Machine Learning for Many-Particle Systems - IPAM

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

08:00-08:50
Check-In/Light Breakfast (Hosted by IPAM)
08:50-09:00
Welcome and Opening Remarks
09:00-09:40
Klaus-Robert Müller (Technische Universität Berlin)
Machine Learning Representation for Materials
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
11:15-11:30
Break
11:30-12:10
Michele Ceriotti (MLPRC2)
Finding patterns and drawing maps in the configuration space of materials and molecules

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:40
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Big Data of Materials Science -- Critical Role of the Descriptor(*)
14:00-14:40
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft)
Big Data of Materials Science -- Critical Role of the Descriptor(*)
15:00-15:15
Break
15:15-15:55
Joachim Buhmann (ETH Zürich)
Information theory of algorithms
16:15-16:30
Break
16:30-17:10
Kieron Burke (University of California, Irvine (UCI))
Finding density functionals with machine learning
17:30-19:00
Poster Session & Reception (Hosted by IPAM)

Tuesday, February 24, 2015

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
Alexandre Tkatchenko (University of Luxembourg)
Many Particles, Collective Variables, and Machine Learning
10:00-10:15
Break
10:15-10:55
Alán Aspuru-Guzik (University of Toronto)
Machine learning applied to organic materials discovery
11:15-11:30
Break
11:30-12:10
Veronique Van Speybroeck (Ghent University)
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials

Afternoon Session

12:30-13:45
Lunch (on your own)
13:45-14:25
Gus Hart (Brigham Young University)
High-throughput Data and New representations for Models and Machine Learning
14:45-15:25
Peter Minary (University of Oxford)
Simulation of biomolecules: a hierarchical approach
15:45-16:15
Break
16:15-16:55
Cecilia Clementi (Freie Universität Berlin)
Multiscale characterization of macromolecular dynamics
17:15-17:55
Sameer Varma (University of South Florida)
Allosteric regulation of Paramyxovirus Entry into Host Cells: Machine learning to the rescue

Wednesday, February 25, 2015

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
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 (University of Basel)
Machine Learning Models in Chemical Space
11:15-11:30
Break
11:30-12:10
Johannes Hachmann (SUNY Buffalo)
Molecular properties from Big Data

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:40
Stéphane Mallat (École Normale Supérieure)
Quantum Chemistry Energy Regression with Deep Scattering Networks
15:00-15:15
Break
15:15-15:55
Matthias Rupp (MLPRC2)
Properties of Atoms in Molecules via Machine Learning
16:15-16:30
Break
16:30-17:10
Aidan Thompson (Sandia National Laboratories)
Atomistic Materials Simulation Using Quantum-Accurate Interatomic Potentials

Thursday, February 26, 2015

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
Michael Stein (University of Chicago)
Theory and Computation for Gaussian Processes
10:00-10:15
Break
10:15-10:55
Risi Kondor (University of Chicago)
Multiresolution Matrix Factorization
11:15-11:30
Break
11:30-12:10
Francesco Paesani (University of California, San Diego (UCSD))
Many-Body Molecular Dynamics for Chemically Accurate Simulations from the Gas to the Condensed Phase

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:40
Jonathan Weare (New York University)
Stratification of Markov processes for rare event simulation
15:00-15:15
Break
15:15-03:55
Danny Neuhauser (University of California, Los Angeles (UCLA))
Stochastic Quantum Chemisty for Giant Systems
16:15-16:30
Break
16:30-17:10
Gitta Kutyniok (Ludwig-Maximilians-Universität München)
Applied Harmonic Analysis meets Compressed Sensing

Friday, February 27, 2015

Morning Session

08:00-09:00
Continental Breakfast
09:00-09:40
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
George Booth (King's College London)
Stochastic wavefunction compression: Tensor decomposition, Spectra, excited states and more...

Afternoon Session

12:30-14:00
Lunch (on your own)
14:00-14:40
Robert DiStasio (Cornell University)
Designer Spin Systems via Inverse Statistical Mechanics
15:00-15:15
Break
15:15-15:55
Koji Tsuda (University of Tokyo)
Bayesian optimization in materials informatics
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