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1st December 2015
08:30 to 09:00 Registration, Tea and Coffee
09:00 to 09:15 Welcome and Introduction Nicholas Zabaras (Cornell University), John Toland (University of Cambridge), (University of Bath), (Isaac Newton Institute), Jane Leeks (Turing Gateway to Mathematics), Nigel Stocks (University of Warwick)
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 Research)
10:30 to 11:00 Adaptive Langevin Algorithms for Canonical Sampling with Noisy Forces in Scale-bridging Molecular Dynamics Ben Leimkuhler (University of Edinburgh)
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)
12:15 to 12:45 Rare Events Methods, Reaction Coordinates and Useful Rate Theories Baron Peters (University of California, Santa Barbara)
12:45 to 13:15 Stochastic Simulation as a Basis for Optimizing Microstructural Characterization Protocols Lori Graham-Brady (Johns Hopkins University)
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)
15:00 to 15:30 Predictive Coarse-Graining Phaedon-Stelios Koutsourelakis (Technische Universität München)
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 )
16:45 to 17:30 Open Panel Discussion: Predictive Materials Modelling in the Energy Sector Daan Frenkel (University of Cambridge), Dion Vlachos (University of Delaware), Vlad Sokhan (National Physical Laboratory)
17:30 to 17:35 Surrogate Models in Electronic Structure Calculation: Uncertainty Quantification and Propagation Manuel Aldegunde (University of Warwick)
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)
17:40 to 17:45 A Bayesian Approach to Coarse-Graining Markus Schöberl (Technische Universität München)
17:45 to 17:50 Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling Xiaocheng Shang (University of Edinburgh)
17:50 to 17:55 Flow Simulations in Random Microstructures: A Multilevel Monte Carlo Approach Matteo Icardi (University of Warwick)
17:55 to 18:00 Predictive Modelling of Materials Failure Processes James Kermode (University of Warwick)
18:00 to 18:05 Numerical Modelling of the Ultrasonic Treatment of Liquid Aluminium Bruno Lebon (University of Greenwich)
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 (AWE)
18:10 to 18:15 Uncertainty Quantification Strategies in Classical Effective Potentials Simulations Peter Brommer (University of Warwick)
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)
18:20 to 18:25 Molecular Modelling of the Interfacial Behaviour in Polymer-Graphene Nanocomposites Lukasz Figiel (University of Warwick)
18:25 to 18:30 Electronically Coarse-Gained Methods for Accurate and Efficient Molecular Modelling Flaviu Cipcigan (University of Edinburgh)
18:30 to 18:35 Multiscale modelling at NPL Vlad Sokhan (National Physical Laboratory)
18:35 to 18:40 Information metrics for Splitting Schemes for Parallel Kinetic Monte Carlo Konstantinos Gourgoulias (University of Massachusetts Amherst)
18:40 to 18:45 Coarse-gained Models Augmented by Data Tristan Bereau (Max-Planck-Institut für Polymerforschung )
18:45 to 18:50 Ehrenfest and Car-Parrinello Molecular Dynamics with Adaptive Mass Mats Sandberg (KTH - Royal Institute of Technology )
18:55 to 19:00 Density Embedding Methods: Quality Control and Efficiency for Large Metal Clusters Judith Rommel (University of Cambridge)
2nd December 2015
09:00 to 10:00 Plenary Lecture 2 - Disordered Hyperuniform Point Patterns in Physics, Mathematics and Biology Salvatore Torquato (Princeton University)
10:00 to 10:30 Virtual Materials Testing Karel Matouš (University of Notre Dame)
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)
12:00 to 13:00 Coarse-Graining with the Relative Entropy: Recent Theory and Algorithms M Scott Shell (University of California, Santa Barbara)
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)
14:45 to 15:15 Propagation of Complex Fracture Robert Lipton (Louisiana State University)
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)
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)
3rd December 2015
09:00 to 10:00 Plenary Lecture 3 - Multiscale Simulations for Soft Matter: Applications and New Developements Kurt Kremer (Max-Planck-Institut für Polymerforschung )
10:00 to 10:30 The Parallel replica Algorithm: Mathematical Foundations and Recent Developements Tony Lelievre (ENPC - École des Ponts ParisTech)
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
12:00 to 12:30 Path-space Information Metrics and Variational Inference for Non-equilibrium Coarse-Grained Systems Petr Plechac (University of Warwick)
12:30 to 13:00 UQ Information Inequalities, Variational Inference and Accelerated Sensitivity Screening Markos A. Katsoulakis (University of Massachusetts Amherst)
13:00 to 13:45 Lunch
13:45 to 14:45 Keynote Lecture 8 - Materials Structure Prediction from First Principles Chris Pickard (University of Cambridge)
14:45 to 15:15 From Atomic Environments to Meso-Scale Structures. Mapping Complexity in Materials Michele Ceriotti (EPFL - Ecole Polytechnique Fédérale de Lausanne)
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)
16:30 to 17:30 Open Panel Discussion: predictive Materials Design and Discovery
4th December 2015
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)
10:00 to 10:30 Bayesian Uncertainty Quantification in Alloy Modelling and Design Nicholas Zabaras (Cornell University)
10:30 to 11:00 Tea and Coffee
11:00 to 12:00 Keynote Lecture 10 - Mean Field Methods for Stochastic Dynamics Manfred Opper (Technische Universität Berlin)
12:00 to 12:30 Nonlocal Models as Effective Bridges in Multiscale Modelling Qiang Du (Columbia University)
12:30 to 13:00 Probing the Properties of Soft Matter by Optimally designed Nonequilibrium Experiements Carsten Hartmann (Freie Universität Berlin)
13:00 to 13:45 Lunch
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 (Princeton University)