Navigating Chemical Compound Space for Materials and Bio Design: Tutorials

March 15 - 18, 2011

Schedule


Tuesday, March 15, 2011

9:00 - 10:00
Anatole von Lilienfeld (Argonne National Laboratory)

Introduction
PDF Presentation

10:30 - 12:00
Cynthia Phillips (Sandia National Laboratories)

Introduction to Optimization
PDF Presentation

2:00 - 3:30
Kieron Burke (University of California, Irvine (UCI))

ABC of DFT
PDF Presentation

4:00 - 4:45
Jeff Hammond (Argonne National Laboratory)

High Performance Computing I
PDF Presentation


Wednesday, March 16, 2011

9:00 - 10:15
Pierre Baldi (University of California, Irvine (UCI))

Machine Learning I

10:45 - 12:00
Kendall Houk (University of California, Los Angeles (UCLA))

DFT and Electronic Structure II
Presentation (PowerPoint File)

2:00 - 3:15
Brian Adams (Sandia National Laboratories)

Simulation-based Optimization Tutorial
PDF Presentation

3:45 - 5:00
Tudor Oprea (University of New Mexico)

QSPR I
PDF Presentation


Thursday, March 17, 2011

9:00 - 10:15
Kieron Burke (University of California, Irvine (UCI))

ABC of TDDFT
Presentation (PowerPoint File)

10:45 - 12:00
Tudor Oprea (University of New Mexico)

QSPR II
PDF Presentation

1:30 - 2:15
Jeff Hammond (Argonne National Laboratory)

High Performance Computing II
PDF Presentation

2:15 - 2:45 Break

Afternoon Session

Evening Session

2:45 - 3:45
Klaus-Robert Müller (Technische Universität Berlin)

Machine Learning II
PDF Presentation

4:15 - 5:30

Friday, March 18, 2011

9:00 - 10:15
Cynthia Phillips (Sandia National Laboratories)

Mathematical programming and combinatorial heuristics
PDF Presentation

10:45 - 12:00
Saivenkataraman Jayaraman (Sandia National Laboratories)

Alchemical changes within molecular dynamics
PDF Presentation

2:00 - 3:15
3:45 - 4:15
Matthias Rupp (Technische Universität Berlin)

Machine Learning III
PDF Presentation

4:30 - 5:15
Denis Andrienko (Max Planck Institute for Polymer Research)

Hot Topics in Materials Design
PDF Presentation