
CoSeC Conference 2022 - Presentations
Introduction
Stephen Longshaw, STFC: Introduction to CoSeC
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Data Science and Machine Learning
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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
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Coupling and Data Workflows
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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
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High Performance and Future Computing
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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
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CoSeC Conference 2021 - Presentations
(Unless otherwise stated, all presenters are employed by UKRI-STFC)
Introducing CoSeCExascale Computing
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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
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Data Science
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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
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Scientific Challenges
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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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