Conference Material

20 Jan 2022

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CoSeC Conference 2022 - Presentations​

​​Introduction Stephen Longshaw, STFC: Introduction to CoSeC	​​​​	​
​​Data Science and Machine Learning​	​	​
​ Stefano Mensa, STFC Hartree Centre: Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage	​ Jiayun Pang, University of Greenwich: A Natural Language Processing (NLP)-Based Deep Learning Approach to Predict Solubility Parameters for Drug Discovery	​ Yuhan Wang, University College London: Using molecular dynamics simulation to predict the aggregation propensity of mAb formulations & accelerate development
​Coupling and Data Workflows	​	​
​ Wendi Liu, STFC: ParaSiF: A Partitioned Fluid-Structure Interaction Simulation Framework​	​ ​Raz Benson, University College London: Fast pattern detection in kinetic Monte Carlo simulations of heterogeneous catalysis	​ ​Chien Nguyen, Bangor University: Reusing Previous Simulation Runs: Applications in Environmental  Fluid Dynamics​
​​​High Performance and Future Computing	​	​
​​ ​Stefano Rolfo, STFC: Modernisation of the 2DECOMP&FFT Library for Hybrid Architecture​ ​	​ ​Jianping Meng, STFC: Domain specific languages for  exascale fluid simulations ​	​ ​Jian Fang / Stefano Rolfo, STFC: Study of High-Speed Aerodynamics based on High-Fidelity Simulation
​​Panel Discussion ​​	​	​

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CoSeC Conference 2021 - Presentations

​(Unless otherwise stated, all presenters are employed by UKRI-STFC)

Introducing CoSeC

​​Dr Barbara Montanari, Director of CoSeC: Introduction to CoSeC	​ ​​Dr Alejandra Gonzalez-Beltran and Dr Gemma Poulter: Research object citation and cataloguing	​ Dr Dawn Geatches: ​CoSeC Impact activities and wider lessons learned
​​​​​Exascale Computing
​​​ ​​Prof David Emerson: A million cores and beyond	​ ​​Dr Ian Bush: CRYSTAL22 - Thanks for the memory!	​ ​​Dr Phil Hasnip (University of York): Materials modelling and particle simulations at exascale: The PAX project
​​​​​ ​​​​Data Science
​ ​​Dr Agnel Praveen Joseph: Validating SARS-CoV2 cryo-EM structures and mapping genomic mutations	​ ​​Dr Edoardo Pasca: The CCPi Core Imaging Library. A versatile python library for tomographic imaging	​ ​​Dr Keith Butler: Simulation meets machine learning for supercharging science
​​​​​Scientific Challenges​ ​
​ ​​Dr Wei Wang: Nuclear thermal hydraulics for low-carbon applications - understanding energy and mass transport in advanced nuclear reactor systems	​ ​​Dr Ronan Keegan and Dr Adam Callison (University College London): Towards a quantum annealing algorithm for determining a crystal structure	​ ​​Dr Alin Elena: Machine learning for interatomic potentials

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