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 Parallel Adaptive P3M code with Hierarchical Particle Reordering

We discuss the design and implementation of HYDRA_OMP a parallel implementation of the Smoothed Particle Hydrodynamics-Adaptive P3M (SPH-AP3M) code HYDRA. The code is designed primarily for conducting cosmological hydrodynamic simulations and is written in Fortran77+OpenMP. A number of optimizations for RISC processors and SMP-NUMA architectures have been implemented, the most important optimization being hierarchical reordering of particles within chaining cells, which greatly improves data locality thereby removing the cache misses typically associated with linked lists. Parallel scaling is good, with a minimum parallel scaling of 73% achieved on 32 nodes for a variety of modern SMP architectures. We give performance data in terms of the number of particle updates per second, which is a more useful performance metric than raw MFlops. A basic version of the code will be made available to the community in the near future.Comment: 34 pages, 12 figures, accepted for publication in Computer Physics Communication

Perspective—Challenges in Developing Wearable Electrochemical Sensors for Longitudinal Health Monitoring

Wearable electrochemical sensors have the potential to overcome the problem of infrequent clinical visits that leads to transient events of potential diagnostic importance being unduly overlooked. The promise of real-time, personalized health care has driven multidisciplinary work on fabricating various forms of wearable sensors. Although remarkable advances in device form factor and integrated circuit design have been achieved, notable hurdles, such as shelf life, reuseability, flex and sweat resistance, and longitudinal performance, remain unaddressed. This perspective seeks to summarize major advances in current wearable electrochemical sensors and to highlight the most pressing challenges that will benefit from collective research endeavors

Size Matters: Microservices Research and Applications

In this chapter we offer an overview of microservices providing the introductory information that a reader should know before continuing reading this book. We introduce the idea of microservices and we discuss some of the current research challenges and real-life software applications where the microservice paradigm play a key role. We have identified a set of areas where both researcher and developer can propose new ideas and technical solutions.Comment: arXiv admin note: text overlap with arXiv:1706.0735

Toolflows for Mapping Convolutional Neural Networks on FPGAs: A Survey and Future Directions

In the past decade, Convolutional Neural Networks (CNNs) have demonstrated state-of-the-art performance in various Artificial Intelligence tasks. To accelerate the experimentation and development of CNNs, several software frameworks have been released, primarily targeting power-hungry CPUs and GPUs. In this context, reconfigurable hardware in the form of FPGAs constitutes a potential alternative platform that can be integrated in the existing deep learning ecosystem to provide a tunable balance between performance, power consumption and programmability. In this paper, a survey of the existing CNN-to-FPGA toolflows is presented, comprising a comparative study of their key characteristics which include the supported applications, architectural choices, design space exploration methods and achieved performance. Moreover, major challenges and objectives introduced by the latest trends in CNN algorithmic research are identified and presented. Finally, a uniform evaluation methodology is proposed, aiming at the comprehensive, complete and in-depth evaluation of CNN-to-FPGA toolflows.Comment: Accepted for publication at the ACM Computing Surveys (CSUR) journal, 201

Models in the Cloud: Exploring Next Generation Environmental Software Systems

There is growing interest in the application of the latest trends in computing and data science methods to improve environmental science. However we found the penetration of best practice from computing domains such as software engineering and cloud computing into supporting every day environmental science to be poor. We take from this work a real need to re-evaluate the complexity of software tools and bring these to the right level of abstraction for environmental scientists to be able to leverage the latest developments in computing. In the Models in the Cloud project, we look at the role of model driven engineering, software frameworks and cloud computing in achieving this abstraction. As a case study we deployed a complex weather model to the cloud and developed a collaborative notebook interface for orchestrating the deployment and analysis of results. We navigate relatively poor support for complex high performance computing in the cloud to develop abstractions from complexity in cloud deployment and model configuration. We found great potential in cloud computing to transform science by enabling models to leverage elastic, flexible computing infrastructure and support new ways to deliver collaborative and open science

Developing Interventions for Scaling Up UK Upcycling

open access articleUpcycling presents one of many opportunities for reducing consumption of materials and energy. Despite recent growth evidenced by increasing numbers of practitioners and businesses based on upcycling, it remains a niche activity and requires scaling up to realise its potential benefits. This paper investigates UK household upcycling in order to develop interventions for scaling up upcycling in the UK. Mixed methods were used in four stages: (a) Interviews to gain insights into UK upcycling; (b) a survey to discover key factors influencing UK upcycling; (c) intervention development based on the synthesis of interviews and survey; and (d) use of a semi-Delphi technique to evaluate and develop initial interventions. The results showed approaches to upcycling (e.g., wood, metal and fabric as frequently used materials, online platforms as frequently used source of materials), context for upcycling (e.g., predominant use of home for upcycling), factors influencing UK upcycling with key determinants (i.e., intention, attitude and subjective norm), important demographic characteristics considering a target audience for interventions (i.e., 30+ females) and prioritised interventions for scaling up (e.g., TV and inspirational media and community workshops as short-term high priority interventions). The paper further discusses implications of the study in terms of development of theory and practice of upcycling