2,353 research outputs found
Shingle 2.0: generalising self-consistent and automated domain discretisation for multi-scale geophysical models
The approaches taken to describe and develop spatial discretisations of the
domains required for geophysical simulation models are commonly ad hoc, model
or application specific and under-documented. This is particularly acute for
simulation models that are flexible in their use of multi-scale, anisotropic,
fully unstructured meshes where a relatively large number of heterogeneous
parameters are required to constrain their full description. As a consequence,
it can be difficult to reproduce simulations, ensure a provenance in model data
handling and initialisation, and a challenge to conduct model intercomparisons
rigorously. This paper takes a novel approach to spatial discretisation,
considering it much like a numerical simulation model problem of its own. It
introduces a generalised, extensible, self-documenting approach to carefully
describe, and necessarily fully, the constraints over the heterogeneous
parameter space that determine how a domain is spatially discretised. This
additionally provides a method to accurately record these constraints, using
high-level natural language based abstractions, that enables full accounts of
provenance, sharing and distribution. Together with this description, a
generalised consistent approach to unstructured mesh generation for geophysical
models is developed, that is automated, robust and repeatable, quick-to-draft,
rigorously verified and consistent to the source data throughout. This
interprets the description above to execute a self-consistent spatial
discretisation process, which is automatically validated to expected discrete
characteristics and metrics.Comment: 18 pages, 10 figures, 1 table. Submitted for publication and under
revie
XML in Motion from Genome to Drug
Information technology (IT) has emerged as a central to the solution of contemporary genomics and drug discovery problems. Researchers involved in genomics, proteomics, transcriptional profiling, high throughput structure determination, and in other sub-disciplines of bioinformatics have direct impact on this IT revolution. As the full genome sequences of many species, data from structural genomics, micro-arrays, and proteomics became available, integration of these data to a common platform require sophisticated bioinformatics tools. Organizing these data into knowledgeable databases and developing appropriate software tools for analyzing the same are going to be major challenges. XML (eXtensible Markup Language) forms the backbone of biological data representation and exchange over the internet, enabling researchers to aggregate data from various heterogeneous data resources. The present article covers a comprehensive idea of the integration of XML on particular type of biological databases mainly dealing with sequence-structure-function relationship and its application towards drug discovery. This e-medical science approach should be applied to other scientific domains and the latest trend in semantic web applications is also highlighted
Designing algorithms to aid discovery by chemical robots
Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery
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