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 (Sandia National Laboratories)
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 (Du Pont Merck Pharmaceutical Company)
Tamar Seideman (Northwestern University)
Mark Tuckerman (New York University, Chemistry and Courant Institute)

Activities

Orientation Day at May's Landing (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 (by invitation only). 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

Application

An application form is available at:

https://www.ipam.ucla.edu/elements/choose.aspx?pc=ccs2011

This application is for people requesting financial support to attend and participate for extended periods up to the entire length of the program (March 14 - June 17, 2011). Applications for individual workshops are separate and will be posted on individual workshop home pages when available. We urge you to apply as early as possible. Applications will be accepted through December 14, 2010 but decisions will be made starting in July. Successful applicants will be notified as soon as funding decisions are made. Letters of reference may be sent to the address or email address below.

We have funding especially to support the attendance of recent PhD's, graduate students, and researchers in the early stages of their career; however, mathematicians and scientists at all levels who are interested in this area are encouraged to apply for funding. Encouraging the careers of women and minority mathematicians and scientists is an important component of IPAM's mission and we welcome their applications.

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/