Wednesday, September 10th 2014
Title: Graph kernels in Chemoinformatics.
Chemoinformatics is the use of computer and informational techniques applied to a range of problems in the field of chemistry (Wikipedia). This broad subject includes various topics such as the drawing of molecules or the creation of databases of molecules accessible through web search engines. In this talk we will explore a much more restricted field devoted to the prediction of molecule's properties through machine learning techniques. One of the main principle of chemoinformatics states that "two similar molecules should have similar properties". The methods presented in this talk will thus be based on the design of similarity measures between molecules. Such similarity measures are encoded by graph kernels based on two important properties of molecules: 1) The types of their atoms and the type of bounds between these atoms and 2) the different cycles of molecules and their adjacency relationships. The use of graph kernels allows to combine graph similarity measures with usual machine learning methods. We will present some experiments and conclude this talk on some extensions of this work to other fields.
Colloquium coordinators are Prof.dr. M. Aiello (e-mail :
Prof.dr. M. Biehl (e-mail:
This year, the University of Groningen has submitted four research projects to compete for the national Klokhuis Science Prize. The aim of this prize is to introduce a young and wide audience to academic research. The winning project will be...
Het project WIJS, het initiatief dat de Gemeente Groningen en de Hanzehogeschool in 2014 startten, is uitgebreid met vier partners: WIJ-Groningen, de Rijksuniversiteit Groningen, Alfa-college en Noorderpoort. Vandaag wordt de komst van de vier...
Non-executive directors (hereafter: directors) have to take a critical stance towards the top managers they supervise. This has been the dominant perspective among researchers and the media after the financial crisis of 2008 and recent major...