Search results for: similarity metrics

Authors: Doru Anastasiu Popescu, Raducanu Dragos Ionut

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In this paper the presentation of a tool which measures the similarity between two websites is made. The websites are compound only from webpages created with HTML. The tool uses three ways of calculating the similarity between two websites based on certain results already published. The first way compares all the webpages within a website, the second way compares a webpage with all the pages within the second website and the third way compares two webpages. Java programming language and technologies such as spring, Jsoup, log4j were used for the implementation of the tool.

Keywords: Java, Jsoup, HTM, spring

Procedia PDF Downloads 354

Authors: Ian A. McCulloh, Madelaine Zinser, Jesse Patsolic, Michael Ramos

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Recommender systems are a common artificial intelligence (AI) application. For any given input, a search system will return a rank-ordered list of similar items. As users review returned items, they must decide when to halt the search and either revise search terms or conclude their requirement is novel with no similar items in the database. We present a statistically designed experiment that investigates the impact of similarity ratings on human judgement to conclude a search item is novel and halt the search. 450 participants were recruited from Amazon Mechanical Turk to render judgement across 12 decision tasks. We find the inclusion of ratings increases the human perception that items are novel. Percent similarity increases novelty discernment when compared with star-rated similarity or the absence of a rating. Ratings reduce the time to decide and improve decision confidence. This suggests the inclusion of similarity ratings can aid human decision-makers in knowledge search tasks.

Keywords: ratings, rankings, crowdsourcing, empirical studies, user studies, similarity measures, human-centered computing, novelty in information retrieval

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Authors: Omid Shahmirzadi, Adam Lugowski, Kenneth Younge

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Automatic measurement of semantic text similarity is an important task in natural language processing. In this paper, we evaluate the performance of different vector space models to perform this task. We address the real-world problem of modeling patent-to-patent similarity and compare TFIDF (and related extensions), topic models (e.g., latent semantic indexing), and neural models (e.g., paragraph vectors). Contrary to expectations, the added computational cost of text embedding methods is justified only when: 1) the target text is condensed; and 2) the similarity comparison is trivial. Otherwise, TFIDF performs surprisingly well in other cases: in particular for longer and more technical texts or for making finer-grained distinctions between nearest neighbors. Unexpectedly, extensions to the TFIDF method, such as adding noun phrases or calculating term weights incrementally, were not helpful in our context.

Keywords: big data, patent, text embedding, text similarity, vector space model

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Authors: Musaab Riyadh, Norwati Mustapha, Dina Riyadh

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Trajectory similarity can be defined as the cost of transforming one trajectory into another based on certain similarity method. It is the core of numerous mining tasks such as clustering, classification, and indexing. Various approaches have been suggested to measure similarity based on the geometric and dynamic properties of trajectory, the overlapping between trajectory segments, and the confined area between entire trajectories. In this article, an evaluation of these approaches has been done based on computational cost, usage memory, accuracy, and the amount of data which is needed in advance to determine its suitability to stream mining applications. The evaluation results show that the stream mining applications support similarity methods which have low computational cost and memory, single scan on data, and free of mathematical complexity due to the high-speed generation of data.

Keywords: global distance measure, local distance measure, semantic trajectory, spatial dimension, stream data mining

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Authors: Georgi I. Petkov, Ivan I. Vankov, Yolina A. Petrova

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A structure-based model of category learning and categorization at different levels of abstraction is presented. The model compares different structures and expresses their similarity implicitly in the forms of mappings. Based on this similarity, the model can categorize different targets either as members of categories that it already has or creates new categories. The model is novel using two threshold parameters to evaluate the structural correspondence. If the similarity between two structures exceeds the higher threshold, a new sub-ordinate category is created. Vice versa, if the similarity does not exceed the higher threshold but does the lower one, the model creates a new category on higher level of abstraction.

Keywords: analogy-making, categorization, learning of categories, abstraction, hierarchical structure

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Authors: Nileshkumar Vishnav, Aditya Tatu

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A recent approach of representing graph signals and graph filters as polynomials is useful for graph signal processing. In this approach, the adjacency matrix plays pivotal role; instead of the more common approach involving graph-Laplacian. In this work, we follow the adjacency matrix based approach and corresponding algebraic signal model. We further expand the theory and introduce the concept of similarity of two graphs. The similarity of graphs is useful in that key properties (such as filter-response, algebra related to graph) get transferred from one graph to another. We demonstrate potential applications of the relation between two similar graphs, such as nonuniform filter design, DTMF detection and signal reconstruction.

Keywords: graph signal processing, algebraic signal processing, graph similarity, isospectral graphs, nonuniform signal processing

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Authors: Peter Tabatt, Christian Siemers

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Using FPGA devices to improve the behavior of time-critical parts of embedded systems is a proven concept for years. With reconfigurable FPGA devices, the logical blocks can be partitioned and grouped into static and dynamic parts. The dynamic parts can be reloaded 'on demand' at runtime. This work uses cellular automata, which are constructed through compilation from (partially restricted) ANSI-C sources, to determine the suitability of various metrics for optimal partitioning. Significant metrics, in this case, are for example the area on the FPGA device for the partition, the pass count for loop constructs and communication characteristics to other partitions. With successful partitioning, it is possible to use smaller FPGA devices for the same requirements as with not reconfigurable FPGA devices or – vice versa – to use the same FPGAs for larger programs.

Keywords: reconfigurable FPGA, cellular automata, partitioning, metrics, parallel computing

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Authors: Tamanna Goyal, Divya Bansal, Sanjeev Sofat

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In world-threatening terrorist attacks, where early detection, distinction, and prediction are effective diagnosis techniques and for functionally accurate and precise analysis of terrorism data, there are so many data mining & statistical approaches to assure accuracy. The computational extraction of derived patterns is a non-trivial task which comprises specific domain discovery by means of sophisticated algorithm design and analysis. This paper proposes an approach for similarity extraction by obtaining the useful attributes from the available datasets of terrorist attacks and then applying feature selection technique based on the statistical impurity measures followed by clustering techniques on the basis of similarity measures. On the basis of degree of participation of attributes in the rules, the associative dependencies between the attacks are analyzed. Consequently, to compute the similarity among the discovered rules, we applied a weighted similarity measure. Finally, the rules are grouped by applying using hierarchical clustering. We have applied it to an open source dataset to determine the usability and efficiency of our technique, and a literature search is also accomplished to support the efficiency and accuracy of our results.

Keywords: association rules, clustering, similarity measure, statistical approaches

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Authors: Muhammad A. Khan, Waseem Shahzad

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Analysis of protein sequences is carried out for the purpose to discover their structural and ancestry relationship. Sequence similarity determines similar protein structures, similar function, and homology detection. Biological sequences composed of amino acid residues or nucleotides provide significant information through sequence alignment. In this paper, we present a new similarity/dissimilarity measure to sequence alignment based on the primary structure of a protein. The approach finds the distance between the two given sequences using the novel sequence alignment algorithm and a mathematical model. The algorithm runs at a time complexity of O(n²). A distance matrix is generated to construct a phylogenetic tree of different species. The new similarity/dissimilarity measure outperforms other existing methods.

Keywords: alignment, distance, homology, mathematical model, phylogenetic tree

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Authors: Satya Pradhan, Venky Nanniyur

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As the software industry transitions from a license-based model to a subscription-based Software-as-a-Service (SaaS) model, many software development groups are using a hybrid development model that incorporates Agile and Waterfall methodologies in different parts of the organization. The traditional metrics used for measuring software quality in Waterfall or Agile paradigms do not apply to this new hybrid methodology. In addition, to respond to higher quality demands from customers and to gain a competitive advantage in the market, many companies are starting to prioritize quality as a strategic differentiator. As a result, quality metrics are included in the decision-making activities all the way up to the executive level, including board of director reviews. This paper presents key challenges associated with measuring software quality in organizations using the hybrid development model. We introduce a framework called Prevention-Inspection-Evaluation-Removal (PIER) to provide a comprehensive metric definition for hybrid organizations. The framework includes quality measurements, quality enforcement, and quality decision points at different organizational levels and project milestones. The metrics framework defined in this paper is being used for all Cisco systems products used in customer premises. We present several field metrics for one product portfolio (enterprise networking) to show the effectiveness of the proposed measurement system. As the results show, this metrics framework has significantly improved in-process defect management as well as field quality.

Keywords: quality management system, quality metrics framework, quality metrics, agile, waterfall, hybrid development system

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Authors: S. Hellam, Y. Oulahrir, F. El Mounchid, A. Sadiq, S. Mbarki

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In this paper, we propose a method for three-dimensional (3-D)-model indexing based on defining a new descriptor, which we call new descriptor using spherical harmonics. The purpose of the method is to minimize, the processing time on the database of objects models and the searching time of similar objects to request object. Firstly we start by defining the new descriptor using a new division of 3-D object in a sphere. Then we define a new distance which will be used in the search for similar objects in the database.

Keywords: 3D indexation, spherical harmonic, similarity of 3D objects, measurement similarity

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Authors: Marie-Elise Beydon, Daniel Sacristan, Isabel Ruppen

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MB02 (Alymsys®) is a candidate biosimilar to bevacizumab, which was developed against the reference product (RP) Avastin® sourced from both the European Union (EU) and United States (US). MB02 has been extensively characterized comparatively to Avastin® at a physicochemical and biological level using sensitive orthogonal state-of-the-art analytical methods. MB02 has been demonstrated similar to the RP with regard to its primary and higher-order structure, post- and co-translational profiles such as glycosylation, charge, and size variants. Specific focus has been put on the characterization of Fab-related activities, such as binding to VEGF A 165, which directly reflect the bevacizumab mechanism of action. Fc-related functionality was also investigated, including binding to FcRn, which is indicative of antibodies' half-life. The data generated during the analytical similarity assessment demonstrate the high analytical similarity of MB02 to its RP.

Keywords: analytical similarity, bevacizumab, biosimilar, MB02

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Authors: Sandra Rizkallah, Amir F. Atiya

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This work presents a novel word to vector representation that is based on embedding the words into a sphere, whereby the dot product of the corresponding vectors represents the similarity between any two words. Embedding the vectors into a sphere enabled us to take into consideration the antonymity between words, not only the synonymity, because of the suitability to handle the polarity nature of words. For example, a word and its antonym can be represented as a vector and its negative. Moreover, we have managed to extract an adequate vocabulary. The obtained results show that the proposed approach can capture the essence of the language, and can be generalized to estimate a correct similarity of any new pair of words.

Keywords: natural language processing, word to vector, text similarity, text mining

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Authors: Joanne Moyer

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El Paso, Texas is a southwest border city that has experienced continuous growth within the last 15-years. Understanding the urban growth trends and patterns using data from the National Land Cover Database (NLCD) and landscape metrics, provides a quantitative description of growth. Past urban growth provided a basis to predict 2031 future land-use for El Paso using the CA-Markov model. As a consequence of growth, an increase in demand of resources follows. Using panel data analysis, an understanding of the relation between landscape metrics and electricity consumption is further analyzed. The studies’ findings indicate that past growth focused within three districts within the City of El Paso. The landscape metrics suggest as the city has grown, fragmentation has decreased. Alternatively, the landscape metrics for the projected 2031 land-use indicates possible fragmentation within one of these districts. Panel data suggests electricity consumption and mean patch area landscape metric are positively correlated. The study provides local decision makers to make informed decisions for policies and urban planning to ensure a future sustainable community.

Keywords: landscape metrics, CA-Markov, El Paso, Texas, panel data

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Authors: Chander Kant, Arun Kumar

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Biometric systems automatically recognize an individual based on his/her physiological and behavioral characteristics. There are also some traits like weight, age, height etc. that may not provide reliable user recognition because of there common and temporary nature. These traits are called soft bio metric traits. Although soft bio metric traits are lack of permanence to uniquely and reliably identify an individual, yet they provide some beneficial evidence about the user identity and may improve the system performance. Here in this paper, we have proposed an approach for integrating the soft bio metrics with fingerprint and face to improve the performance of personal authentication system. In our approach we have proposed a combined architecture of three different sensors to elevate the system performance. The approach includes, soft bio metrics, fingerprint and face traits. We have also proven the efficiency of proposed system regarding FAR (False Acceptance Ratio) and total response time, with the help of MUBI (Multimodal Bio metrics Integration) software.

Keywords: FAR, minutiae point, multimodal bio metrics, primary bio metric, soft bio metric

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Authors: Lakshay Kharbanda, Aabhas Chauhan

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In this paper, an application of Normalized Compression Distance (NCD) to detect notable scene alterations occurring in videos is presented. Several research groups have been developing methods to perform image classification using NCD, a computable approximation to Normalized Information Distance (NID) by studying the degree of similarity in images. The timeframes where significant aberrations between the frames of a video have occurred have been identified by obtaining a threshold NCD value, using two compressors: LZMA and BZIP2 and defining scene alterations using Pixel Difference Percentage metrics.

Keywords: image compression, Kolmogorov complexity, normalized compression distance, root mean square error

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Authors: Anant Sharma, Ashwin Rajan

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Customer experience is measured today based on defining a set of metrics and KPIs, setting up thresholds and defining triggers across those thresholds. While this is an effective way of measuring against a Key Performance Indicator ( referred to as KPI in the rest of the paper ), this approach cannot capture the various nuances that make up the overall customer experience. Customers consume a product or service at various levels, which is not reflected in metrics like Customer Satisfaction or Net Promoter Score, but also across other measurements like recurring revenue, frequency of service usage, e-learning and depth of usage. Here we explore an alternative method of measuring customer experience by flipping the traditional views. Rather than rolling customers up to a metric, we roll up metrics to hierarchies and then measure customer experience. This method allows any team to quantify customer experience across multiple touchpoints in a customer’s journey. We make use of various data sources which contain information for metrics like CXSAT, NPS, Renewals, and depths of service usage collected across a customer lifecycle. This data can be mined systematically to get linkages between different data points like geographies, business groups, products and time. Additional views can be generated by blending synthetic contexts into the data to show trends and top/bottom types of reports. We have created a framework that allows us to measure customer experience using the above logic.

Keywords: analytics, customers experience, BI, business operations, KPIs, metrics

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Authors: Alev Atak

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In this paper, we aim to create a financial sentiment index by investigating the company’s voluntary information disclosures. We retrieve structured content from BIST 100 companies’ financial reports for the period 1998-2018 and extract relevant financial information for sentiment analysis through Natural Language Processing. We measure strategy-related disclosures and their cross-sectional variation and classify report content into generic sections using synonym lists divided into four main categories according to their liquidity risk profile, risk positions, intra-annual information, and exposure to risk. We use Word Error Rate and Cosin Similarity for comparing and measuring text similarity and derivation in sets of texts. In addition to performing text extraction, we will provide a range of text analysis options, such as the readability metrics, word counts using pre-determined lists (e.g., forward-looking, uncertainty, tone, etc.), and comparison with reference corpus (word, parts of speech and semantic level). Therefore, we create an adequate analytical tool and a financial dictionary to depict the importance of granular financial disclosure for investors to identify correctly the risk-taking behavior and hence make the aggregated effects traceable.

Keywords: financial sentiment, machine learning, information disclosure, risk

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Authors: Ankush Agrawal, Nadia Bhuiyan

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The new product development (NPD) literature emphasizes the importance of introducing new products on the market for continuing business success. New products are responsible for employment, economic growth, technological progress, and high standards of living. Therefore, the study of NPD and the processes through which they emerge is important. The goal of our research is to propose a framework of critical success factors, metrics, and tools and techniques for implementing metrics for each stage of the new product development (NPD) process. An extensive literature review was undertaken to investigate decades of studies on NPD success and how it can be achieved. These studies were scanned for common factors for firms that enjoyed success of new products on the market. The paper summarizes NPD success factors, suggests metrics that should be used to measure these factors, and proposes tools and techniques to make use of these metrics. This was done for each stage of the NPD process, and brought together in a framework that the authors propose should be followed for complex NPD projects. While many studies have been conducted on critical success factors for NPD, these studies tend to be fragmented and focus on one or a few phases of the NPD process.

Keywords: new product development, performance, critical success factors, framework

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Authors: Meenal Badki

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We address the issue of active feature determination, where the objective is to determine the set of examples on which additional data (such as lab tests) needs to be gathered, given a large number of examples with some features (such as demographics) and some examples with all the features (such as the complete Electronic Health Record). We note that certain features may be more costly, unique, or laborious to gather. Our proposal is a general active learning approach that is independent of classifiers and similarity metrics. It allows us to identify examples that differ from the full data set and obtain all the features for the examples that match. Our comprehensive evaluation shows the efficacy of this approach, which is driven by four authentic clinical tasks.

Keywords: feature determination, classification, active learning, sample-efficiency

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Authors: Subodh Chandra Shakya, Rajendra Sapkota, Aakash Tamang, Shushant Pudasaini, Sujan Adhikari, Sajjan Adhikari

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Lots of efforts have been made in order to measure the semantic similarity between the text corpora in the documents. Techniques have been evolved to measure the similarity of two documents. One such state-of-art technique in the field of Natural Language Processing (NLP) is word to vector models, which converts the words into their word-embedding and measures the similarity between the vectors. We found this to be quite useful for the task of resume ranking. So, this research paper is the implementation of the word2vec model along with other Natural Language Processing techniques in order to rank the resumes for the particular job description so as to automate the process of hiring. The research paper proposes the system and the findings that were made during the process of building the system.

Keywords: chunking, document similarity, information extraction, natural language processing, word2vec, word embedding

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Authors: S. S. Abas, Y. M. Yatim

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In this paper the unsteady, slender, symmetric dry patch in an infinitely wide and thin liquid film of Newtonian fluid draining under gravity down an inclined plane in the presence of strong surface-tension effect is considered. A similarity transformation, named a travelling-wave similarity solution is used to reduce the governing partial differential equation into the ordinary differential equation which is then solved numerically using a shooting method. The introduction of surface-tension effect on the flow leads to a fourth-order ordinary differential equation. The solution obtained predicts that the dry patch has a quartic shape and the free surface has a capillary ridge near the contact line which decays in an oscillatory manner far from it.

Keywords: dry patch, Newtonian fluid, similarity solution, surface-tension effect, travelling-wave, unsteady thin-film flow

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Authors: Sankalp Devanand, Prateek Agasimani, Shamith V. S., Rohith Neeraje

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Machine translation has witnessed significant advancements in recent years, but the translation of languages with distinct linguistic characteristics, such as English and Sanskrit, remains a challenging task. This research presents the development of a dedicated English to Sanskrit machine translation model, aiming to bridge the linguistic and cultural gap between these two languages. Using a variety of natural language processing (NLP) approaches, including FastText embeddings, this research proposes a thorough method to improve word meaning retrieval. Data preparation, part-of-speech tagging, dictionary searches, and transliteration are all included in the methodology. The study also addresses the implementation of an interpreter pattern and uses a word similarity task to assess the quality of word embeddings. The experimental outcomes show how the suggested approach may be used to enhance word meaning retrieval tasks with greater efficacy, accuracy, and adaptability. Evaluation of the model's performance is conducted through rigorous testing, comparing its output against existing machine translation systems. The assessment includes quantitative metrics such as BLEU scores, METEOR scores, Jaccard Similarity etc.

Keywords: machine translation, English to Sanskrit, natural language processing, word meaning retrieval, fastText embeddings

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Authors: Hung Nguyen

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With the rise of global supply chain network, the choice of supply chain orientation is critical. The alignment between cultural similarity and supply chain information exchange could help identify appropriate supply chain orientations, which would differentiate the stronger competitors and performers from the weaker ones. Through developing a taxonomy, this study examined whether the choices of action programs and manufacturing performance differ depending on the levels of attainment cultural similarity and information exchange. This study employed statistical tests on a large-scale dataset consisting of 680 manufacturing plants from various cultures and industries. Firms need to align cultural practices with the level of information exchange in order to achieve good overall business performance. There appeared to be consistent three major orientations: the Proactive, the Initiative and the Reactive. Firms are experiencing higher payoffs from various improvements are the ones successful alignment in both information exchange and cultural similarity The findings provide step-by-step decision making for supply chain information exchange and offer guidance especially for global supply chain managers. In including both cultural similarity and information exchange, this paper adds greater comprehensiveness and richness to the supply chain literature.

Keywords: culture, information exchange, supply chain orientation, similarity

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Authors: Silvio Ricardo Rodrigues Sanches, Bianca Cogo Barbosa, Beatriz Regina Brum, Cléber Gimenez Corrêa

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To evaluate the quality of a segmentation algorithm, the authors use subjective or objective metrics. Although subjective metrics are more accurate than objective ones, objective metrics do not require user feedback to test an algorithm. Objective metrics require subjective experiments only during their development. Subjective experiments typically display to users some videos (generated from frames with segmentation errors) that simulate the environment of an application domain. This user feedback is crucial information for metric definition. In the subjective experiments applied to develop some state-of-the-art metrics used to test segmentation algorithms, the videos displayed during the experiments did not contain audio. Audio is an essential component in applications such as videoconference and augmented reality. If the audio influences the user’s perception, using only videos without audio in subjective experiments can compromise the efficiency of an objective metric generated using data from these experiments. This work aims to identify if the audio influences the user’s perception of segmentation quality in background substitution applications with audio. The proposed approach used a subjective method based on formal video quality assessment methods. The results showed that audio influences the quality of segmentation perceived by a user.

Keywords: background substitution, influence of audio, segmentation evaluation, segmentation quality

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Authors: Yang Cui, Yong Qiang Chen

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An appropriate project delivery system (PDS) is crucial to the success of a construction project. Case-based reasoning (CBR) is a useful support for PDS selection. However, the traditional CBR approach represents cases as attribute-value vectors without taking relations among attributes into consideration, and could not calculate the similarity when the structures of cases are not strictly same. Therefore, this paper solves this problem by adopting the relational case-based reasoning (RCBR) approach for PDS selection, considering both the structural similarity and feature similarity. To develop the feature terms of the construction projects, the criteria and factors governing PDS selection process are first identified. Then, feature terms for the construction projects are developed. Finally, the mechanism of similarity calculation and a case study indicate how RCBR works for PDS selection. The adoption of RCBR in PDS selection expands the scope of application of traditional CBR method and improves the accuracy of the PDS selection system.

Keywords: relational cased-based reasoning, case-based reasoning, project delivery system, PDS selection

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Authors: Hafida Bouarfa, Mohamed Abed

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The main object of our work is the development and the validation of a system indicated Fuzzy Vulnerability. Fuzzy Vulnerability uses a fuzzy representation in order to tolerate the imprecision during the description of construction. At the the second phase, we evaluated the similarity between the vulnerability of a new construction and those of the whole of the historical cases. This similarity is evaluated on two levels: 1) individual similarity: bases on the fuzzy techniques of aggregation; 2) Global similarity: uses the increasing monotonous linguistic quantifiers (RIM) to combine the various individual similarities between two constructions. The third phase of the process of Fuzzy Vulnerability consists in using vulnerabilities of historical constructions narrowly similar to current construction to deduce its estimate vulnerability. We validated our system by using 50 cases. We evaluated the performances of Fuzzy Vulnerability on the basis of two basic criteria, the precision of the estimates and the tolerance of the imprecision along the process of estimation. The comparison was done with estimates made by tiresome and long models. The results are satisfactory.

Keywords: case based reasoning, fuzzy logic, fuzzy case based reasoning, seismic vulnerability

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Authors: Hounyèmè Romuald, Mama Daouda, Argillier Christine

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The present study focused on the use of benthic macrofauna to define the reference state of an anthropized lagoon (Nokoué-Benin) from the responses of relevant metrics to proxies. The approach used is a combination of a joint species distribution model and Bayesian networks. The joint species distribution model was used to select the relevant metrics and generate posterior probabilities that were then converted into posterior response probabilities for each of the quality classes (pressure levels), which will constitute the conditional probability tables allowing the establishment of the probabilistic graph representing the different causal relationships between metrics and pressure proxies. For the definition of the reference thresholds, the predicted responses for low-pressure levels were read via probability density diagrams. Observations collected during high and low water periods spanning 03 consecutive years (2004-2006), sampling 33 macroinvertebrate taxa present at all seasons and sampling points, and measurements of 14 environmental parameters were used as application data. The study demonstrated reliable inferences, selection of 07 relevant metrics and definition of quality thresholds for each environmental parameter. The relevance of the metrics as well as the reference thresholds for ecological assessment despite the small sample size, suggests the potential for wider applicability of the approach for aquatic ecosystem monitoring and assessment programs in developing countries generally characterized by a lack of monitoring data.

Keywords: pressure proxies, bayesian inference, bioindicators, acadjas, functional traits

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Authors: John Q. Todd

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Given that modern equipment can provide comprehensive health, status, and error condition data via built-in sensors, maintenance organizations have a new and valuable source of insight to take advantage of. This presentation will expose what these data payloads might look like and how they can be filtered, visualized, calculated into metrics, used for machine learning, and generate alerts for further action.

Keywords: condition based maintenance, equipment data, metrics, alerts

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Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

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