Conference Material
20 Jan 2022



Explore the presentations given by the speakers at CoSeC Conferences

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CoSeC Conference 2023 - Presentations


Stephen Longshaw, UKRI-STFC: Welcome and Introduction


Computational Engineering

Xiaoyuan Luo, University of Manchester: Digital Wave Flume Using Multi-Fidelity Approaches​

Mark Pellowe, Loughborough University: An Adaptive Cost Function for a Multi-Fidelity Bayesian Optimisation Workflow


Omar Mahfoze, UKRI-STFC: Multiscale Universal Interface for Hetrogeneous High-Performance Computing Systems

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Session 1 Questions

Scientific Reproducibility​

​Jas Kalayan, UKRI-STFC: FAIR Data for the Biomolecular Simulation Community​
Joerg Sassmannshausen, Imperial College London: Scientific Reproducibility: The Importance of Reliable and Sustainable Software Installation

Alin Elena, UKRI-STFC: Data to Knowledge
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​​Session 2 Questions

Materials Modelling

Harvey Devereux, Queen Mary University of London: Calculating System Properties on-the-fly in DL_POLY
​​​Maria Panoukidou, University of Edinburgh: Runaway Transitionin Irreversible Polymer Condensation with Cyclisation
​Michael Seaton, UKRI-STFC: Thermodynamically Consistent Multi-Phase DPD
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​​Marcello Puligheddu, UKRI-STFC: Acceleration of Electronic Structure Codes on Heterogeneous Hardware
​​Session 3 Questions

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Tomographic Imaging and Reproduction

​Laura Murgatroyd, UKRI-STFC: Reproducible Tomographic Image Processing with CIL
​​William Lionheart, University of Manchester: Computational Challenges in Rich Tomography - Creating an Integrated Computational Framework for Simultaneous CT Modelling and Reconstruction
​​Session 4 Questions
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​​CoSeC Past / Present / Future

​David Emerson, UKRI-STF​​C: From​ Concept to CoSeC: A CCP Tale
​Stephen Longshaw, UKRI-STFC: CoSeC: Now and the Future
​​Session 5 Questions
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Community Feedback Session

CoSeC Conference 2022 - Presentations​


Stephen Longshaw, STFC: Introduction to CoSeC


​Data Science and Machine Learning

Stefano Mensa, STFC Hartree Centre: Quantum Machine Learning Framewor​k 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


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

Contact: Geatches, Dawn (STFC,DL,SC)