Computers in Scientific Discovery 5 - Programme

The conference will run as a single stream of lectures and discussion sessions.
Sessions (single session) will run from 9 am on Tuesday 20th July, and the final session will end at 12.30 pm, on Friday 23rd July.

The conference desk will be open from 3 pm on Monday 19th July in the foyer of the Chemistry Building.

Keynote Speakers

• Michel Deza: 4- and 6-regular analogs of fullerenes
• Ernesto Estrada: A Graph Theoretic Approach to Atomic Displacements in Fullerenes
• Val Gillet: Generation of pharmacophore hypotheses using multiobjective optimisation
• Jack Graver: Fullerene Features Great and Small
• Stefan Grünewald: Swinging from Tree to Tree: Rearrangement Operations and their Metrics
• Klavdija Kutnar: Structural Properties of Fullerenes
• Sonja Nikolić: The Story of Zagreb Indices
• Patric Östergård: Switching Combinatorial Objects
  
• Tomaž Pisanski: HOMO-LUMO Maps and Golden Graphs
• Peter Willett: Similarity methods for ligand-based virtual screening

Schedule

The latest schedule of the talks is available here (last update: 07/07/2010).

Book of abstracts

A booklet of abstracts is available here.

Contributed talks

Chemistry and Chemoinformatics

• Matteo Baldoni: Clar Sextet Theory for low-dimensional carbon nanostructures: an efficient approach based on chemical criteria
• Ryan Bissell-Siders: Mining patterns and subgraphs as potential toxicophores, to predict contextual ecotoxicity
• Matthias Ernzerhof: Conjugated molecules described in terms of the Dirac equation
• Patrick Fowler: A new twist to the theory of conduction
• Christina Graves: Ambiguous Fullerene Patches
• Elizabeth Hartung: Face Independence Numbers of Fullerenes
• Istvan Laszlo: An algorithm for determining the most stable vacancy clusters in diamond lattice
• Erwin Lijnen: Moiré patterns in double layer graphenic systems
• Anthony Meijer: Accelerated DVR methods for use in chemical physics
• Barry Pickup: Density functional theory of many-particle systems

Bioinformatics

• Arnout Ceulemans: The helical structure of xylose-DNA
• Aleksandar Ilić: Distributed search engine Wowd

Conjecture-making

• Gunnar Brinkmann: Computational results on the α-deficit
• Hadrien Mélot: House of Graphs: what are interesting graphs?
• Marko Milošević: The new version of newGRAPH

Structure Enumeration

• Simon Cox: The minimal perimeter for N deformable bubbles of equal area
• Simon Crevals A Communication Network for the GPS III system
• Jan Goedgebeur: Fast Generation of Cubic Graphs
• Josef Lauri: Coset Graphs for LDPC Codes
• Aleksander Malnič: Crosscovers
• Tibor Tarnai: Weavings of the cube and other polyhedra
• Nico Van Cleemput: Generation of generalized classes of cubic graphs

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