The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data

This paper reviews the techniques available for quantifying the effectiveness of methods for molecule similarity and molecular diversity, focusing in particular on similarity searching and on compound selection procedures. The evaluation criteria considered are based on biological activity data, both qualitative and quantitative, with rather different criteria needing to be used depending on the type of data available

Time-Efficient Hybrid Approach for Facial Expression Recognition

Facial expression recognition is an emerging research area for improving human and computer interaction. This research plays a significant role in the field of social communication, commercial enterprise, law enforcement, and other computer interactions. In this paper, we propose a time-efficient hybrid design for facial expression recognition, combining image pre-processing steps and different Convolutional Neural Network (CNN) structures providing better accuracy and greatly improved training time. We are predicting seven basic emotions of human faces: sadness, happiness, disgust, anger, fear, surprise and neutral. The model performs well regarding challenging facial expression recognition where the emotion expressed could be one of several due to their quite similar facial characteristics such as anger, disgust, and sadness. The experiment to test the model was conducted across multiple databases and different facial orientations, and to the best of our knowledge, the model provided an accuracy of about 89.58% for KDEF dataset, 100% accuracy for JAFFE dataset and 71.975% accuracy for combined (KDEF + JAFFE + SFEW) dataset across these different scenarios. Performance evaluation was done by cross-validation techniques to avoid bias towards a specific set of images from a database

Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002. Four major research areas are discussed, these involving the development of methods for: substructure searching in databases of three-dimensional structures, including both rigid and flexible molecules; the representation and searching of the Markush structures that occur in chemical patents; similarity searching in databases of both two-dimensional and three-dimensional structures; and compound selection and the design of combinatorial libraries. An analysis of citations to 321 publications from the Group shows that it attracted a total of 3725 residual citations during the period 1980-2002. These citations appeared in 411 different journals, and involved 910 different citing organizations from 54 different countries, thus demonstrating the widespread impact of the Group's work

gMark: Schema-Driven Generation of Graphs and Queries

Massive graph data sets are pervasive in contemporary application domains. Hence, graph database systems are becoming increasingly important. In the experimental study of these systems, it is vital that the research community has shared solutions for the generation of database instances and query workloads having predictable and controllable properties. In this paper, we present the design and engineering principles of gMark, a domain- and query language-independent graph instance and query workload generator. A core contribution of gMark is its ability to target and control the diversity of properties of both the generated instances and the generated workloads coupled to these instances. Further novelties include support for regular path queries, a fundamental graph query paradigm, and schema-driven selectivity estimation of queries, a key feature in controlling workload chokepoints. We illustrate the flexibility and practical usability of gMark by showcasing the framework's capabilities in generating high quality graphs and workloads, and its ability to encode user-defined schemas across a variety of application domains.Comment: Accepted in November 2016. URL: http://ieeexplore.ieee.org/document/7762945/. in IEEE Transactions on Knowledge and Data Engineering 201

Obvious: a meta-toolkit to encapsulate information visualization toolkits. One toolkit to bind them all

This article describes “Obvious”: a meta-toolkit that abstracts and encapsulates information visualization toolkits implemented in the Java language. It intends to unify their use and postpone the choice of which concrete toolkit(s) to use later-on in the development of visual analytics applications. We also report on the lessons we have learned when wrapping popular toolkits with Obvious, namely Prefuse, the InfoVis Toolkit, partly Improvise, JUNG and other data management libraries. We show several examples on the uses of Obvious, how the different toolkits can be combined, for instance sharing their data models. We also show how Weka and RapidMiner, two popular machine-learning toolkits, have been wrapped with Obvious and can be used directly with all the other wrapped toolkits. We expect Obvious to start a co-evolution process: Obvious is meant to evolve when more components of Information Visualization systems will become consensual. It is also designed to help information visualization systems adhere to the best practices to provide a higher level of interoperability and leverage the domain of visual analytics

Biochemical network matching and composition

This paper looks at biochemical network matching and compositio

Improving Hypernymy Extraction with Distributional Semantic Classes

In this paper, we show how distributionally-induced semantic classes can be helpful for extracting hypernyms. We present methods for inducing sense-aware semantic classes using distributional semantics and using these induced semantic classes for filtering noisy hypernymy relations. Denoising of hypernyms is performed by labeling each semantic class with its hypernyms. On the one hand, this allows us to filter out wrong extractions using the global structure of distributionally similar senses. On the other hand, we infer missing hypernyms via label propagation to cluster terms. We conduct a large-scale crowdsourcing study showing that processing of automatically extracted hypernyms using our approach improves the quality of the hypernymy extraction in terms of both precision and recall. Furthermore, we show the utility of our method in the domain taxonomy induction task, achieving the state-of-the-art results on a SemEval'16 task on taxonomy induction.Comment: In Proceedings of the 11th Conference on Language Resources and Evaluation (LREC 2018). Miyazaki, Japa

On the Evaluation of RDF Distribution Algorithms Implemented over Apache Spark

Querying very large RDF data sets in an efficient manner requires a sophisticated distribution strategy. Several innovative solutions have recently been proposed for optimizing data distribution with predefined query workloads. This paper presents an in-depth analysis and experimental comparison of five representative and complementary distribution approaches. For achieving fair experimental results, we are using Apache Spark as a common parallel computing framework by rewriting the concerned algorithms using the Spark API. Spark provides guarantees in terms of fault tolerance, high availability and scalability which are essential in such systems. Our different implementations aim to highlight the fundamental implementation-independent characteristics of each approach in terms of data preparation, load balancing, data replication and to some extent to query answering cost and performance. The presented measures are obtained by testing each system on one synthetic and one real-world data set over query workloads with differing characteristics and different partitioning constraints.Comment: 16 pages, 3 figure