Author

Thomas De Vijlder

Janssen (Belgium)ORCID 0000-0002-8692-425XUnclaimed ORCID profile · follow to get notified of new preprints

Biology Disciplines

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Signature Assays, Organisms & Methods

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Research Focus:drug response / drug discovery· 1 Assay:metabolomics· 1 Assay:metagenomics· 1 Approach:statistical model· 1 Approach:transformer / foundation model· 1

Frequent Co-Authors

Kris LaukensiD· 2 shared Wout BittremieuxiD· 2 shared Aida MrziciD· 1 shared Dirk ValkenborgiD· 1 shared Edwin P. RomijniD· 1 shared Juan Sebastian Piedrahita GiraldoiD· 1 shared Katyeny Manuela da SilvaiD· 1 shared M Y Wang· 1 shared

Activity by Year

2020-2026 · peak 1/yr

Co-Author Collaboration Network

10 top collaborators · 29 mutual co-author links

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2 shared papersBioinformatics

Kris LaukensORCID

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2 papers

Recent·Most cited

Learning interpretable structural similarity from tandem mass spectra for small molecule analog discovery

Juan Sebastian Piedrahita Giraldo, Katyeny Manuela da Silva, Mohammad Reza Zare Shahneh, M Y Wang, Kris Laukens, Thomas De Vijlder, Wout Bittremieux

This paper introduces SIMBA, a transformer-based model that learns interpretable structural similarity from tandem mass spectra to improve small molecule analog discovery.

bioRxiv · Jun 23, 2026 · PreprintBioinformatics

MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra

Youzhong Liu, Aida Mrzic, Pieter Meysman, Thomas De Vijlder, Edwin P. Romijn, Dirk Valkenborg, Wout Bittremieux, Kris Laukens

MESSAR recommends metabolite substructures from tandem mass spectra without requiring predefined metabolite candidates.

PLoS ONE · Jan 16, 2020Peer-reviewedBioinformatics