Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information

A Machine Learning Based Analytical Framework for Semantic Annotation Requirements

The Semantic Web is an extension of the current web in which information is given well-defined meaning. The perspective of Semantic Web is to promote the quality and intelligence of the current web by changing its contents into machine understandable form. Therefore, semantic level information is one of the cornerstones of the Semantic Web. The process of adding semantic metadata to web resources is called Semantic Annotation. There are many obstacles against the Semantic Annotation, such as multilinguality, scalability, and issues which are related to diversity and inconsistency in content of different web pages. Due to the wide range of domains and the dynamic environments that the Semantic Annotation systems must be performed on, the problem of automating annotation process is one of the significant challenges in this domain. To overcome this problem, different machine learning approaches such as supervised learning, unsupervised learning and more recent ones like, semi-supervised learning and active learning have been utilized. In this paper we present an inclusive layered classification of Semantic Annotation challenges and discuss the most important issues in this field. Also, we review and analyze machine learning applications for solving semantic annotation problems. For this goal, the article tries to closely study and categorize related researches for better understanding and to reach a framework that can map machine learning techniques into the Semantic Annotation challenges and requirements

Mapping Big Data into Knowledge Space with Cognitive Cyber-Infrastructure

Big data research has attracted great attention in science, technology, industry and society. It is developing with the evolving scientific paradigm, the fourth industrial revolution, and the transformational innovation of technologies. However, its nature and fundamental challenge have not been recognized, and its own methodology has not been formed. This paper explores and answers the following questions: What is big data? What are the basic methods for representing, managing and analyzing big data? What is the relationship between big data and knowledge? Can we find a mapping from big data into knowledge space? What kind of infrastructure is required to support not only big data management and analysis but also knowledge discovery, sharing and management? What is the relationship between big data and science paradigm? What is the nature and fundamental challenge of big data computing? A multi-dimensional perspective is presented toward a methodology of big data computing.Comment: 59 page

Knowledge-Intensive Processes: Characteristics, Requirements and Analysis of Contemporary Approaches

Engineering of knowledge-intensive processes (KiPs) is far from being mastered, since they are genuinely knowledge- and data-centric, and require substantial flexibility, at both design- and run-time. In this work, starting from a scientific literature analysis in the area of KiPs and from three real-world domains and application scenarios, we provide a precise characterization of KiPs. Furthermore, we devise some general requirements related to KiPs management and execution. Such requirements contribute to the definition of an evaluation framework to assess current system support for KiPs. To this end, we present a critical analysis on a number of existing process-oriented approaches by discussing their efficacy against the requirements

Attributes of Big Data Analytics for Data-Driven Decision Making in Cyber-Physical Power Systems

Big data analytics is a virtually new term in power system terminology. This concept delves into the way a massive volume of data is acquired, processed, analyzed to extract insight from available data. In particular, big data analytics alludes to applications of artificial intelligence, machine learning techniques, data mining techniques, time-series forecasting methods. Decision-makers in power systems have been long plagued by incapability and weakness of classical methods in dealing with large-scale real practical cases due to the existence of thousands or millions of variables, being time-consuming, the requirement of a high computation burden, divergence of results, unjustifiable errors, and poor accuracy of the model. Big data analytics is an ongoing topic, which pinpoints how to extract insights from these large data sets. The extant article has enumerated the applications of big data analytics in future power systems through several layers from grid-scale to local-scale. Big data analytics has many applications in the areas of smart grid implementation, electricity markets, execution of collaborative operation schemes, enhancement of microgrid operation autonomy, management of electric vehicle operations in smart grids, active distribution network control, district hub system management, multi-agent energy systems, electricity theft detection, stability and security assessment by PMUs, and better exploitation of renewable energy sources. The employment of big data analytics entails some prerequisites, such as the proliferation of IoT-enabled devices, easily-accessible cloud space, blockchain, etc. This paper has comprehensively conducted an extensive review of the applications of big data analytics along with the prevailing challenges and solutions