| 08:30 to 09:00 | Registration, Tea and Coffee | |||
| 09:00 to 09:15 | Welcome and Introduction |
John Toland (University of Cambridge), (University of Bath), (Isaac Newton Institute) Jane Leeks (Newton Gateway to Mathematics) Nigel Stocks (University of Warwick) Nicholas Zabaras (Cornell University) |
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| 09:15 to 09:30 | EPSRC: Funding Opportunities and Challenges | Andreas Kontogeorgos (EPSRC - Engineering and Physical Sciences Research Council) | ||
| 09:30 to 10:30 | Plenary Lecture 1 - An Introduction to Expectation Propagation | Tom Minka (Microsoft (UK)) |
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| 10:30 to 11:00 | Adaptive Langevin Algorithms for Canonical Sampling with Noisy Forces in Scale-bridging Molecular Dynamics |
Benedict Leimkuhler (University of Edinburgh), (University of Edinburgh) Benedict Leimkuhler (University of Edinburgh), (University of Edinburgh) |
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| 11:00 to 11:15 | Tea and Coffee | |||
| 11:15 to 12:15 | Keynote Lecture 1 - Enhanced Free Energy Based Structure Prediction in Materials Science |
Mark Tuckerman (Courant Institute of Mathematical Sciences) Mark Tuckerman (Courant Institute of Mathematical Sciences) |
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| 12:15 to 12:45 | Rare Events Methods, Reaction Coordinates and Useful Rate Theories |
Baron Peters (University of California, Santa Barbara) Baron Peters (University of California, Santa Barbara) |
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| 12:45 to 13:15 | Stochastic Simulation as a Basis for Optimizing Microstructural Characterization Protocols |
Lori Graham-Brady (Johns Hopkins University) Lori Graham-Brady (Johns Hopkins University) |
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| 13:15 to 14:00 | Lunch and Posters | |||
| 14:00 to 15:00 | Keynote Lecture 2 - Building Probabilistic Models, One Constraint at a Time |
Roger Ghanem (University of Southern California) Roger Ghanem (University of Southern California) |
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| 15:00 to 15:30 | Predictive Coarse-Graining |
Phaedon-Stelios Koutsourelakis (Technische Universität München) Phaedon-Stelios Koutsourelakis (Technische Universität München) |
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| 15:45 to 16:45 | Keynote Lecture 3 - Canonical Quantum Observables Approximated by Molecular Dynamics for Matrix Valued Potentials |
Anders Szepessy (KTH - Royal Institute of Technology ) Anders Szepessy (KTH - Royal Institute of Technology ) |
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| 16:45 to 17:30 | Open Panel Discussion: Predictive Materials Modelling in the Energy Sector |
Dion Vlachos (University of Delaware) Vlad Sokhan (National Physical Laboratory) Daan Frenkel (University of Cambridge) |
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| 17:30 to 17:35 | Surrogate Models in Electronic Structure Calculation: Uncertainty Quantification and Propagation | Manuel Aldegunde (University of Warwick) |
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| 17:30 to 18:30 | Poster Exhibition | |||
| 17:35 to 17:40 | Image-Based Modeling of Tumor Growth in Pateints with Glioma | Bjoern Menze (Technische Universität München) |
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| 17:40 to 17:45 | A Bayesian Approach to Coarse-Graining | Markus Schöberl (Technische Universität München) |
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| 17:45 to 17:50 | Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling | Xiaocheng Shang (University of Edinburgh) |
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| 17:50 to 17:55 | Flow Simulations in Random Microstructures: A Multilevel Monte Carlo Approach | Matteo Icardi (University of Warwick) |
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| 17:55 to 18:00 | Predictive Modelling of Materials Failure Processes | James Kermode (University of Warwick) |
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| 18:00 to 18:05 | Numerical Modelling of the Ultrasonic Treatment of Liquid Aluminium | Bruno Lebon (University of Greenwich) |
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| 18:05 to 18:10 | Using Particle Swarm Optimisation to Generate a Multiphase Equation of State for Tantalum with and without an Estimate of Strength Effects | Geoffrey Cox (Atomic Weapons Establishment) |
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| 18:10 to 18:15 | Uncertainty Quantification Strategies in Classical Effective Potentials Simulations | Peter Brommer (University of Warwick) |
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| 18:15 to 18:20 | Multi-scale Modelling of Nano-Particle Clusters in Aluminium Melt subjected to the External Fields | Anton Manoylov (University of Greenwich) |
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| 18:20 to 18:25 | Molecular Modelling of the Interfacial Behaviour in Polymer-Graphene Nanocomposites | Lukasz Figiel (University of Warwick) |
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| 18:25 to 18:30 | Electronically Coarse-Gained Methods for Accurate and Efficient Molecular Modelling | Flaviu Cipcigan (University of Edinburgh) |
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| 18:30 to 18:35 | Multiscale modelling at NPL | Vlad Sokhan (National Physical Laboratory) |
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| 18:35 to 18:40 | Information metrics for Splitting Schemes for Parallel Kinetic Monte Carlo | Konstantinos Gourgoulias (University of Massachusetts) |
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| 18:40 to 18:45 | Coarse-gained Models Augmented by Data | Tristan Bereau (Max-Planck-Institut für Polymerforschung ) |
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| 18:45 to 18:50 | Ehrenfest and Car-Parrinello Molecular Dynamics with Adaptive Mass | Mats Sandberg (KTH - Royal Institute of Technology ) |
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| 18:55 to 19:00 | Density Embedding Methods: Quality Control and Efficiency for Large Metal Clusters | Judith Rommel (University of Cambridge) |
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| 09:00 to 10:00 | Plenary Lecture 2 - Disordered Hyperuniform Point Patterns in Physics, Mathematics and Biology |
Salvatore Torquato (Princeton University), (Princeton University) Salvatore Torquato (Princeton University), (Princeton University) |
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| 10:00 to 10:30 | Virtual Materials Testing |
Karel Matouš (University of Notre Dame) Karel Matouš (University of Notre Dame) |
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| 10:30 to 11:00 | Tea and Coffee | |||
| 11:00 to 12:00 | Keynote Lecture 4 - Wavelet Scattering Regression of Quantum Chemical Energies |
Stéphane Mallat (CNRS - Ecole Normale Superieure Paris) Stéphane Mallat (CNRS - Ecole Normale Superieure Paris) |
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| 12:00 to 13:00 | Coarse-Graining with the Relative Entropy: Recent Theory and Algorithms |
M Scott Shell (University of California, Santa Barbara) M Scott Shell (University of California, Santa Barbara) |
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| 13:00 to 13:45 | Lunch and Posters | |||
| 13:45 to 14:45 | Keynote Lecture 5 - Joys and Trials in Multiscale Simulations using Particles |
Petros Koumoutsakos (ETH Zürich) Petros Koumoutsakos (ETH Zürich) |
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| 14:45 to 15:15 | Propagation of Complex Fracture |
Robert Lipton (Louisiana State University) Robert Lipton (Louisiana State University) |
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| 15:15 to 15:30 | Tea and Coffee | |||
| 15:30 to 16:30 | Keynote Lecture 6 - Predictive Multiscale Modeling for Decision Support in Design of Hierarchical Alloy Systems |
David McDowell (Georgia Institute of Technology) David McDowell (Georgia Institute of Technology) |
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| 16:30 to 17:30 | Open Panel Discussion: Predictive Materials Modelling in the Aerospace and High Value Manufacturing Sectors |
Robert Lipton (Louisiana State University) David McDowell (Georgia Institute of Technology) Linden Harris (Airbus Defence and Space UK) |
| 09:00 to 10:00 | Plenary Lecture 3 - Multiscale Simulations for Soft Matter: Applications and New Developements |
Kurt Kremer (Max-Planck-Institut für Polymerforschung ) Kurt Kremer (Max-Planck-Institut für Polymerforschung ) |
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| 10:00 to 10:30 | The Parallel replica Algorithm: Mathematical Foundations and Recent Developements |
Tony Lelievre (ENPC - École des Ponts ParisTech) Tony Lelievre (ENPC - École des Ponts ParisTech) |
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| 10:30 to 11:00 | Tea and Coffee | |||
| 11:00 to 12:00 | Keynote Lecture 7 - Modern Challenges in Coupled Quantum-Continuum Modeling and Control of Closed and Dissipative Systems |
Roderick Melnik (Ohio University) Roderick Melnik (Ohio University) |
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| 12:00 to 12:30 | Path-space Information Metrics and Variational Inference for Non-equilibrium Coarse-Grained Systems |
Petr Plechac (University of Warwick) Petr Plechac (University of Warwick) |
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| 12:30 to 13:00 | UQ Information Inequalities, Variational Inference and Accelerated Sensitivity Screening |
Markos A. Katsoulakis (University of Massachusetts) Markos A. Katsoulakis (University of Massachusetts) |
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| 13:45 to 14:45 | Keynote Lecture 8 - Materials Structure Prediction from First Principles |
Chris Pickard (University of Cambridge) Chris Pickard (University of Cambridge) |
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| 14:45 to 15:15 | From Atomic Environments to Meso-Scale Structures. Mapping Complexity in Materials |
Michele Ceriotti (EPFL - Ecole Polytechnique Fédérale de Lausanne) Michele Ceriotti (EPFL - Ecole Polytechnique Fédérale de Lausanne) |
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| 15:15 to 15:30 | Tea and Coffee | |||
| 15:30 to 16:30 | Keynote Lecture 9 - How Predictive Are Multiscale Materials' Simulations? | Dion Vlachos (University of Delaware) |
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| 16:30 to 17:30 | Open Panel Discussion: predictive Materials Design and Discovery |
| 09:00 to 10:00 | Plenary Lecture 4 - The Inverse Problem in Materials Theory: Find the System that has a Given Target Property | Alex Zunger (University of Colorado) |
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| 10:00 to 10:30 | Bayesian Uncertainty Quantification in Alloy Modelling and Design |
Nicholas Zabaras (Cornell University) Nicholas Zabaras (Cornell University) |
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| 10:30 to 11:00 | Tea and Coffee | |||
| 11:00 to 12:00 | Keynote Lecture 10 - Mean Field Methods for Stochastic Dynamics |
Manfred Opper (University of Birmingham), (Technische Universität Berlin), (Universität Potsdam) Manfred Opper (University of Birmingham), (Technische Universität Berlin), (Universität Potsdam) |
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| 12:00 to 12:30 | Nonlocal Models as Effective Bridges in Multiscale Modelling |
Qiang Du (Columbia University) Qiang Du (Columbia University) |
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| 12:30 to 13:00 | Probing the Properties of Soft Matter by Optimally designed Nonequilibrium Experiements |
Carsten Hartmann (Freie Universität Berlin) Carsten Hartmann (Freie Universität Berlin) |
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| 13:45 to 14:45 | Keynote Lecture 11 - Entropy Descriptors and Entropy Stabilized Oxides | Stefano Curtarolo (Duke University) | ||
| 14:45 to 15:15 | Modelling Quantum Mechanics with Machine Learning: Interatomic Potenials with Error Bars | Gábor Csányi (University of Cambridge) | ||
| 15:15 to 15:30 | Tea and Coffee | |||
| 15:30 to 16:30 | Keynote Lecture 12 - Numerical Design of Pathways for Addressable Self-Assembly | Daan Frenkel (University of Cambridge) | ||
| 16:30 to 17:00 | Data, Manifold Learning, and the Modelling of Complex/Multiscale Systems | Ioannis Kevrekidis (Johns Hopkins University) |
