Navigating Chemical Compound Space for Materials and Bio Design: Tutorials

March 15 - 18, 2011


The long program opens with four days of tutorials that will provide an introduction to major themes of the entire program and the four workshops. The goal is to build a foundation for the participants of this program who have diverse scientific backgrounds. Topics that will be discussed during the tutorials include

  • Electronic structure methods and quantum chemistry
  • Algorithms to search configuration space
  • Statistical physics based methods
  • Rational drug design
  • Quantitative structure-activity relationships (QSPR)
  • Combinatorial optimization
  • Machine learning
  • Graph theory
  • High performance computing

Organizing Committee

Jean-Loup Faulon (Universit√© d'√Čvry-Val d'Essonne)
William Hart (Sandia National Laboratories)
Kendall Houk (University of California, Los Angeles (UCLA))
Peter Jones (Yale University, Mathematics)
Steven Lustig (DuPont Central Research and Development)
Tamar Seideman (Northwestern University)
Mark Tuckerman (New York University, Chemistry and Courant Institute)
Anatole von Lilienfeld (Argonne National Laboratory)