Navigating Chemical Compound Space for Materials and Bio Design: Tutorials

Part of the Long Program Navigating Chemical Compound Space for Materials and Bio Design
March 15 - 18, 2011

Schedule

All times in this Schedule are Pacific Time (PT)

Tuesday, March 15, 2011

Morning Session
8:00 - 8:45 Check-In/Breakfast (Hosted by IPAM)
8:45 - 9:00 Welcome and Opening Remarks
9:00 - 10:00
Anatole von Lilienfeld (Argonne National Laboratory)

Introduction
PDF Presentation
10:00 - 10:30 Break
10:30 - 12:00
Cynthia Phillips (Sandia National Laboratories)

Introduction to Optimization
PDF Presentation
12:00 - 12:30 IPAM Core Orientation
12:30 - 2:00 Lunch (on your own)

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

ABC of DFT
PDF Presentation
3:30 - 4:00 Break
4:00 - 4:45
Jeff Hammond (Argonne National Laboratory)

High Performance Computing I
PDF Presentation

Wednesday, March 16, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 10:15
Pierre Baldi (University of California, Irvine (UCI))

Machine Learning I

10:15 - 10:45 Break
10:45 - 12:00
Kendall Houk (University of California, Los Angeles (UCLA))

DFT and Electronic Structure II
Presentation (PowerPoint File)
12:00 - 2:00 Lunch (on your own)

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

Simulation-based Optimization Tutorial
PDF Presentation
3:15 - 3:45 Break
3:45 - 5:00
Tudor Oprea (University of New Mexico)

QSPR I
PDF Presentation

Thursday, March 17, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 10:15
Kieron Burke (University of California, Irvine (UCI))

ABC of TDDFT
Presentation (PowerPoint File)
10:15 - 10:45 Break
10:45 - 12:00
Tudor Oprea (University of New Mexico)

QSPR II
PDF Presentation
12:00 - 1:30 Lunch (on your own)

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

High Performance Computing II
PDF Presentation
2:15 - 2:45 Break
2:45 - 3:45
Klaus-Robert Müller (Technische Universität Berlin)

Machine Learning II
PDF Presentation
3:45 - 4:15 Break
4:15 - 5:30

Friday, March 18, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 10:15
Cynthia Phillips (Sandia National Laboratories)

Mathematical programming and combinatorial heuristics
PDF Presentation
10:15 - 10:45 Break
10:45 - 12:00
Saivenkataraman Jayaraman (Sandia National Laboratories)

Alchemical changes within molecular dynamics
PDF Presentation
12:00 - 2:00 Lunch (on your own)

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

Machine Learning III
PDF Presentation
4:15 - 4:30 Break
4:30 - 5:15
Denis Andrienko (Max Planck Institute for Polymer Research)

Hot Topics in Materials Design
PDF Presentation