High performance subgraph mining in molecular compounds

Structured data represented in the form of graphs arises in several fields of the science and the growing amount of available data makes distributed graph mining techniques particularly relevant. In this paper, we present a distributed approach to the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The problem is characterized by a highly irregular search tree, whereby no reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely a dynamic partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiver-initiated, load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer Institute’s HIV-screening dataset, where the approach attains close-to linear speedup in a network of workstations.

Efficient mining of discriminative molecular fragments

Frequent pattern discovery in structured data is receiving an increasing attention in many application areas of sciences. However, the computational complexity and the large amount of data to be explored often make the sequential algorithms unsuitable. In this context high performance distributed computing becomes a very interesting and promising approach. In this paper we present a parallel formulation of the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The application is characterized by a highly irregular tree-structured computation. No estimation is available for task workloads, which show a power-law distribution in a wide range. The proposed approach allows dynamic resource aggregation and provides fault and latency tolerance. These features make the distributed application suitable for multi-domain heterogeneous environments, such as computational Grids. The distributed application has been evaluated on the well known National Cancer Institute’s HIV-screening dataset.

Determining nugget: sill ratios of standardized variograms from aerial photographs to krige sparse soil data

Maps of kriged soil properties for precision agriculture are often based on a variogram estimated from too few data because the costs of sampling and analysis are often prohibitive. If the variogram has been computed by the usual method of moments, it is likely to be unstable when there are fewer than 100 data. The scale of variation in soil properties should be investigated prior to sampling by computing a variogram from ancillary data, such as an aerial photograph of the bare soil. If the sampling interval suggested by this is large in relation to the size of the field there will be too few data to estimate a reliable variogram for kriging. Standardized variograms from aerial photographs can be used with standardized soil data that are sparse, provided the data are spatially structured and the nugget:sill ratio is similar to that of a reliable variogram of the property. The problem remains of how to set this ratio in the absence of an accurate variogram. Several methods of estimating the nugget:sill ratio for selected soil properties are proposed and evaluated. Standardized variograms with nugget:sill ratios set by these methods are more similar to those computed from intensive soil data than are variograms computed from sparse soil data. The results of cross-validation and mapping show that the standardized variograms provide more accurate estimates, and preserve the main patterns of variation better than those computed from sparse data.

Data assurance in opaque computations

The chess endgame is increasingly being seen through the lens of, and therefore effectively defined by, a data ‘model’ of itself. It is vital that such models are clearly faithful to the reality they purport to represent. This paper examines that issue and systems engineering responses to it, using the chess endgame as the exemplar scenario. A structured survey has been carried out of the intrinsic challenges and complexity of creating endgame data by reviewing the past pattern of errors during work in progress, surfacing in publications and occurring after the data was generated. Specific measures are proposed to counter observed classes of error-risk, including a preliminary survey of techniques for using state-of-the-art verification tools to generate EGTs that are correct by construction. The approach may be applied generically beyond the game domain.

Managing change in complex projects: configuration management, asset information and big data

As we enter an era of ‘big data’, asset information is becoming a deliverable of complex projects. Prior research suggests digital technologies enable rapid, flexible forms of project organizing. This research analyses practices of managing change in Airbus, CERN and Crossrail, through desk-based review, interviews, visits and a cross-case workshop. These organizations deliver complex projects, rely on digital technologies to manage large data-sets; and use configuration management, a systems engineering approach with mid-20th century origins, to establish and maintain integrity. In them, configuration management has become more, rather than less, important. Asset information is structured, with change managed through digital systems, using relatively hierarchical, asynchronous and sequential processes. The paper contributes by uncovering limits to flexibility in complex projects where integrity is important. Challenges of managing change are discussed, considering the evolving nature of configuration management; potential use of analytics on complex projects; and implications for research and practice.

Preliminary ethnoarchaeological research on modern animal husbandry in Bestansur, Iraqi Kurdistan: integrating animal, plant and environmental data

This paper presents preliminary results from an ethnoarchaeological study of animal husbandry in the modern village of Bestansur, situated in the lower Zagros Mountains of Iraqi Kurdistan. This research explores how modern families use and manage their livestock within the local landscape and identifies traces of this use. The aim is to provide the groundwork for future archaeological investigations focusing on the nearby Neolithic site of Bestansur. This is based on the premise that modern behaviours can suggest testable patterns for past practices within the same functional and ecological domains. Semi-structured interviews conducted with villagers from several households provided large amounts of information on modern behaviours that helped direct data collection, and which also illustrate notable shifts in practices and use of the local landscape over time. Strontium isotope analysis of modern plant material demonstrates that a measurable variation exists between the alluvial floodplain and the lower foothills, while analysis of modern dung samples shows clear variation between sheep/goat and cow dung, in terms of numbers of faecal spherulites. These results are specific to the local environment of Bestansur and can be used for evaluating and contextualising archaeological evidence as well as providing modern reference material for comparative purposes.

Research data management and openness: the role of data sharing in developing institutional policies and practices

Purpose: To investigate the relationship between research data management (RDM) and data sharing in the formulation of RDM policies and development of practices in higher education institutions (HEIs). Design/methodology/approach: Two strands of work were undertaken sequentially: firstly, content analysis of 37 RDM policies from UK HEIs; secondly, two detailed case studies of institutions with different approaches to RDM based on semi-structured interviews with staff involved in the development of RDM policy and services. The data are interpreted using insights from Actor Network Theory. Findings: RDM policy formation and service development has created a complex set of networks within and beyond institutions involving different professional groups with widely varying priorities shaping activities. Data sharing is considered an important activity in the policies and services of HEIs studied, but its prominence can in most cases be attributed to the positions adopted by large research funders. Research limitations/implications: The case studies, as research based on qualitative data, cannot be assumed to be universally applicable but do illustrate a variety of issues and challenges experienced more generally, particularly in the UK. Practical implications: The research may help to inform development of policy and practice in RDM in HEIs and funder organisations. Originality/value: This paper makes an early contribution to the RDM literature on the specific topic of the relationship between RDM policy and services, and openness – a topic which to date has received limited attention.

The diffusion of grassroots innovations for sustainability in Italy and Great Britain: an exploratory spatial data analysis

Little research so far has been devoted to understanding the diffusion of grassroots innovation for sustainability across space. This paper explores and compares the spatial diffusion of two networks of grassroots innovations, the Transition Towns Network (TTN) and Gruppi di Acquisto Solidale (Solidarity Purchasing Groups – GAS), in Great Britain and Italy. Spatio-temporal diffusion data were mined from available datasets, and patterns of diffusion were uncovered through an exploratory data analysis. The analysis shows that GAS and TTN diffusion in Italy and Great Britain is spatially structured, and that the spatial structure has changed over time. TTN has diffused differently in Great Britain and Italy, while GAS and TTN have diffused similarly in central Italy. The uneven diffusion of these grassroots networks on the one hand challenges current narratives on the momentum of grassroots innovations, but on the other highlights important issues in the geography of grassroots innovations for sustainability, such as cross-movement transfers and collaborations, institutional thickness, and interplay of different proximities in grassroots innovation diffusion.

MOLES3: implementing an ISO standards driven data catalogue

ISO19156 Observations and Measurements (O&M) provides a standardised framework for organising information about the collection of information about the environment. Here we describe the implementation of a specialisation of O&M for environmental data, the Metadata Objects for Linking Environmental Sciences (MOLES3). MOLES3 provides support for organising information about data, and for user navigation around data holdings. The implementation described here, “CEDA-MOLES”, also supports data management functions for the Centre for Environmental Data Archival, CEDA. The previous iteration of MOLES (MOLES2) saw active use over five years, being replaced by CEDA-MOLES in late 2014. During that period important lessons were learnt both about the information needed, as well as how to design and maintain the necessary information systems. In this paper we review the problems encountered in MOLES2; how and why CEDA-MOLES was developed and engineered; the migration of information holdings from MOLES2 to CEDA-MOLES; and, finally, provide an early assessment of MOLES3 (as implemented in CEDA-MOLES) and its limitations. Key drivers for the MOLES3 development included the necessity for improved data provenance, for further structured information to support ISO19115 discovery metadata export (for EU INSPIRE compliance), and to provide appropriate fixed landing pages for Digital Object Identifiers (DOIs) in the presence of evolving datasets. Key lessons learned included the importance of minimising information structure in free text fields, and the necessity to support as much agility in the information infrastructure as possible without compromising on maintainability both by those using the systems internally and externally (e.g. citing in to the information infrastructure), and those responsible for the systems themselves. The migration itself needed to ensure continuity of service and traceability of archived assets.

Still searching for graves: an analytical strategy for interpreting geophysical data used in the search for “unmarked” graves

Searching for and mapping the physical extent of unmarked graves using geophysical techniques has proven difficult in many cases. The success of individual geophysical techniques for detecting graves depends on a site-by-site basis. Significantly, detection of graves often results from measured contrasts that are linked to the background soils rather than the type of archaeological feature associated with the grave. It is evident that investigation of buried remains should be considered within a 3D space as the variation in burial environment can be extremely varied through the grave. Within this paper, we demonstrate the need for a multi-method survey strategy to investigate unmarked graves, as applied at a “planned” but unmarked pauper’s cemetery. The outcome from this case study provides new insights into the strategy that is required at such sites. Perhaps the most significant conclusion is that unmarked graves are best understood in terms of characterization rather than identification. In this paper, we argue for a methodological approach that, while following the current trends to use multiple techniques, is fundamentally dependent on a structured approach to the analysis of the data. The ramifications of this case study illustrate the necessity of an integrated strategy to provide a more holistic understanding of unmarked graves that may help aid in management of these unseen but important aspects of our heritage. It is concluded that the search for graves is still a current debate and one that will be solved by methodological rather than technique-based arguments.