Abstract: Identification of small molecules from biological samples remains a major bottleneck in understanding the inner working of biological cells and their environment. Machine learning on data from large public databases of tandem mass spectrometric data has transformed this field in recent years, witnessing an increase of identification rates by 150%. In this presentation, I will outline the key machine learning methods behind this development: kernel-based learning of molecular fingerprints, multiple kernel learning, structured prediction as well as some recent advances.

Speaker: Juho Rousu

Affiliation: Associate Professor, Aalto University

Place of Seminar: Aalto University