Workshop I: Optimization and Optimal Control for Complex Energy and Property Landscapes - IPAM

Workshop I: Optimization and Optimal Control for Complex Energy and Property Landscapes

Part of the Long Program Complex High-Dimensional Energy Landscapes
October 2 - 6, 2017

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, October 2, 2017

Morning Session

08:00-08:50
Check-In/Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-09:40
Richard Hennig (University of Florida)
Optimization and Search of Energy Landscapes by Evolutionary Algorithms and Data Mining
10:00-10:15
Break
10:15-10:55
Luis Nunes Vicente (University of Coimbra)
A multistart multisplit direct search methodology for global optimization
11:15-11:30
Break
11:30-12:10
Ying Wai Li (Oak Ridge National Laboratory)
Scalable and efficient multicanonical algorithms for first-principles based Monte Carlo simulations

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Alexey Kolmogorov (Binghamton University (SUNY))
Systematic development of neural network-based interatomic models for structure prediction
15:30-16:00
Break
16:00-16:40
Lightning Poster Presentations ()
17:00-18:30
Poster Session & Reception ()

Tuesday, October 3, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
David Wales (University of Cambridge)
Energy Landscapes: Structure, Dynamics, and Thermodynamics
10:00-10:15
Break
10:15-10:55
Patrick Avery (SUNY Buffalo)
Improving Atomistic Crystal Structure Prediction Searches through Symmetric Initialization
11:15-11:30
Break
11:30-12:10
Logan Ward (University of Chicago)
Machine learning and global optimization for materials discovery

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Maosheng Miao (California State University, Northridge (CSU Northridge))
Automatic search versus chemical rules in materials structure study
15:30-16:00
Break
16:00-16:40
Rong Ge (Duke University)
How to Escape Saddle Points Efficiently?

Wednesday, October 4, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Ichiro Takeuchi (University of Maryland)
High-throughput experimentation and machine learning for materials discovery
10:00-10:15
Break
10:15-10:55
Atsuto Seko (Kyoto University)
Applications of machine learning to materials data
11:15-11:30
Break
11:30-12:10
Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
A meta-machine-learning method for identifying effective descriptors of materials properties

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Bjork Hammer (Aarhus University)
Local energy decomposition via machine learning
15:30-16:00
Break
16:00-16:40
Yannis Kevrekidis (Johns Hopkins University)
An Equal Space for Complex Data with Unknown Internal Order: Observability, Gauge Invariance and Manifold Learning

Thursday, October 5, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Christof Schuette (Freie Universität Berlin)
An Optimal Control Approach to Efficient Estimation of Rare Event Statistics
10:00-10:15
Break
10:15-10:55
Noa Marom (Carnegie Mellon University)
Structure Prediction of Molecular Crystals with GAtor and Genarris
11:15-11:30
Break
11:30-12:10
Anastassia Alexandrova (University of California, Los Angeles (UCLA))
Ensemble representation of surface-mounted cluster catalysts

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:10
Karsten Reuter (Technical University Munich (TUM))
Exploring discrete and continuous landscapes
15:30-16:00
Break
16:00-17:00
Discussion

Friday, October 6, 2017

Morning Session

08:00-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:40
Geoffrey Hutchison (University of Pittsburgh)
Exploring the Small Molecule Conformer Problem
10:00-10:20
Break
10:20-11:00
Patrick Rinke (Aalto University)
Human vs Machine: deciphering the structure of organic-inorganic interfaces
11:20-11:35
Break
11:35-12:15
Oliver Hofmann (Technische Universität Graz)
Surface Adsorbate Polymorph Prediction With Little Effort

Afternoon Session

12:35-14:30
Lunch (on your own)
14:30-15:10
Nick Sahinidis (Carnegie-Mellon University)
ALAMO: Machine learning from data and first principles
15:30-16:00
Break
16:00-16:40
Stephen Wright (University of Wisconsin-Madison)
Algorithmic Tools for Smooth Nonconvex Optimization
17:00-17:00
Conclusion
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