New Algorithms for Graphs and Small Molecules:

Exploiting Local Structural Graph Neighborhoods and Target Label Dependencies

In the talk, I will present recently developed algorithms for predicting properties of graphs and small molecules: In the first part of the talk, I will present several methods exploiting local structural graph (similarity) neighborhoods: local models based on structural graph clusters, locally weighted learning, and the structural cluster kernel. In the second part, I will discuss methods that exploit label dependencies to improve the prediction of a large number of target labels, where the labels can be just binary (multi-label classification) or can again have a feature vector attached. The methods make use of Boolean matrix factorization and can be used to predict the effect of small molecules on biological systems.