Workshop III: Surrogate Models and Coarsening Techniques - IPAM

Workshop III: Surrogate Models and Coarsening Techniques

Part of the Long Program Complex High-Dimensional Energy Landscapes
October 30 - November 3, 2017

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 30, 2017

Morning Session

08:00-08:55
Check-In/Light Breakfast (Hosted by IPAM)
08:55-09:00
Welcome and Opening Remarks
09:00-09:40
Gregory Voth (University of Chicago)
Ultra-Coarse-Graining and Its Applications
10:00-10:15
Break
10:15-10:55
Gabor Csányi (University of Cambridge)
How do we build good databases for machine learning of force fields?
11:15-11:30
Break
11:30-12:10
Harald Oberhofer (Technical University Munich (TUM))
Embedding Quantum Regions into Classical Environments

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Nuria Plattner (Freie Universität Berlin)
Markov modeling of protein-protein interactions and their effects on protein conformational dynamics
15:30-16:00
Break
16:00-16:40
Imre Risi Kondor (University of Chicago)
Covariant neural networks for learning graphs and atomic potentials

Tuesday, October 31, 2017

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
Frank Noe (Freie Universität Berlin)
Beyond the second timescale in all-atom MD: shallow and deep kinetic models for biomolecules
10:00-10:15
Break
10:15-10:55
Christine Shoemaker (National University of Singapore)
General-purpose Surrogate Methods for Global Optimization and Uncertainty Quantification of Computationally Expensive Nonconvex Models with Some Environmental Applications
11:15-11:30
Break
11:30-12:10
Zachary Ulissi (Carnegie-Mellon University)
Addressing Complexity with Surrogate Models in Computational Catalyst Design for Energy Applications

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Alexander Shapeev (Skolkovo Institute of Science and Technology)
Simultaneous Learning and Exploring Atomistic Potential Surfaces: Current Progress and Mathematical Challenges
15:30-16:00
Break
16:00-16:40
Lightning Poster Presentations
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Wednesday, November 1, 2017

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
Aaron Dinner (University of Chicago)
A unified framework for umbrella sampling in reversible and irreversible systems
10:00-10:15
Break
10:15-10:55
Albert Bartok-Partay (Science and Technology Facilities Council)
Learning interactions from microscopic observables
11:15-11:30
Break
11:30-12:10
Bettina Keller (Freie Universität Berlin)
Girsanov reweighting for path ensembles and Markov state models

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Christine Peter (Universität Konstanz)
Coarse grained simulation models and the challenge of representing conformational states, transitions, and responses
15:30-16:00
Break
16:00-16:40
David Bindel (Cornell University)
Scalable algorithms for kernel-based surrogates in prediction and optimization

Thursday, November 2, 2017

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
Mark Tuckerman (New York University)
Exploration and learning of energy and free energy landscapes
10:00-10:15
Break
10:15-10:55
Steve Brunton (University of Washington)
Data-driven characterization and control of complex systems
11:15-11:30
Break
11:30-12:10
Olexandr Isayev (University of North Carolina)
Towards Universal ML Potential for Organic Molecules

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Gus Hart (Brigham Young University)
Extending the SOAP descriptor to make alloy GAP potentials
15:30-16:00
Break
16:00-16:40
Gareth Conduit (University of Cambridge)
Who needs atoms to design materials?

Friday, November 3, 2017

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
Kurt Kremer (Max Planck Institute for Polymer Research)
Open Systems Simulations of Macromolecular Solutes through Adaptive Resolutions Simulations (AdResS)
10:00-10:15
Break
10:15-10:55
Cecilia Clementi (Freie Universität Berlin)
Incorporating Experimental Data in Long Timescales Macromolecular Simulations
11:15-11:30
Break
11:30-12:10
Thomas Miller (California Institute of Technology)
Development of a coarse-grained model for co-translational membrane protein folding

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Richard Hennig (University of Florida)
Machine-learning of crystal structure energy landscapes
15:30-16:00
Break
16:00-16:40
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