Workshop II: Collective Variables in Classical Mechanics - IPAM

Workshop II: Collective Variables in Classical Mechanics

Part of the Long Program Understanding Many-Particle Systems with Machine Learning
October 24 - 28, 2016

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 24, 2016

Morning Session

08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-09:50
Michele Parrinello (ETH Zurich)
Fluctuations, collective variables, and rare events
10:00-10:15
Break
10:15-11:05
Maria Emelianenko (George Mason University)
Coarse-graining approaches in materials systems undergoing coarsening
11:15-11:30
Break
11:30-12:20
Graeme Henkelman (University of Texas at Austin)
Machine learning of chemical reactions

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Frank Noe (Freie Universität Berlin)
Finding slow modes and accessing very long timescales in molecular dynamics
15:30-16:00
Break
16:00-16:50
Gabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))
Parametrizing coarse-grained molecular systems from ab-initio computations: some elements
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, October 25, 2016

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Susan Sinnott (Pennsylvania State University)
Design and Discovery using Material Modeling Methods
10:00-10:15
Break
10:15-11:05
Peter Kroll (University of Texas at Arlington)
Modeling and Simulation of Amorphous Ceramics: From Graphs and Networks to Predictive Simulations
11:15-11:30
Break
11:30-12:20
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
Collective variable description of crystal anharmonicity

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Aleksandr Chernatynskiy (Missouri University of Science and Technology)
Thermal conductivity as a function of chemical composition and structure of materials
15:00-15:15
Break
15:15-16:05
Simon Phillpot (University of Florida)
Charge Optimized Many-Body (COMB) Potentials for Simulation of Complex Materials Structures: Applications and Rational Design
16:15-16:30
Break
16:30-17:20
Yara Yingling (North Carolina State University)
Identifying relevant parameters for modeling stimuli-responsive biopolymeric morphologies

Wednesday, October 26, 2016

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Christof Schütte (Freie Universität Berlin)
Finding Reaction Coordinates in Molecular Dynamics
10:00-10:15
Break
10:15-11:05
Yannis Kevrekidis (Johns Hopkins University)
Data and the computational modeling of complex/multiscale systems: The science of crystal balls
11:15-11:30
Break
11:30-12:20
Mark Tuckerman (New York University)
Exploration and learning of free energy landscapes of molecular crystals and oligopeptides

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:50
Eric Vanden-Eijnden (Courant Institute of Mathematical Sciences)
Modeling reactive events in molecular systems
15:00-15:15
Break
15:15-16:05
Mauro Maggioni (Johns Hopkins University)
Title not available
16:15-16:30
Break
16:30-17:20
Cecilia Clementi (Freie Universität Berlin)
Title not available

Thursday, October 27, 2016

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Ben Leimkuhler (University of Edinburgh)
Bayesian inference and model reduction with observation data
10:00-10:15
Break
10:15-11:05
Jonathan Weare (New York University)
Trajectory stratification for rare event simulation
11:15-11:30
Break
11:30-12:20
J. Nathan Kutz (University of Washington)
Data-driven methods for discovery of observables and Koopman embeddings in dynamical systems

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Dimitrios Giannakis (Courant Institute of Mathematical Sciences)
Extraction and Prediction Of Coherent Patterns in Incompressible Flows through Space-Time Koopman Analysis
15:30-16:00
Break
16:00-16:50
Gregory Beylkin (University of Colorado Boulder)
On numerical calculus of probability density functions

Friday, October 28, 2016

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:50
Leslie Greengard (New York University)
Fast, hierarchical algorithms in computational science
10:00-10:15
Break
10:15-11:05
Steve Stuart (Clemson University)
Thermodynamically Motivated Approaches to Collective Variables
11:15-11:30
Break
11:30-12:20
Blas Uberuaga (Los Alamos National Laboratory)
Applications of accelerated molecular dynamics in materials science: Insights into kinetic processes in complex materials

Afternoon Session

12:30-14:00
Lunch (on your own)
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