Workshop I: Machine Learning Meets Many-Particle Problems - IPAM

Workshop I: Machine Learning Meets Many-Particle Problems

Part of the Long Program Understanding Many-Particle Systems with Machine Learning
September 26 - 30, 2016

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, September 26, 2016

Morning Session

08:00-08:55
Check-In/Light Breakfast (Hosted by IPAM)
08:55-09:00
Welcome and Opening Remarks
09:00-09:50
Rampi Ramprasad (University of Connecticut)
Machine Learning in Materials Science: Recent Progress and Critical Next Steps
10:00-10:15
Break
10:15-11:05
Sameer Varma (University of South Florida)
Discerning protein activity regulation mechanism using “inverse” machine learning
11:15-11:30
Break
11:30-12:20
Yousung Jung (Korea Advanced Institute of Science and Technology (KAIST))
Machine learning approaches to the configuration energies and chemisorption models in solids

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Klaus-Robert Müller (Technische Universität Berlin)
Machine Learning meets Quantum Chemistry
15:30-16:00
Break
16:00-16:50
Chris Wolverton (Northwestern University)
Using Machine-Learning to Create Predictive Material Property Models
17:00-18:30
Poster Session & Reception (Hosted by IPAM)

Tuesday, September 27, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
Michele Ceriotti (MLPRC2)
Using machine learning to map the structure and predict the properties of materials and molecules
10:00-10:15
Break
10:15-11:05
Anatole von Lilienfeld (University of Basel)
Quantum Mechanics, Chemical Space, and Machine Learning
11:15-11:30
Break
11:30-12:20
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Learning descriptors from materials-science (big) data

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Marco Cuturi (Kyoto University)
Comparing Metric Spaces (and Molecules) with the Gromov-Wasserstein Metric
15:30-16:00
Break
16:00-16:50
Volker Roth (Universität Basel)
Archetype analysis: a framework for selecting representative objects

Wednesday, September 28, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
José Miguel Hernández-Lobato (University of Cambridge)
Bayesian Optimization for Accelerated Exploration of Chemical Space
10:00-10:15
Break
10:15-11:05
Reinhard Maurer (University of Vienna)
Collective curvilinear coordinates in materials structure search and beyond
11:15-11:30
Break
11:30-12:20
Alejandro Rodriguez (Princeton University)
Fluctuation electromagnetic interactions and energy exchange in structured media

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Stefan Tautz (Forschungszentrum Jülich)
Perspectives of Molecular Manipulation and Fabrication
15:30-16:00
Break
16:00-16:50
Le Song (Georgia Institute of Technology)
Discriminative Embedding of Molecular Structures for Property Prediction

Thursday, September 29, 2016

Morning Session

08:15-09:00
Check-In/Breakfast (Hosted by IPAM)
09:00-09:50
Christian Wagner (Forschungszentrum Jülich)
Controlled mechanical manipulation of molecules
10:00-10:15
Break
10:15-11:05
Robert DiStasio (Cornell University)
The Dipole Polarizability of a Condensed-Phase Water Molecule
11:15-11:30
Break
11:30-12:20
Isao Tanaka (Kyoto University)
Real and virtual screening for materials discovery through first principles calculations

Afternoon Session

12:30-14:30
Lunch (on your own)
14:30-15:20
Matthias Rupp (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
New dataset, validation experiments, and representation for interpolation across chemical compound space
15:30-16:00
Break
16:00-16:50
Panel Discussion ()
Title not available
Printable Version