Data analysis, chemoinformatics & mathematical chemistry

We have developed some mathematical methods for data analysis, of application in classification, estimation of substances' properties, assessment of algorithms' performance and characteriation of (hyper)networks. Some of them are based on discrete structures such as partially ordered sets, others derived from other data analysis techniques such as hierarchical cluster analysis or formal concept analysis or more geometrical ones as curvatures for discrete structures such as graphs and hypergraphs.

So far this research has been conducted mainly by scientists at the Max Planck Institute for Mathematics in the Sciences, but we are open to further collaboration with scientists and scholars of other institutions. There are also several research projects available for MSc and PhD students, as well as for postdocs.

Questions related to this research topic can be addressed to Guillermo Restrepo at or