands for one interaction for Watson-Crick base pairs between two nonconsecutive nucleotides. A chord diagram is an oriented circle with a set of n pairs of distinct points, considered up to orientation preserving diffeomorphisms of the circle. A linear chord diagram (LCD) is a special kind of graph obtained cutting the oriented circle of a chord diagram. It consists of a line segment, called its backbone, to which are attached a number of chords with distinct endpoints. There is a natural fattening on any linear chord diagram; the backbone lies on the real axis, while all the chords are in the upper half-plane. Each linear chord diagram has a natural genus of its associated surface. To each chord diagram and linear chord diagram, it is possible to associate the intersection graph. It consists of a graph whose vertices correspond to the chords of the diagram, whereas the chord intersections are represented by a connection between the vertices. Such intersection graph carries a lot of information about the diagram. Our goal is to define an LCD equivalence class in terms of identity of intersection graphs, from which many chord diagram invariants depend. For studying these invariants, we introduce a new representation of Linear Chord Diagrams based on a set of appropriate topological operators that permits to model LCD in terms of the relations among chords. Such set is composed of: crossing, nesting, and concatenations. The crossing operator is able to generate the whole space of linear chord diagrams, and a multiple context free grammar able to uniquely generate each LDC starting from a linear chord diagram adding a chord for each production of the grammar is defined. In other words, it allows to associate a unique algebraic term to each linear chord diagram, while the remaining operators allow to rewrite the term throughout a set of appropriate rewriting rules. Such rules define an LCD equivalence class in terms of the identity of intersection graphs. Starting from a modelled RNA molecule and the linear chord, some authors proposed a topological classification and folding. Our LCD equivalence class could contribute to the RNA folding problem leading to the definition of an algorithm that calculates the free energy of the molecule more accurately respect to the existing ones. Such LCD equivalence class could be useful to obtain a more accurate estimate of link between the crossing number and the topological genus and to study the relation among other invariants.

Keywords: chord diagrams, linear chord diagram, equivalence class, topological language

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Authors: Imene Skhakhfa, Lahbaci Ouerdachi

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To ensure the overall coherence of simulated results, it is necessary to develop a robust validation process. In many applications, it is no longer content to calibrate and validate the model only in relation to the hydro graph measured at the outlet, but we try to better simulate the functioning of the watershed in space. Therefore the timing also performs compared to other variables such as water level measurements in intermediate stations or groundwater levels. As part of this work, we limit ourselves to modeling flood of short duration for which the process of evapotranspiration is negligible. The main parameters to identify the models are related to the method of unit hydro graph (HU). Three different models were tested: SNYDER, CLARK and SCS. These models differ in their mathematical structure and parameters to be calibrated while hydrological data are the same, the initial water content and precipitation. The models are compared on the basis of their performance in terms six objective criteria, three global criteria and three criteria representing volume, peak flow, and the mean square error. The first type of criteria gives more weight to strong events whereas the second considers all events to be of equal weight. The results show that the calibrated parameter values are dependent and also highlight the problems associated with the simulation of low flow events and intermittent precipitation.

Keywords: model calibration, intensity, runoff, hydrograph

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Authors: Sai Sudarshan, Harsh Vyas, Riddhiman Sherlekar

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The oil and gas industry has been unwilling to adopt stochastic definition of reserves. Nevertheless, Monte Carlo simulation methods have gained acceptance by engineers, geoscientists and other professionals who want to evaluate prospects or otherwise analyze problems that involve uncertainty. One of the common applications of Monte Carlo simulation is the estimation of recoverable hydrocarbon from a reservoir.Monte Carlo Simulation makes use of random samples of parameters or inputs to explore the behavior of a complex system or process. It finds application whenever one needs to make an estimate, forecast or decision where there is significant uncertainty. First, the project focuses on performing Monte-Carlo Simulation on a given data set using U. S Department of Energy’s MonteCarlo Software, which is a freeware e&p tool. Further, an algorithm for simulation has been developed for MATLAB and program performs simulation by prompting user for input distributions and parameters associated with each distribution (i.e. mean, st.dev, min., max., most likely, etc.). It also prompts user for desired probability for which reserves are to be calculated. The algorithm so developed and tested in MATLAB further finds implementation in Python where existing libraries on statistics and graph plotting have been imported to generate better outcome. With PyQt designer, codes for a simple graphical user interface have also been written. The graph so plotted is then validated with already available results from U.S DOE MonteCarlo Software.

Keywords: simulation, probability, confidence interval, sensitivity analysis

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Authors: Archana Singh, Jyoti Agarwal, Ajay Rana

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Data Mining is an efficient technology to discover patterns in large databases. Association Rule Mining techniques are used to find the correlation between the various item sets in a database, and this co-relation between various item sets are used in decision making and pattern analysis. In recent years, the problem of finding association rules from large datasets has been proposed by many researchers. Various research papers on association rule mining (ARM) are studied and analyzed first to understand the existing algorithms. Apriori algorithm is the basic ARM algorithm, but it requires so many database scans. In DIC algorithm, less amount of database scan is needed but complex data structure lattice is used. The main focus of this paper is to propose a new optimized algorithm (Friendly Algorithm) and compare its performance with the existing algorithms A data set is used to find out frequent itemsets and association rules with the help of existing and proposed (Friendly Algorithm) and it has been observed that the proposed algorithm also finds all the frequent itemsets and essential association rules from databases as compared to existing algorithms in less amount of database scan. In the proposed algorithm, an optimized data structure is used i.e. Graph and Adjacency Matrix.

Keywords: association rules, data mining, dynamic item set counting, FP-growth, friendly algorithm, graph

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Authors: Lakrim Abderrazak, Tahri Driss

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This paper presents a new behavioural electrothermal model of power Silicon Carbide (SiC) MOSFET under SPICE. This model is based on the MOS model level 1 of SPICE, in which phenomena such as Drain Leakage Current IDSS, On-State Resistance RDSon, gate Threshold voltage VGSth, the transconductance (gfs), I-V Characteristics Body diode, temperature-dependent and self-heating are included and represented using behavioural blocks ABM (Analog Behavioural Models) of Spice library. This ultimately makes this model flexible and easily can be integrated into the various Spice -based simulation softwares. The internal junction temperature of the component is calculated on the basis of the thermal model through the electric power dissipated inside and its thermal impedance in the form of the localized Foster canonical network. The model parameters are extracted from manufacturers' data (curves data sheets) using polynomial interpolation with the method of simulated annealing (S A) and weighted least squares (WLS). This model takes into account the various important phenomena within transistor. The effectiveness of the presented model has been verified by Spice simulation results and as well as by data measurement for SiC MOS transistor C2M0025120D CREE (1200V, 90A).

Keywords: SiC power MOSFET, DC electro-thermal model, ABM Spice library, SPICE modelling, behavioural model, C2M0025120D CREE.

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Authors: Anika Chebrolu

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Mono-targeted drugs can be of limited efficacy against complex diseases. Recently, multi-target drug design has been approached as a promising tool to fight against these challenging diseases. However, the scope of current computational approaches for multi-target drug design is limited. DeepLig presents a de-novo drug discovery platform that uses reinforcement learning to generate and optimize novel, potent, and multitargeted drug candidates against protein targets. DeepLig’s model consists of two networks in interplay: a generative network and a predictive network. The generative network, a Stack- Augmented Recurrent Neural Network, utilizes a stack memory unit to remember and recognize molecular patterns when generating novel ligands from scratch. The generative network passes each newly created ligand to the predictive network, which then uses multiple Graph Attention Networks simultaneously to forecast the average binding affinity of the generated ligand towards multiple target proteins. With each iteration, given feedback from the predictive network, the generative network learns to optimize itself to create molecules with a higher average binding affinity towards multiple proteins. DeepLig was evaluated based on its ability to generate multi-target ligands against two distinct proteins, multi-target ligands against three distinct proteins, and multi-target ligands against two distinct binding pockets on the same protein. With each test case, DeepLig was able to create a library of valid, synthetically accessible, and novel molecules with optimal and equipotent binding energies. We propose that DeepLig provides an effective approach to design multi-targeted drug therapies that can potentially show higher success rates during in-vitro trials.

Keywords: drug design, multitargeticity, de-novo, reinforcement learning

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Authors: Maryam Alkhalosi, Ahmad Naddaf, Rana Alani

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Qatar National Library has its main accounts on social media, which presents the general image of the library and its daily news. A paper will be presented based on a case study researching the outcome of having a separate Instagram account led by librarians, not the Communication Department of the library. The main purpose of the librarians-led account is to promote librarians’ services and events, such as research consultation, reference questions, community engagement programs, collection marketing, etc. all in the way that librarians think it reflects their role in the community. Librarians had several obstacles to help users understanding librarians' roles. As was noticed that Instagram is the most popular social media platform in Qatar, it was selected to promote how librarians can help users through a focused account to create a direct channel between librarians and users. Which helps librarians understand users’ needs and interests. This research will use a quantitative approach depending on the case study, librarians have used their case in the department of Research and learning to find out the best practices might help in promoting the librarians' services and reaching out to a bigger number of users. Through the descriptive method, this research will describe the changes observed in the numbers of community users who interact with the Instagram account and engaged in librarians’ events. Statistics of this study are based on three main sources: 1. The internal monthly statistics sheet of events and programs held by the Research and Learning Department. 2. The weekly tracking of the Instagram account statistics. 3. Instagram’s tools such as polls, quizzes, questions, etc. This study will show the direct effect of a librarian-led Instagram account on the number of community members who participate and engage in librarian-led programs and services. In addition to highlighting the librarians' role directly with the community members. The study will also show the best practices on Instagram, which helps reaching a wider community of users. This study is important because, in the region, there is a lack of studies focusing on librarianship, especially on contemporary problems and its solution. Besides, there is a lack of understanding of the role of a librarian in the Arab region. The research will also highlight how librarians can help the public and researchers as well. All of these benefits can come through one popular easy channel in social media. From another side, this paper is a chance to share the details of this experience starting from scratch, including the phase of setting the policy and guidelines of managing the social media account, until librarians reached to a point where the benefits of this experience are in reality. This experience had even added many skills to the librarians.

Keywords: librarian’s role, social media, instagram and libraries, promoting libraries’ services

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Authors: Wilfred Jeyatheese Jeyaraj

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Considering the current digital age, Library Marketing, in its entirety, has evolved to elucidate the importance of falling back to the roots of searching for tangible and intangible resources, traversing through pages and references to acquire the required knowledge needs with proper guidance. With the turn of the century, the present generation has deeply entrenched their virtual presence, browsing via search engines for all their information needs. Not fully realizing the adverse effects of the materials available digitally, the authenticity of such resources cannot be verified. So a user might be led to believe false misdirected data. This paper tends to elucidate the prominent strategies to market Sri Lankan libraries in a proper manner so as to captivate a large user base making them aware that all resources and materials that they access without guidance outside the libraries are also available within the libraries with added guidance towards accessing the right data. The main contemplation here is to focus on getting more users to visit libraries in person to copiously apprehend the importance of browsing for materials with the proper direction. The current library marketing strategies in Sri Lankan libraries need to be streamlined to align with the best interest of acquiring the present generations to visit libraries in person to reap its benefits.

Keywords: accessibility, librarianship, marketing, Sri Lanka

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Authors: Andrey Khalov

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The rapid proliferation of unstructured data in IT infrastructure management demands innovative approaches for extracting actionable knowledge. This paper presents a framework for ontology-based knowledge extraction that combines relational graph neural networks (R-GNN) with large language models (LLMs). The proposed method leverages the DOLCE framework as the foundational ontology, extending it with concepts from ITSMO for domain-specific applications in IT service management and outsourcing. A key component of this research is the use of transformer-based models, such as DeBERTa-v3-large, for automatic entity and relationship extraction from unstructured texts. Furthermore, the paper explores how transfer learning techniques can be applied to fine-tune large language models (LLaMA) for using to generate synthetic datasets to improve precision in BERT-based entity recognition and ontology alignment. The resulting IT Ontology (ITO) serves as a comprehensive knowledge base that integrates domain-specific insights from ITIL processes, enabling more efficient decision-making. Experimental results demonstrate significant improvements in knowledge extraction and relationship mapping, offering a cutting-edge solution for enhancing cognitive computing in IT service environments.

Keywords: ontology mapping, R-GNN, knowledge extraction, large language models, NER, knowlege graph

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Authors: Andrii Shalaginov, Katrin Franke, Xiongwei Huang

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One of the leading problems in Cyber Security today is the emergence of targeted attacks conducted by adversaries with access to sophisticated tools. These attacks usually steal senior level employee system privileges, in order to gain unauthorized access to confidential knowledge and valuable intellectual property. Malware used for initial compromise of the systems are sophisticated and may target zero-day vulnerabilities. In this work we utilize common behaviour of malware called ”beacon”, which implies that infected hosts communicate to Command and Control servers at regular intervals that have relatively small time variations. By analysing such beacon activity through passive network monitoring, it is possible to detect potential malware infections. So, we focus on time gaps as indicators of possible C2 activity in targeted enterprise networks. We represent DNS log files as a graph, whose vertices are destination domains and edges are timestamps. Then by using four periodicity detection algorithms for each pair of internal-external communications, we check timestamp sequences to identify the beacon activities. Finally, based on the graph structure, we infer the existence of other infected hosts and malicious domains enrolled in the attack activities.

Keywords: malware detection, network security, targeted attack, computational intelligence

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Authors: Ching-Shoei Chiang

Abstract:

The Malfatti’s Problem is to ask for fitting 3 circles into a right triangle such that they are tangent to each other, and each circle is also tangent to a pair of the triangle’s side. This problem has been extended to any triangle (called general Malfatti’s Problem). Furthermore, the problem has been extended to have 1+2+…+n circles, we call it extended general Malfatti’s problem, these circles whose tangency graph, using the center of circles as vertices and the edge connect two circles center if these two circles tangent to each other, has the structure as Pascal’s triangle, and the exterior circles of these circles tangent to three sides of the triangle. In the extended general Malfatti’s problem, there are closed-form solutions for n=1, 2, and the problem becomes complex when n is greater than 2. In solving extended general Malfatti’s problem (n>2), we initially give values to the radii of all circles. From the tangency graph and current radii, we can compute angle value between two vectors. These vectors are from the center of the circle to the tangency points with surrounding elements, and these surrounding elements can be the boundary of the triangle or other circles. For each circle C, there are vectors from its center c to its tangency point with its neighbors (count clockwise) pi, i=0, 1,2,..,n. We add all angles between cpi to cp(i+1) mod (n+1), i=0,1,..,n, call it sumangle(C) for circle C. Using sumangle(C), we can reduce/enlarge the radii for all circles in next iteration, until sumangle(C) is equal to 2πfor all circles. With a similar idea, this paper proposed an algorithm to find the radii of circles whose tangency has the structure of Pascal’s triangle, and the exterior circles of these circles are tangent to the unit Realeaux Triangle.

Keywords: Malfatti’s problem, geometric constraint solver, computer-aided geometric design, circle packing, data visualization

Procedia PDF Downloads 133