Navigating Chemical Compound Space for Materials and Bio Design

March 14 - June 17, 2011

Organizing Committee | Activities | Scientific Overview

Participation | Application | Contact Us

Organizing Committee

Anatole von Lilienfeld, Chair (Argonne National Laboratory)
Jean-Loup Faulon (Université d'Évry-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)

Activities

Orientation Day (by invitation only). March 14, 2011.
Navigating Chemical Compound Space for Materials and Bio Design: Tutorials. March 15 - 18, 2011.
Workshop I: Design of Drugs and Chemicals that Influence Biology. April 4 - 8, 2011.
Workshop II: Optimization, Search and Graph-Theoretical Algorithms for Chemical Compound Space. April 11 - 15, 2011.
Workshop III: Materials Design in Chemical Compound Space. May 2 - 6, 2011.
Workshop IV: Physical Frameworks for Sampling Chemical Compound Space. May 16 - 20, 2011.
Culminating Workshop at Lake Arrowhead. June 12 - 17, 2011.

There will be an active program of research activities, seminars and workshops throughout the March 14 - June 17, 2011 period and core participants will be in residence at IPAM continuously for these fourteen weeks. The program will open with tutorials, and will be punctuated by four major workshops and a culminating workshop at UCLA's Lake Arrowhead Conference Center. Several distinguished senior researchers will be in residence for the entire period. Between the workshops there will be a program of activities involving the long-term and short-term participants, as well as visitors.

Scientific Overview

Chemical compound space (CCS) is the combinatorial set which encompasses all chemical compounds. It can be viewed as the high dimensional space spanned by all the possible stoichiometries and configurations of electrons and atomic nuclei which form molecular or condensed matter. Due to the combinatorial nature of CCS, systematic screening for interesting properties or even simple enumeration is beyond any computational capacity. But CCS provides a natural framework in which to construct rigorous mathematical tools for the development of direct and inverse quantitative structure-property relationships, which can be applied to challenges in Materials and Bio design. Diverse scientific areas are involved, which benefit from historically grown experimental insights as well as advances made in theoretical and computational sciences. They include statistical mechanics, liquid and solid state physics, quantum chemistry, graph theory, molecular physics, condensed matter physics, optimization algorithms, data mining, statistical analysis, and others.

Participation

This long program will bring together senior as well as junior researchers of diverse scientific communities, which are involved in addressing the question of how to best navigate CCS, such that they can discuss current bottlenecks with each other and, in particular, with the applied mathematics community. It is expected lead to fruitful collaborations where all participants benefit largely from mathematical insights on their specific optimization and design problems.

Full and partial support for long-term participants is available. We are especially interested in applicants who intend to participate int he entire program, but will consider applications for shorter periods. Funding is available to participants at all academic levels, though recent PhD's, graduate students, and researchers in the early stages of their careers are especially encouraged to apply.

Encouraging the careers of women and minority mathematicians and scientists is an important component of IPAM's mission and we welcome their applications.

Confirmed Participants

Anastassia Alexandrova, University of California, Los Angeles (UCLA)
Chris Anderson, University of California, Los Angeles (UCLA)
Denis Andrienko, Max Planck Institute for Polymer Research
Pierre Baldi , University of California, Irvine (UCI)
Bjoern Baumeier, Max Planck Institute for Polymer Research
David Beratan, Duke University
Arthur Bialon, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
Volker Blum, Fritz-Haber-Institut der Max-Planck-Gesellschaft
Kieron Burke, University of California, Irvine (UCI)
Attila Cangi, University of California, Irvine (UCI)
Paolo Carloni, International School for Advanced Studies (SISSA/ISAS)
Ming Chen, New York University
Cecilia Clementi, Rice University
Michel Cuendet, New York University
Nikolay Dokholyan, University of North Carolina
Jean-Loup Faulon, Université d'Évry-Val d'Essonne
Kristen Fichthorn, Pennsylvania State University
Colin Glass, High Performance Computing Center Stuttgart (HLRS)
Katja Hansen, Technische Universität Berlin
Ayorinde Hassan, Jackson State University
Graeme Henkelman, University of Texas at Austin
Kendall Houk, University of California, Los Angeles (UCLA)
Saivenkataraman Jayaraman, Sandia National Laboratories
Steven Jerome, University of California, Los Angeles (UCLA)
Gonzalo Jimenez Oses, University of California, Los Angeles (UCLA)
Yuval Kluger, Yale University
Bradley Lambeth, Rice University
Paul Ledbetter, Rice University
Wei Liu, Fritz-Haber-Institut der Max-Planck-Gesellschaft
Zhenfei Liu, University of California, Irvine (UCI)
Klaus Mueller, Technische Universität Berlin
Tudor Oprea, University of New Mexico
Silvia Osuna, University of California, Los Angeles (UCLA)
Joseph Papac, University of California, Los Angeles (UCLA)
Fabio Parisi, Yale University
Julio Peironcely, Leiden University
Alejandro Perez Paz, New York University
Tri Pham, University of Virginia
Zachary Pozun, University of Texas at Austin
Aurora Pribram-Jones, University of California, Irvine (UCI)
Berend Rinderspacher, Army Research Laboratory
Jutta Rogal, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
Mary Rohrdanz, Rice University
Marco Rozgic, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
Matthias Rupp, Technische Universität Berlin
Jeffery Saven, University of Pennsylvania
Thomas Schablitzki, Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
Joshua Shapiro, University of California, Los Angeles (UCLA)
Daniel Sheppard, Los Alamos National Laboratory
John Snyder, University of California, Irvine (UCI)
Tamon Stephen, Simon Fraser University
Francesco Strino, Yale University
Alexandre Tkatchenko, Fritz-Haber-Institut der Max-Planck-Gesellschaft
Mark Tuckerman, New York University
Sameer Varma, University of South Florida
Anatole von Lilienfeld, Argonne National Laboratory
Lucas Wagner, University of California, Irvine (UCI)
Jean-Paul Watson, Sandia National Laboratories
Zenghui Yang, University of California, Irvine (UCI)
Ning Yin, Beijing (Peking) University
Sidney Yip, Massachusetts Institute of Technology
Guoxu Zhang, Fritz-Haber-Institut der Max-Planck-Gesellschaft

Contact Us:

Institute for Pure and Applied Mathematics (IPAM)
Attn: CCS2011
460 Portola Plaza
Los Angeles CA 90095-7121
Phone: 310 825-4755
Fax: 310 825-4756
Email:
Website: http://www.ipam.ucla.edu/programs/ccs2011/