Big data in nanoscience
Head, Virtual Nanoscience Laboratory
Commonwealth Scientific and Industrial Research Organisation
Scientists have been generating big data for decades. In most cases, however, this has been as part of a targeted search for one specific piece of information; one particular data point. Much of the remaining data, although a necessary part of the search, remains underutilised. An example of this is thousands of configurations that are tested during random structure searching algorithms used to rapidly test hypothetical materials; stored and then forgotten when the lowest energy “stable” configurations are found. This data is a valuable resource just waiting to be mined using an array of established mathematical techniques. In this presentation we will explore the use of some simple statistical methods and multivariate data analytics to predict the impact of distributions and mixtures in ensembles of nanostructures. We will see how to predict structure/property relationships for entire samples of structures, and how we can simulate the impact of different manufacturing processes that restrict the polydispersivity before they enter production. Polydispersivity is not necessarily detrimental to performance, and not all attempts to achieve monodispersivity will yield results.
Dr Amanda Barnard is an Office of the Chief Executive (OCE) Science Leader, and head of the Virtual Nanoscience Laboratory at the Commonwealth Scientific and Industrial Research Organisation (CSIRO) since 2009. She received her PhD (Physics) in 2003, followed by a Distinguished Postdoctoral Fellow in the Center for Nanoscale Materials at Argonne National Laboratory (USA), and the prestigious senior research position as Violette & Samuel Glasstone Fellow at the University of Oxford (UK) with an Extraordinary Research Fellowship at The Queen's College. For her work she has won the 2009 Young Scientist Prize in Computational Physics from the International Union of Pure and Applied Physics, the 2009 Mercedes Benz Environmental Research Award, the 2009 Malcolm McIntosh Award from the Prime Minister of Australia for the Physical Scientist of the Year, the 2010 Frederick White Prize from the Australian Academy of Sciences, the 2010 Distinguished Lecturer Award from the IEEE South Australia, the 2010 Eureka Prize for Scientific Research, the 2014 ACS Nano Lectureship (Asia/Pacific) from the American Chemical Society, and the 2014 Feynman Prize in Nanotechnology (Theory) from the Foresight Institute. She has published over 160 peer reviewed journal articles and 13 book chapters, with over 5000 citations and an h-index of 39.