No abstract

The ever-increasing capability of computational methods has resulted in their general acceptance as a key part of the materials design process. Traditionally this has been achieved using a so-called computational funnel, where increasingly accurate - and expensive – methodologies are used to winnow down a large initial library to a size which can be tackled by experiment. In this paper we present an alternative approach, using a multi-output Gaussian process to fuse the information gained from both experimental and computational methods into a single, dynamically evolving design. Common challenges with computational funnels, such as mis-ordering methods, and the inclusion of non-informative steps are avoided by learning the relationships between methods on the fly. We show this approach reduces overall optimisation cost on average by around a factor of three compared to other commonly used approaches, through evaluation on three challenging materials design problems.

No abstract

Resampling is a well-known statistical algorithm that is commonly applied in the context of Particle Filters (PFs) in order to perform state estimation for non-linear non-Gaussian dynamic models. As the models become more complex and accurate, the run-time of PF applications becomes increasingly slow. Parallel computing can help to address this. However, resampling (and, hence, PFs as well) necessarily involves a bottleneck, the redistribution step, which is notoriously challenging to parallelize if using textbook parallel computing techniques. A state-of-the-art redistribution takes O((log2N)2) computations on Distributed Memory (DM) architectures, which most supercomputers adopt, whereas redistribution can be performed in O(log2N) on Shared Memory (SM) architectures, such as GPU or mainstream CPUs. In this paper, we propose a novel parallel redistribution for DM that achieves an O(log2N) time complexity. We also present empirical results that indicate that our novel approach outperforms the O((log2N)2) approach.