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Navigating Chemical Compound Space for Materials and Bio Design

Workshop II: Optimization, Search and Graph-Theoretical Algorithms for Chemical Compound Space

April 11 - 15, 2011

Organizing Committee | Scientific Overview

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Organizing Committee

Jean-Loup Faulon (Université d'Évry-Val d'Essonne)
William Hart (Sandia National Laboratories)
Peter Jones (Yale University)
Mauro Maggioni (Duke University, Mathematics and Computer Science)
Cynthia Phillips (Sandia National Laboratories)
Jean-Louis Reymond (Universität Bern, Chemistry and Biochemistry)
Cenk Sahinalp (Simon Fraser University)
Mark Tuckerman (New York University, Chemistry and Courant Institute)
Jean-Paul Watson (Sandia National Laboratories, Discrete Math and Complex Systems)

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Scientific Overview

This workshop focuses on the computational science aspects when navigating, exploring, or optimizing object functions in discrete Chemical Compound Space (CCS). Mathematical aspects of CCS deal with topics such as (i) isomerism and the development of topological descriptors or indices which find application in quantitative structure-property relationships, (ii) group theory, which finds applications in stereochemistry, quantum mechanics, and crystallography, and (iii) classification and characterization of subsets of CCS. Analysis and exploration of CCS requires computational science technologies like data-mining, organization analysis, optimization, and classification. Applying these techniques requires the development of mathematical formulations that can be effectively analyzed with practical computational techniques. For example, the computational cost of evaluating properties of a compound can depend strongly on the combination of compositional variables that define the compound. Similarly, some CCS analysis problems can be approximated with continuous optimization formulations, which allows for fast analysis. Finally, parallel computing techniques will likely be needed to developing practical computational strategies for combining large-scale calculations of ensembles of compounds with iterative optimization algorithms. This workshop will bring together experts in the fields of mathematical chemistry, biology, physics, materials sciences, and computational science, to report on recent research efforts that impact CCS analysis.

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Confirmed Speakers

Tatsuya Akutsu (Kyoto University)
Rolf Backofen (Albert-Ludwigs-Universität Freiburg)
Pierre Baldi (University of California, Irvine (UCI))
Danail Bonchev (Virginia Commonwealth University)
Kyle Camarda (University of Kansas)
Artem Cherkasov (University of British Columbia)
Jean-Loup Faulon (Université d'Évry-Val d'Essonne)
William Hart (Sandia National Laboratories)
Farhad Hormozdiari (University of Washington)
John Irwin (University of California, San Francisco (UCSF))
Mauro Maggioni (Duke University)
Shawn Martin (Sandia National Laboratories)
Mike McKerns (California Institute of Technology)
Markus Meringer (Deutsche Forschungsanstalt für Luft- und Raumfahrt eV (DLR))
Klaus Mueller (Technische Universität Berlin)
Jean-Louis Reymond (Universität Bern)
Berend Rinderspacher (Army Research Laboratory)
Jack Snoeyink (University of North Carolina)
Tamon Stephen (Simon Fraser University)
Mark Tuckerman (New York University)
Venkat Venkatasubramanian (Purdue University)
David Wales (University of Cambridge)
Wei Wang (University of North Carolina)

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Contact Us:

Institute for Pure and Applied Mathematics (IPAM)
Attn: CCSWS2
460 Portola Plaza
Los Angeles CA 90095-7121
Phone: 310 825-4755
Fax: 310 825-4756
Email: ipam@ucla.edu
Website: http://www.ipam.ucla.edu/programs/ccsws2/

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