# Seminars

WCPM hosts regular seminars where we invite speakers working both in fundamental methodology and on applications of predictive modelling and UQ.

These seminars having been running since October 2016 and they take place on Mondays at 1pm, with a focus on all aspects of research involving significant computation. Each seminar is accessible through Teams, and the majority of seminars are also held in person in MS0.4. Please see details of each seminar to confirm the format.

If you would like to be kept informed of upcoming seminars, please do sign up here or send an email to wcpm-seminar-join at listserv dot csv dot warwick dot ac dot uk.

Details of past presentations are below.

## WCPM: Yi Yu (University of Warwick)

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Location: A2.05/Teams

Detecting and localising changes in different environments.

Abstract: A key assumption in many statistical problems is i.i.d.’’, that is to assume data are independent and identically distributed. This is hardly true in real data. One way to relax this assumption is to assume data are piecewise stationary, over a time series or more generally over a graph. This is the motivation of the change point analysis. In this talk I will give a general overview of the change point analysis, revolving around two fundamental questions and covering a range of different examples.

Bio: I am a Reader in the Department of Statistics, University of Warwick and a Turing Fellow at the Alan Turing Institute, previously an Associate Professor in the University of Warwick, a Lecturer in the University of Bristol, a postdoc of Professor Richard Samworth and a graduate student of Professor Zhiliang Ying. I obtained my academic degrees from Fudan University (B.Sc. in Mathematics, June 2009 and Ph.D. in Mathematical Statistics, June 2013).

Tags: WCPM

### Past Seminars (2022/23)

 Date Speaker Presentation 13th March Edina Rosta (UCL) Enhanced Sampling Simulations of Biomolecular Systems Abstract 6th March Yi Yu (University of Warwick) Detecting and localising changes in different environments Abstract 27th Feb Matt Ismail (University of Warwick) SCRTP facilities update Abstract 13th Feb Davide De Focatiis (University of Nottingham) A constitutive model for high strain rate properties of amorphous polymers Abstract 6th Feb 2023 Marjolein Dijkstra Machine learning and Inverse design of soft materials Abstract 30th Jan 2023 Hannes Holey (Karlsruhe Institute of Technology) Towards multiscale modelling of boundary lubrication Abstract 23rd Jan 2023 Nils Hertl (University of Warwick) Investigating the dynamics of H atom scattering from surfaces with molecular dynamics simulations Abstract 16th Jan 2023 Tilmann Hickel (Federal Institute for Materials and Research Testing, Berlin) Design of finite temperature materials properties enabled by innovative digital concepts Abstract 9 Jan 2023 Volker Deringer (University of Oxford) Atomic-scale machine learning for inorganic materials chemistry Abstract 28 Nov 2022 Doireann O'Kiely (University of Limerick) Moving out of plane: wrinkling and buckling Abstract 21 Nov 2022 Animesh Datta (Warwick University) Quantum simulation: An Overview Abstract 14 Nov 2022 Miguel Caro (Aalto University) Machine-learning-driven simulation of real carbon materials Abstract 7 Nov 2022 Ganna Gryn’ova (Heidelberg Institute for Theoretical Studies) Computational Chemistry and Machine Learning of Functional Organic Materials Abstract 31 Oct 2022 Mark Greenaway (Loughborough) Resonant tunnelling in graphene-boron nitride transistors Abstract 24 Oct 2022 Pavlo O Dral (Xiamen University Malaysia) Accelerating and Improving Computational Chemistry with Artificial Intelligence / Machine Learning Abstract 17 Oct 2022 Federico Bosi (UCL) The quest for ultralightweight materials: from membranes to architected lattices Abstract 10 Oct 2022 Rose K Ceronsky (ÉcolePolytechnique Fédérale de Lausanne) Extracting Design Principles from Physics-Adapted Machine Learning Problems Abstract 3 Oct 2022 Tess E Smidt (MIT) Euclidean Symmetry Equivariant Machine Learning for Atomic Systems -Overview, Applications, and open questions Abstract

### Past Seminars (2021/22)

 Date Speaker Presentation 6 June 2022 Marie Therese Wolfram (University of Warwick) Pedestrian DynamicsAbstract 30 May 2022 Gus Hart (Brigham Young University) Building Useful Machine-Learned Interatomic PotentialsAbstract 23 May 2022 Joseph Prentice (University of Oxford) Efficient computation of optical properties of large-scale heterogeneous systemsAbstract 16 May 2022 Matthias Sachs (University of Birmingham) HAL: Hyperactive Bayesian Learning for Molecular Force Fields Abstract 9 May 2022 Chiara Gattinoni (London South Bank University) Electrostatic effects in nanoscale ferroelectricsAbstract 14 March 2022 Olga Bagerra Oxford Brookes University Recent developments on discovering structure-function relations of soft tissues. Case study: the knee meniscusAbstract 28 February 2022 Sarbani Patra University of Warwick The dynamics of photodissociation and isomerization reactions – Classical and quantum aspects Abstract 21 February 2022 Emilio Martinez-Paneda Imperial College London Predictive modelling of multi-physics material degradation challenges: batteries, corrosion and hydrogen embrittlement Abstract 14 February 2022 Julia Brettschneider University of Warwick Exploratory data analysis and non-parametric methods for point pattern analysis for fluorescent microscopic images and digital X-ray detectors Abstract 07 February 2022 Thomas Swinburne Marseille Interdisciplinary Nanoscience Center (CINaM) Geometric use of linear models in high accuracy or high throughput simulations of defects Abstract 31 January 2022 Giovanni Porta Politecnico di Milano Upscaling of solute transport and surface reactions in porous media Abstract 24 January 2022 Celia Reina University of Pennsylvania Predicting Non-equilibrium Phenomena: A Journey Through Space and Time Scales Abstract 17 January 2022 Laurent Béland Queen’s University, Ontario Simulating nuclear materials across multiple time and length scales Abstract 10 January 2022 Jerry Wang Carnegie Mellon University Let's Get Moving: Modeling and Simulation of Active Matter from the Pico-Scale to the Pedestrian-Scale Abstract 06 December 2021 Juliana Morbec University of Keele Exploring surfaces and interfaces with first-principles quantum mechanical simulations Abstract 29 November 2021 Brendan Spillane University of Warwick Software, IP and Warwick Innovations Abstract 23 November 2021 Rebecca Nichols University of Oxford Enabling functional materials with microscopy and modelling Abstract 22 November 2021 Michele Ceriotti Ecole Polytechnique Federale de Lausanne Keynote seminar: Atomistic simulations in the age of machine learning Abstract 15 November 2021 Ryosuke Jinnouchi Toyota Central R&D Labs On-the-fly machine-learned inter-atomic potentials: method and applications Abstract 08 November 2021 Jörg Schröder Universität Duisburg-Essen Characterization of magneto-electric composites: An algorithmic scale-bridging scheme Abstract 01 November 2021 Sam Magorrian University of Warwick Moiré superlattice effects in twisted bilayers of 2D semiconductors Abstract 25 October 2021 Fernanda Duarte University of Oxford Exploring reactions mechanisms through automation and machine learning Abstract 18 October 2021 Petra Ágota Szilágyi Queen Mary University London Sustainably synthesised metal-organic frameworks for sustainability applications Abstract 11 October 2021 Joshua Schrier Fordham University Scientific opportunities of automating materials synthesis: a case study of hybrid organic-inorganic hybrid perovskites Abstract 04 October 2021 Mario Barbatti Aix Marseilles University Nonadiabatic dynamics in the long timescale: the next challenge in computational photochemistry Abstract Slides

### Past Seminars (2020/21)

 Date Speaker Presentation 21 June 2021 Monica RivaPolitecnico di Milano Flow and transport: the role of Sub-Gaussian features in porous systems Abstract 14 June 2021 Professor Pablo DebenedettiPrinceton University The Phase Behaviour of Supercooled Water: A Computational Perspective Abstract 7 June 2021 Sereina Riniker ETH Zürich Combining Machine Learning and Molecular Dynamics Simulations Abstract 24 May 2021 Julia Westermayr University of Warwick Deep Learning for Excited States of Molecules: Efficient Prediction of Orbital Energies and Photoemission Spectra Abstract 17 May 2021 Stanislaw Stupkiewicz IPPT Pan Diffuse interface modelling of microstructures and propagating instabilities in shape memory alloys Abstract 10 May 2021 Louise Brown University of Nottingham TexGen - Open-Source Software for Geometric Modelling of Textile Structures Abstract 26 Apr 2021 Felix Plasser Loughborough University New Analysis Tools for Electronic Structure Computations: From Numbers to Chemical Insight Abstract 25 Mar 2021 Carla Molteni King's College London / London Thomas Young Centre for the Theory and Simulation of Materials From Green Tea to Snow Crystals: Understanding Complex Systems with the Aid of Supercomputers Abstract 8 Mar 2021 Celine MerletLaboratoire de Chimie et Physique Quantiques Combining NMR, DFT calculations and mesoscopic models to improve our understanding of supercapacitors Abstract 1 Mar 2021 Stefan KlusUniversity of Surrey Data-driven analysis of complex dynamical systems Abstract 22 Feb 2021 Elena Besley University of Nottingham A high-throughput computational screening of porous materials for biogas purification Abstract 15 Feb 2021 Hans van Dommelen University of Technology, Eindhoven The mechanical behaviour of tungsten under irradiation and heat loads Abstract 8 Feb 2021 Flor Siperstein University of Manchester Modelling insights into coatings for corrosion protection Abstract 1 Feb 2021 Vikram DeshpandeUniversity of Cambridge Micro-architected solids: does toughness characterise fracture? Abstract 25 Jan 2021 Zhen Li University of Warwick From deformation potential extraction to thermoelectric transport simulations: an efficient and practical approach Abstract 18 Jan 2021 Tim Saunders University of Warwick Stochastic activation and bistability in a biological regulatory network Abstract 8 Dec 2020 Bora Karasulu University of Warwick First-Principles Modelling of All Solid-State Battery (ASSB) Materials Abstract 30 Nov 2020 Alessandro Mottura University of Birmingham Peculiar solute diffusion mechanisms in hcp-Ti Abstract 16 Nov 2020 Birgit Strodel Forschungszentrum Jülich Effects of in vivo conditions on amyloid-βaggregation: computational approaches Abstract 9 Nov 2020 Andrew Logsdail Cardiff Multiscale atomistic modelling applied to materials design and heterogeneous catalysis Abstract 2 Nov 2020 Justin Dirrenberger CNAM Propagating plastic instabilities in planar architectured materials 26 Oct 2020 Svenja Janke University of Warwick Towards Simulated Absorbtion Spectra and Energy Transfer in Molecule-Inorganic Systems Abstract 19 Oct 2020 Marijan Beg University of Southampton Ubermag: Interactive micromagnetic simulations in JupyterAbstractSlides 12 Oct 2020 Florian Theil University of Warwick Dislocation distributions at finite temperature 5 Oct 2020 Susana Gomes University of Warwick Feedback control of falling liquid films using a hierarchical model approach

### Past Seminars (2019/20)

 Date Speaker Presentation 15 June 2020 Sara Sangtarash University of Warwick Quantum interference in molecular scale junctions 08 June 2020 Jonathan Vandermause Harvard University "Learning machine learned potentials on the fly" 01 June 2020 Richard S. Graham School of Mathematical Sciences, University of Nottingham Multiscale modelling of flow- induced crystallisation in polymers 18 May 2020 Laurence Brassart Oxford University Micromechanical modelling of near-ideal polymer networks 11 May 2020 Alessia Annibale King's College London Variational coarse-graining and Mean First Passage Times in Markov State Models 4 May 2020 Adam McSloy University of Warwick Machine Learning Augmented Density Functional Tight Binding Theory 9 March 2020 Bingqing Cheng Cambridge Ab initio thermodynamics with the help of machine learning Abstract 2 March 2020 Xueyu Geng University of Warwick Critical train speeds for high-speed rail embankment and embankment reinforcement Abstract 24 Feb 2020 Georg Schusteritsch Cambridge University Random Search for Interface Structure Prediction – Computational Discovery Going Beyond Crystals Abstract 17 Feb 2020 Brendan Spillane University of Warwick Warwick Ventures, the Technology Transfer Office of the University of Warwick Abstract 10 Feb 2020 Julien YVONNET Université Paris-Est Modelling damage in strongly heterogeneous materials with phase field: construction of meso models and topology optimization Abstract 3 Feb 2020 Alan Gray NVIDIA Latest Performance Enhancements to Gromacs on Single and Multiple GPUs 27 Jan 2020 Fred Manby Bristol University Entos: quantum simulation software for industrial challenges 20 Jan 2020 Sergei Dudarev UK Atomic Energy Authority, Culham Centre for Fusion Energy Microscopic Models for Macroscopic Effects of Irradiation Abstract 13 Jan 2020 Leandro Liborio Rutherford Appleton Laboratory, STFC The Role of Computer Simulations in Large Scale Experiments: the Case of Muons Abstract 2 Dec 2019 Matteo Salvalaglio University College London Modelling dynamics and thermodynamics of conformational transitions during the assembly of molecular crystalline materials 25 Nov 2019 Phill Stansfeld (Warwick) University of Warwick Computational approaches to study membrane proteins structures Abstract 18 Nov 2019 Carlos Avendaño The University of Manchester Course-grained modelling of complex systems: from molecular fluids to colloidal particles 11 Nov 2019 Patricia Hunt Department of ChemistryImperial College London A Dichotomy: Opposing partial charge representations for ionic liquids Abstract 4 Nov 2019 Antoine Levitt CERMICSEcole des Pont ParisTech Self-consistency in density functional theory Abstract 28 Oct 2019 Jutta Rogal ICAMSUniversity of Bochum, Germany Extended timescales simulations of structural phase transformations in materials Abstract 21 Oct 2019 Radu Cimpeanu Mathematics InstituteUniversity of Warwick Making a splash: designing a new framework for water collection efficiency on aircraft surfaces Abstract 14 Oct 2019 Hatef Sadeghi School of EngineeringUniversity of Warwick Quantum and phonon interference enhanced molecular-scale thermoelectricity Abstract 7 Oct 2019 Albert Bartok-Partay Department of Physics & School of EngineeringUniversity of Warwick Learning atomic and electronic interactions from microscopic observables 30 Sept 2019 Oliver Hofmann Institute for Solid State PhysicsTU Graz, Austria Rational Design of Hybrid Interfaces For Organic Electronics

### Past Seminars (2018/19)

 Date Speaker Presentation 24 June 2019 Francesca Baletto Theory & Simulation of Condensed Matter Group, Physics, King's College London Size and shape dependence of activity of metallic nanoparticles 17 June 2019 Joanna Leng School of Computing, University of Leeds Interactive visualization for the design, prototyping and development of research software 10 June 2019 Sondipon Adhikari College of Engineering, Swansea University Mechanics of geometrically disordered cellular materials 03 June 2019 Henrik Singmann Department of Psychology, University of Warwick A Bayesian and Frequentist Multiverse Pipeline for Multinomial Processing Tree Models – Applications to Recognition Memory 20 May 2019 David Parfitt Institute for Future Transport and Cities, Coventry University Atomic Scale Modelling of Diffusion in Energy Materials 13 May 2019 Geneviève Dusson Mathematics Institute, University of Warwick Physics+data-driven interatomic potentials based on permutation-invariant polynomials Abstract 29 April 2019 Joseph Barker University of Leeds Atomistic spin dynamics with a quantum thermostat 11 March 2019 Mariana Rossi Fritz-Haber Institute, Berlin Nuclear quantum effects in weakly bonded systems Abstract 4 March 2019 Erick Ratamero Warwick Medical School The light microscopy imaging pipeline at Warwick Medical School 25 Feb 2019 Alex Diaz De La O Institute for Risk and Uncertainty, Liverpool Connections between Rare-Event Simulation and Bayesian Inference 18 Feb 2019 John Huber – University of Oxford, Department of Engineering Science. Ananya Renuka Balakrishna – University of Minnesota, Department of Aerospace Engineering and Mechanics Phase field methods for simulating ferroelectrics and other materials 11 Feb 2019 Cosmin Marinica CEA Saclay, France Free energy landscape of point defects in body centered cubic metalsAbstract 4 Feb 2019 Ozsel Kilinc Warwick Manufacturing Group Multi-agent Deep Reinforcement Learning with Extremely Noisy Observations 28 Jan 2019 Csilla Varnai Babraham Institute, Cambridge Modelling of Chromosome Structure and Function Abstract 21 Jan 2019 Sebastian Vollmer Warwick Mathematics Institute / Turing Institute Predicting risk of hospital admission and readmission of Scottish population; Measuring Sample Quality with diffusions Abstract 14 Jan 2019 John Marshall Elementary Particle Physics Group, Warwick Physics Reconstruction of neutrino-induced events in Liquid-Argon Time-Projection Chamber (LArTPC) Detectors Abstract 3 Dec 2018 Anđela Šarić Institute for the Physics of Living Systems, University College London Minimal coarse-grained models for biological assembly 26 Nov 2018 Adam Noel School of Engineering, University of Warwick Stochastic Simulation of Reaction-Diffusion Systems 19 Nov 2018 Johannes Lischner Faculty of Engineering, Department of Materials, Imperial College Simulating charged defects in 2d materials: how we taught electronic screening to machines 12 Nov 2018 Chatu Kumarasinghe Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick Modifying the bandstructure of half-Heuslers to improve their thermoelectric power factor 05 Nov 2018 Martin Weigel Faculty Research Centre in Flow Measurement and Fluid Mechanics, Coventry University Monte Carlo methods for massively parallel architectures 29 Oct 2018 Gautam Anand Warwick Centre for Predictive Modelling, University of Warwick Electron-spin mediated distortion in metallic systems Abstract 15 Oct 2018 Berk Onat Warwick Centre for Predictive Modelling, University of Warwick First principles design of new multiferroic materials 08 Oct 2018 Andrew Davis UK Atomic Energy Authority, Culham Centre for Fusion Energy, Abingdon High Performance and CAD based Radiation Transport

### Past Seminars (2017/18)

 Date Speaker Presentation 25 June 2018 Gareth Tribello School of Mathematics and PhysicsQueen's University Belfast Variations on kernel density estimation Abstract 18 June 2018 Eike Müller Department of Mathematical SciencesUniversity of Bath A performance portable framework for molecular simulations 11 June 2018 Phil Hasnip Physics DepartmentUniversity of York A predilection for precise prediction: trying to model materials reliably Abstract 21 May 2018 Rachel Crespo-Otero School of Biological and Chemical Sciences, Queen Mary University of London (QMUL) Modelling aggregation-induced emission in organic crystals Abstract 16 May 2018 Graeme Henkelman University of Texas at Austin Correlating structure and function for nanoparticle catalystsAbstract Slides 30 Apr 2018 Karen Johnston Chemical and Process EngineeringUniversity of Strathclyde Multiscale modelling of surfaces and interfacesAbstract Slides 30 Apr 2018 Tobias Grafke Warwick Mathematics Institute Predicting Rare Events via Large Deviations Theory: Rogue Waves and Motile BacteriaAbstract Slides 12 Mar 2018 Laura de Sousa Oliveira Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick Large-scale real-space electronic structure calculationsAbstract Slides 05 Mar 2018 Charlotte Deane Department of Statistics, University of Oxford Biologically inspired de novo protein structure predictionAbstract Slides 26 Feb 2018 Vikram Gavini Mechanical Engineering, University of Michigan, Ann Arbor, USA Large-scale real-space electronic structure calculationsAbstract Slides 19 Feb 2018 Gianpietro Moras Tribology and Wear, Fraunhofer IWM, Freiburg Tribology of diamond and silicon: atomic-scale insights from computers simulationsAbstract Slides 12 Feb 2018 Francesco Montomoli Department of Aeronautics, Faculty of Engineering, Imperial College London Uncertainty Quantification and Aircraft EnginesAbstract Slides 05 Feb 2018 Nigel Clarke Department of Physics and Astronomy, University of Sheffield Unusual Dynamic Processes in Polymer NanocompositesAbstract Slides 29 Jan 2018 Vasileios Vargiamidis Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick Transport in two-dimensional materialsAbstract Slides 22 Jan 2018 Ian Boutle Met Office Modelling clouds for weather, climate and beyond…Abstract Slides 15 Jan 2018 Anton Shterenlikht Faculty of Engineering, University of Bristol Multi-scale cellular automata finite element (CAFE) framework for fracture in heterogeneous materials: to exascale via coarrays/MPI hybrid programmingAbstract Slides 4 Dec 2017 Ben ChapmanCFSA, Warwick Ion cyclotron emission as a diagnostic of the time evolution of edge density during ELM crashes in KSTAR plasmas Slides Demetris MarneridesWCPM/WMG Deep Learning for the High Dynamic Range Imaging PipelineSlides Abstracts 27 Nov 2017 Magnus RichardsonZeeman Mathematical Biology Institute, Warwick Neurons, Synapses and neuromodulatorsAbstract 23 Nov 2017 Bálint AradiBremen Centre for Computational Materials Science DFTB+, the fast way of doing quantum mechanicsAbstract Slides 06 Nov 2017 Felix HofmannDepartment of Engineering ScienceUniversity of Oxford Atomic Scale Defects: Probing Structure and FunctionAbstract Slides 30 Oct 2017 Laura Ratcliff, Imperial College Upscaling DFT Capabilities for the Many Thousand Atoms RegimeAbstract Slides Jolyon Aarons, Warwick Physics Metallic DFT On Nanoparticles with Thousands of AtomsAbstract Slides Luigi Genovese, L_Sim, CEA Grenoble Opportunities from Accurate and Efficient Density Functional Theory Calculations for Large SystemsAbstract Slides 23 Oct 2017 Juergen BrankeWarwick Business School Optimization and Design of Complex SystemsAbstract Slides 16 Oct 2017 Reinhard MaurerDepartment of Chemistry,University of Warwick Controlled Self-Assembly, Switching, and Catalysis: Ab-Initio Insights into Stimulated Chemistry on SurfacesAbstract Slides 9 Oct 2017 Gabriele SossoDepartment of Chemistry, Unviersity of Warwick Predicting Crystal Nucleation Rates via Atomistic Simulations: The Case of Ice NucleationAbstract Slides

### Past Seminars (WCPM & CSC, 2016/17)

 Date Speaker Presentation 26 June 2017 André Jesus WCPM & School of Engineering, University of Warwick Modular Bayesian uncertainty assessment for structural health monitoring Samuel Foster WCPM & School of Engineering, University of Warwick Quantum transport simulations for understanding the thermoelectric effect in nanocomposites 19 June 2017 Mike Croucher Research Software Engineering, University of Sheffield Bad software and how it's ruining your research 12 June 2017 Colm Connaughton Mathematics Institute and Center for Complexity Science, University of Warwick Oscillatory kinetics in cluster-cluster aggregation 05 June 2017 Nathan DeYonker Department of Chemistry, University of Memphis The role of transition metals in the structure and reactivity of astrochemicals 22 May 2017 Ettore Barbieri Engineering and Materials Science, Queen Mary University of London Cracking me softly – the mechanics of hyperelastic Kirigami structures 15 May 2017 Nicholas Bristowe Physical Sciences, University of Kent First principles design of new multiferroic materials 13 Mar 2017 Orkun Soyer Warwick Life Sciences Design principles of cellular systems from evolutionary and systems dynamics perspectives Abstract 6 Mar 2017 Livia Bartok-Partay Reading Chemistry Computational thermodynamics: how to calculate phase diagrams without the fuss 27 Feb 2017 Lars Pastewka Karlsruhe Institute of Technology Contact and cavitation: Computer models for tribological processes 20 Feb 2017 Jasmine Desmond Warwick Physics The dynamics and flexibility of biomedically important proteins: a combined computational/experimental approach to tackle antimicrobial resistance (AMR) 13 Feb 2017 Ed Brambley Warwick Maths / WMG Computational and mathematical modelling of acoustic linears in aircraft engines 6 Feb 2017 Head of Research Software Development, UCL Computational Science As A Service: A new institutional model for research software engineering 30 Jan 2017 University of Bristol What is good research software, how can it be engineered, and is it deliverable within the constraints of academic projects? 23 Jan 2017 Suhaib Fahmy Connected Systems Research Group, School of Engineering, Warwick Exploring the Potential for FPGA Scientific Computing Research at Warwick Abstract 16 Jan 2017 James ElliotDepartment of Materials Science, University of Cambridge Interfacial barriers to thermal transport in carbon nanomaterials and polymer-nanotube composites: a molecular modelling study 5 Dec 2016 Christopher RobertsonDepartment of Chemistry, University of Warwick Diabatization strategies for non-adiabatic dynamics: photodissociation of acetylene and NO/Au 3 scattering Abstract 28 Nov 2016 Ali RaeiniDepartment of Earth Science & Engineering, Imperial College, London Generalized network modelling of two-phase flow Abstract , Slides 21 Nov 2016 David PackwoodMaxeler Technologies, London Scientific Computing on Dataflow Engines Abstract , Slides 14 Nov 2016 Steve FitzgeraldSchool of Mathematics, University of Leeds Stochastic effects in mesoscale simulations Abstract , Slides 07 Nov 2016 Mikhail PoluektovInternational Institute for Nanocomposites Manufacturing, WMG, University of Warwick Coupling atomistic and continuum modelling of magnetism Abstract , Slides 31 Oct 2016 Paola CarboneChemical Engineering and Analytical Science, University of Manchester Multiscale modelling of polymer aggregates Abstract , Slides 24 Oct 2016 David QuigleyDirector, Centre and RTP for Scientific Computing, University of Warwick Scientific Computing at Warwick: Current facilities and developments Abstract , Slides 17 Oct 2016 Tom HudsonMathematics Institute, University of Warwick Screw dislocation mobility: linking Monte Carlo models to Discrete Dislocation Dynamics Abstract , Slides

### Past Seminars 2015/2016

 Date Speaker Presentation 31 May 2016 Ben GrahamDepartment of Statistics, University of Warwick Spatially Sparse Convolutional Neural networks Abstract (PDF), Slides (PDF) 24 May 2016 Duncan LockerbySchool of Engineering, University of WarwickDavid StephensonSchool of Engineering, University of Warwick Accelerating a multiscale continuum-particle fluid dynamics model with on-the-fly machine learning Abstract (PDF), Slides (PDF): Part1 (DL) Part2 (DS) 17 May 2016 Gareth Conduit Department of Physics, University of Cambridge Materials discovery with artificial intelligence Abstract (PDF), Slides (PDF) 10 May 2016 Torgyn Shaikhina School of Engineering, University of Warwick Machine Learning for predictive modelling based on small biomedical and clinical data Abstract (PDF), Slides (PDF) 3 May 2016 Simon Spencer Department of Statistics, University of Warwick Bayesian inference and model selection for stochastic epidemics and other coupled hidden Markov models (with special attention to epidemics of Escherichia coli O157:H7 in cattle) Abstract (PDF), Slides (PDF) 26 Apr 2016 Ariel Lozano Basque Centre for Applied Mathematics Bond-selective chemical reactivity from first principles: methane on metallic surfaces Abstract (PDF), Slides (PDF), Video 8 Mar 2016 Judith Rommel Department of Chemistry, University of Cambridge Predictive Multi-scale Modelling - an Interdisciplinary Perspective and the Case of Density Embedding Methods Abstract (PDF) 1 Mar 2016 Rudolf Römer Department of Physics, University of Warwick Quantum Engineering for electrons and spins Abstract (PDF), Slides( PPTX, PDF) 16 Feb 2016 Igor Khovanov School of Engineering, University of Warwick Dynamics of Large Fluctuations: from Chaotic Attractors to Ion ChannelsAbstract (PDF), Slides (PDF) 9 Feb 2016 Department of Computer Science, University of Warwick Image clustering based on camera fingerprintsAbstract (PDF), Slides(PPT) 2 Feb 2016 Scott HabershonDepartment of Chemistry,University of Warwick Progress and perils in predictive computational catalysisAbstract (PDF) 26 Jan 2016 Charles Gadd Warwick Centre for Predictive Modelling, University of Warwick Uncertainty Quantification with Gaussian Process Latent Variable ModelsAbstract (PDF) 19 Jan 2016 Warwick Centre for Predictive Modelling, University of Warwick Uncertainty Quantification Using Deep Gaussian Processes and Variational Bayesian inference Abstract (PDF) 8 Dec 2015 Michael V. Tretyakov School of Mathematical Sciences, University of Nottingham Novel stochastic thermostats for rigid body dynamics 26 Nov 2015 Markus Schöberl Technische Universität München Predictive Coarse-GrainingAbstract (PDF), Slides (PDF) 17 Nov 2015 Andrew Morris Department of Physics, University of Cambridge Computational Materials Discovery meets ExperimentAbstract (PDF) 10 Nov 2015 Savvas TriantafyllouFaculty of Engineering, University of Nottingham Towards a multiscale framework for robust simulationof inelastic dynamic processesAbstract (PDF), Slides (PDF) 3 Nov 2015 Keith RefsonDepartment of Physics, Royal Holloway Reliable Knowledge: How far can we trust electronic structure simulations?Abstract (PDF) 27 Oct 2015 Manuel AldegundeWarwick Centre for Predictive Modelling,University of Warwick Exchange-Correlation Functional with Uncertainty Quantification Capabilities for Density Functional TheoryAbstract (PDF), Slides (PDF) 20 Oct 2015 Vahid NiasarSchool of Chemical Engineering and Analytical Science, University of Manchester Pore-scale analysis of dynamics of two-phase flow in porous mediaAbstract (PDF), Slides (PDF) 13 Oct 2015 Stela MakriWarwick Centre for Predictive Modelling,University of Warwick Dimensionality Reduction Methods in Predictive ModellingAbstract (PDF), Slides (PDF) 13 Oct 2015 Louis EllamWarwick Centre for Predictive Modelling,University of Warwick Approximate Bayesian Inference for Machine LearningAbstract (PDF), Slides (PDF) 6 Oct 2015 Matteo IcardiMathematics Institute, University of Warwick On the predictive capabilities of multiphase Darcy flowmodelsAbstract (PDF), Slides (PDF)

### Past Seminars 2014/2015

 Date Speaker Presentation 25 Jun 2015 Nicholas HineDepartment of Physics, University of Warwick Excited state calculations and theoretical spectroscopy of complexnanomaterials using Linear-Scaling Density Functional TheoryAbstract (PDF), Slides (PDF) 18 Jun 2015 Andrew StuartMathematics Institute, University of Warwick Probabilistic Numerical Methods for Deterministic Differential EquationsAbstract (PDF), Slides (PDF) 11 Jun 2015 Gábor CsányiEngineering Laboratory, University of Cambridge Applying machine learning to quantum mechanicsAbstract (PDF), Slides (PDF) 4 Jun 2015 Shiwei LanDepartment of Statistics, University of Warwick Sampling constrained probability distributions using Spherical AugmentationAbstract (PDF), Slides (PDF) 28 May 2015 Łukasz FigielInternational Institute for NanocompositesManufacturing/WMG, University of Warwick Computational modelling for performance improvementof polymer nanocompositesAbstract (PDF), Slides (PDF) 15 May 2015 Peter BrommerSchool of Engineering, University of Warwick Uncertainties in classical effective potentials:sources and quantification strategiesAbstract (PDF), Slides (PDF) 7 May 2015 Mark RodgerDepartment of Chemistry & Centrefor Scientific Computing, University of Warwick Predictive Modelling: a view from the atomic levelAbstract (PDF), Slides (PDF, PPTX) 30 Apr 2015 David QuigleyDepartment of Physics, University of Warwick Modelling crystal nucleation and growthAbstract (PDF), Slides (PDF, PPTX) 23 Apr 2015 Claudia SchillingsMathematics Institute, University of Warwick Scaling Limits in Computational Bayesian InversionAbstract (PDF), Slides (PDF) 12 Mar 2015 Julie StauntonDepartment of Physics, University of Warwick Density functional theory and slowly varying fluctuations at finitetemperature to describe alloy and magnetic phase diagramsAbstract (PDF), Slides (PDF) 5 Mar 2015 James KermodeSchool of Engineering, University of Warwick Molecular Dynamics with on-the-fly Machine Learning of QuantumMechanical ForcesAbstract (PDF), Slides (PDF), WCPM Science Highlight 26 Feb 2015 Mark GirolamiDepartment of Statistics, University of Warwick Differential Geometric MCMC MethodsAbstract (PDF), Slides (PDF) 19 Feb 2015 Akeel ShahSchool of Engineering, University of Warwick Efficient emulation of high-dimensional outputs using manifoldlearning: Theory and applicationsAbstract (PDF), Slides (PDF) 12 Feb 2015 Neophytos NeophytouSchool of Engineering, University of Warwick Electronic, thermal, and thermoelectric transport in nanostructuresAbstract (PDF), Slides (PDF) 5 Feb 2015 Aretha TeckentrupMathematics Institute, University of Warwick Quasi- and Multilevel Monte Carlo Methods for Bayesian InverseProblems in Subsurface FlowAbstract (PDF), Slides (PDF) 29 Jan 2015 Charo del GenioMathematics Institute, University of Warwick Constructing and sampling graphs with specified joint-degree matrixAbstract (PDF), Slides, 1st half (PDF) 22 Jan 2015 Alfonso JaramilloSchool of Life Sciences, University of Warwick Predictive Modelling of Riboregulatory Circuits to Re-engineer Living CellsAbstract (PDF), Slides (PDF) 15 Jan 2015 Tim SullivanMathematics Institute, University of Warwick Consistency, Robustness, and Brittleness of Bayesian InferenceAbstract (PDF), Slides (PDF) 8 Jan 2015 Jesper KristensenApplied and Engineering Physics, Cornell University, Ithaca NY Uncertainty Quantfication with Surrogate Models in Alloy ModellingAbstract (PDF), Slides (PDF)