Machine Learning for Many-Particle Systems

February 23 - 27, 2015

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, February 23, 2015

Morning Session
8:00 - 8:50 Check-In/Breakfast (Hosted by IPAM)
8:50 - 9:00 Welcome and Opening Remarks
9:00 - 9:40
Klaus-Robert Müller (Technische Universität Berlin)

Machine Learning Representation for Materials
PDF Presentation

 
10:00 - 10:15 Break
10:15 - 10:55
Gabor Csányi (University of Cambridge)

Machine learning the Born-Oppenheimer potential energy surface: from materials to molecules
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:10
Michele Ceriotti (École Polytechnique Fédérale de Lausanne (EPFL))

Finding patterns and drawing maps in the configuration space of materials and molecules
PDF Presentation

 
12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:40
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Big Data of Materials Science -- Critical Role of the Descriptor(*)
PDF Presentation

 
3:00 - 3:15 Break
3:15 - 3:55
Joachim Buhmann (ETH Zürich)

Information theory of algorithms
PDF Presentation

 
4:15 - 4:30 Break
4:30 - 5:10
Kieron Burke (University of California, Irvine (UCI))

Finding density functionals with machine learning
PDF Presentation

 
5:30 - 7:00 Poster Session & Reception (Hosted by IPAM)

Tuesday, February 24, 2015

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:40
Alexandre Tkatchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft)

Many Particles, Collective Variables, and Machine Learning
PDF Presentation

 
10:00 - 10:15 Break
10:15 - 10:55
Alán Aspuru-Guzik (Harvard University)

Machine learning applied to organic materials discovery

11:15 - 11:30 Break
11:30 - 12:10
12:30 - 1:45 Lunch (on your own)

Afternoon Session
1:45 - 2:25
2:45 - 3:25
 
3:45 - 4:15 Break
4:15 - 4:55
5:15 - 5:55

Wednesday, February 25, 2015

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:40
Krishna Rajan (Iowa State University)

Exploring the Topology of Data in Materials Science

 
10:00 - 10:15 Break
10:15 - 10:55
Anatole von Lilienfeld (Argonne National Laboratory)

Machine Learning Models in Chemical Space

 
11:15 - 11:30 Break
11:30 - 12:10
Johannes Hachmann (SUNY Buffalo)

Molecular properties from Big Data

12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:40
Stéphane Mallat (École Normale Supérieure)

Quantum Chemistry Energy Regression with Deep Scattering Networks
PDF Presentation

 
3:00 - 3:15 Break
3:15 - 3:55
4:15 - 4:30 Break
4:30 - 5:10

Thursday, February 26, 2015

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:40
Michael Stein (University of Chicago)

Theory and Computation for Gaussian Processes
PDF Presentation

 
10:00 - 10:15 Break
10:15 - 10:55
Risi Kondor (University of Chicago)

Multiresolution Matrix Factorization
PDF Presentation

 
11:15 - 11:30 Break
11:30 - 12:10
12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:40
3:00 - 3:15 Break
3:15 - 3:55
Danny Neuhauser (University of California, Los Angeles (UCLA))

Stochastic Quantum Chemisty for Giant Systems
PDF Presentation

 
4:15 - 4:30 Break
4:30 - 5:10
Gitta Kutyniok (Technische Universität Berlin)

Applied Harmonic Analysis meets Compressed Sensing

 

Friday, February 27, 2015

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:40
Paul Ayers (McMaster University)

Learning Acid/Base Strength

 
10:00 - 10:15 Break
10:15 - 10:55
Pierre Baldi (University of California, Irvine (UCI))

Deep Learning for Many-Particle Systems

 
11:15 - 11:30 Break
11:30 - 12:10
12:30 - 2:00 Lunch (on your own)

Afternoon Session
2:00 - 2:40
Robert DiStasio (Princeton University)

Designer Spin Systems via Inverse Statistical Mechanics
PDF Presentation

 
3:00 - 3:15 Break
3:15 - 3:55
Koji Tsuda (University of Tokyo)

Bayesian optimization in materials informatics