PASCAL - Pattern Analysis, Statistical Modelling and Computational Learning

Multi-Task Drug Bioactivity Classification with Graph Labeling Ensembles
Hongyu Su and Juho Rousu
In: 6th International Conference on Pattern Recognition in Bioinformatics, 2-4 Nov 2011, Delft, The Netherlands.


We present a new method for drug bioactivity classification based on learning an ensemble of multi-task classifiers. As the base classifiers of the ensemble we use Max-Margin Conditional Random Field (MMCRF) models, which have previously obtained the state-of-the-art accuracy in this problem. MMCRF relies on a graph structure coupling the set of tasks together, and thus turns the multi-task learning problem into a graph labeling problem. In our ensemble method the graphs of the base classifiers are random, constructed by random pairing or random spanning tree extraction over the set of tasks. We compare the ensemble approaches on datasets containing the cancer inhibition potential of drug-like molecules against 60 cancer cell lines. In our experiments we find that ensembles based on random graphs surpass the accuracy of single SVM as well as a single MMCRF model relying on a graph built from auxiliary data.

EPrint Type:Conference or Workshop Item (Paper)
Project Keyword:Project Keyword UNSPECIFIED
Subjects:Learning/Statistics & Optimisation
ID Code:8589
Deposited By:Juho Rousu
Deposited On:13 February 2012