报告题目: |
Metabolite Identification throug Machine Learning |
报告人: |
Juho Rousu |
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Aalto University
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报告时间: |
2014-06-27 10:00 |
报告地点: |
理科楼三楼报告厅 |
主办单位: |
物理系 |
简介: |
Metabolite identification from tandem mass spectrometric data is a key task in metabolomics. Various computational methods have been proposed for the identification of metabolites from tandem mass spectra. Fragmentation tree methods explore the space of possible ways the metabolite can fragment, and base the metabolite identification on scoring of these fragmentation trees. Machine learning methods have been used to map mass spectra to molecular fingerprints; predicted fingerprints, in turn, can be used to score candidate molecular structures. Here I will present our recent work, combining fragmentation tree computation with kernel-based machine learning to predict molecular fingerprints and identify molecular structures.
We introduce a family of kernels capturing the similarity of fragmentation trees, and combine these kernels using recently proposed multiple kernel learning
approaches. Experiments on two large reference datasets show that the new methods significantly improve molecular fingerprint prediction accuracy. These improvements result in better metabolite identification, doubling the number of metabolites ranked at the toppositionof the candidates list.
The work is joint with HuibinShen, Kai Duehrkopand Sebastian Boeckerand will be presented at the ISMB-2014 conference in Boston in July.
Group of Computational Biology
http://zcam.tsinghua.edu.cn/Compbio/
个人简介: Juho Rousu is Associate Professor at the Department of Information and Computer Science, Aalto University, where he leads the research group Kernel Machines, Pattern Analysis and Computational Biology. Juho has deep expertise on algorithms and machine learning method development, and their application to systems biology, resulting in a significant number of original computational methods, including metabolic flux analysis, metabolic network reconstruction, enzyme function prediction, and mass spectrometric data analysis. Current research focus of Dr. Rousu’sgroup is in silicoanalysis and reconstruction of biological networks and prediction of structured data. In education, Dr. Rousu is in charge of the euSYSBIOMSc programmin Computational and Systems Biology at Aalto, a program organized in partnership with KTH Royal Institute of Technology, InstitutoSuperior TecnicoLisbon and Tsinghua University.
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