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Publications

2024

  • SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction.
    Authors: Sasan Amariamir, Janine George, Philipp Benner. arXiv preprint (2024). arXiv:2411.12011

  • A neural network approach to learning solutions of a class of elliptic variational inequalities.
    Authors: Amal Alphonse, Michael Hintermüller, Alexander Kister, Chin Hang Lun, Clemens Sirotenko. arXiv preprint (2024). arXiv:2411.18565

  • Fiora: Local neighborhood-based prediction of compound mass spectra from single fragmentation events.
    Authors: Yannek Nowatzky, Francesco Russo, Jan Lisec, Alexander Kister, Knut Reinert, Thilo Muth, Philipp Benner. bioRxiv (2024). DOI: https://doi.org/10.1101/2024.04.22.590551

  • Machine learning-assisted equivalent circuit identification for dielectric spectroscopy of polymers.
    Authors: Bashar Albakri, Analice Turski Silva Diniz, Philipp Benner, Thilo Muth, Shinichi Nakajima, Marco Favaro, Alexander Kister. Electrochimica Acta (2024). DOI: https://doi.org/10.1016/j.electacta.2024.144474

  • Natural hazards in a changing world: Methods for analyzing trends and non-linear changes.
    Authors: Kristin Vogel; Tobias Sieg; Georg Veh; Bernhard Fiedler; Thomas Moran; Madlen Peter; Erwin Rottler; Axel Bronstert. Earth's Future (2024). DOI: https://doi.org/10.1029/2023EF003553

  • eCerto - versatile software for interlaboratory data evaluation and documentation during reference material production.
    Authors: Jan Lisec, Sebastian Recknagel, Carsten Prinz, Kristin Vogel, Matthias Koch, Roland Becker. Analytical and Bioanalytical Chemistry (2024). DOI: https://doi.org/10.1007/s00216-023-05099-3

  • Machine learning methods for compound annotation in non-targeted mass spectrometry—A brief overview of fingerprinting, in silico fragmentation and de novo methods.
    Authors: Francesco F. Russo, Yannek Nowatzky, Carsten Jaeger, Maria K. Parr, Phillipp Benner, Thilo Muth, Jan Lisec. Rapid Communications in Mass Spectrometry (2024). DOI: https://doi.org/10.1002/rcm.9876

  • Robust Entropy Search for Safe Efficient Bayesian Optimization.
    Authors: Dorina Weichert, Alexander Kister, Patrick Link, Sebastian Houben, Gunar Ernis. arXiv preprint (2024). arXiv:2405.19059

2023

  • A foundation model for atomistic materials chemistry.
    Authors: Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M Elena, Dávid P Kovács, Janosh Riebesell, Xavier R Advincula, Mark Asta, William J Baldwin, Noam Bernstein, Arghya Bhowmik, Samuel M Blau, Vlad Cărare, James P Darby, Sandip De, Flaviano Della Pia, Volker L Deringer, Rokas Elijošius, Zakariya El-Machachi, Edvin Fako, Andrea C Ferrari, Annalena Genreith-Schriever, Janine George, Rhys EA Goodall, Clare P Grey, Shuang Han, Will Handley, Hendrik H Heenen, Kersti Hermansson, Christian Holm, Jad Jaafar, Stephan Hofmann, Konstantin S Jakob, Hyunwook Jung, Venkat Kapil, Aaron D Kaplan, Nima Karimitari, Namu Kroupa, Jolla Kullgren, Matthew C Kuner, Domantas Kuryla, Guoda Liepuoniute, Johannes T Margraf, Ioan-Bogdan Magdău, Angelos Michaelides, J Harry Moore, Aakash A Naik, Samuel P Niblett, Sam Walton Norwood, Niamh O'Neill, Christoph Ortner, Kristin A Persson, Karsten Reuter, Andrew S Rosen, Lars L Schaaf, Christoph Schran, Eric Sivonxay, Tamás K Stenczel, Viktor Svahn, Christopher Sutton, Cas van der Oord, Eszter Varga-Umbrich, Tejs Vegge, Martin Vondrák, Yangshuai Wang, William C Witt, Fabian Zills, Gábor Csányi. bioRxiv (2024). DOI: https://doi.org/10.48550/arXiv.2401.00096

  • A quantum-chemical bonding database for solid-state materials.
    Authors: Aakash Ashok Naik, Christina Ertural, Nidal Dhamrait, Philipp Benner, Janine George. Nature Scientific Data (2023). DOI: https://doi.org/10.1038/s41597-023-02477-5

  • Less extreme and earlier outbursts of ice-dammed lakes since 1900.
    Authors: Georg Veh; Natalie Lützow; Jenny Tamm; Lisa V. Luna; Romain Hugonnet; Kristin Vogel; Marten Geertsema; John J. Clague; Oliver Korup. Nature (2023). DOI: https://doi.org/10.1038/s41586-022-05642-9

  • Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions.
    Authors: Janosh Riebesell, Rhys E. A. Goodall, Philipp Benner, Yuan Chiang, Bowen Deng, Alpha A. Lee, Anubhav Jain, Kristin A. Persson. arxiv (2023). DOI: https://doi.org/10.48550/arXiv.2308.14920

  • The Intersection Between Semantic Web and Materials Science.
    Authors: Valdestilhas, Andre, Bernd Bayerlein, Benjamin Moreno Torres, Ghezal Ahmad Jan Zia, and Thilo Muth. Advanced Intelligent Systems (2023). DOI: https://doi.org/10.1002/aisy.202300051

  • NaturalMSEQueries—A Natural Way to Query Materials Science Engineering Data Experiments.
    Authors: A. Valdestilhas, T. Hanke, S. Javadimasoudian, G. Zia, H. Feleemberg, T. Muth, DOI: https://doi.org/10.5281/zenodo.7744532.(Paper accepted at ICWI 2023 - October).

2022

  • Ad hoc learning of peptide fragmentation from mass spectra enables an interpretable detection of phosphorylated and cross-linked peptides
    Authors: Altenburg, T.; Giese, S.; Wang, S.; Muth, Thilo; Renard, B.Y.

  • The BAM Data Store – an institutional RDM framework for Materials Science and Engineering
    Authors: El-Athman, Rukeia

  • Research Data Management of Structural Health Monitoring Projects and Subsequent Applications of Artificial Intelligence Methods
    Authors: Simon, Patrick; Herrmann, Ralf; Schneider, Ronald; Hill, Falk; Baeßler, Matthias; El-Athman, Rukeia

  • Research Data Management of Structural Health Monitoring Projects and Subsequent Applications of Artificial Intelligence Methods
    Authors: Simon, Patrick; Herrmann, Ralf; Schneider, Ronald; Hille, Falk; Baeßler, Matthias; El-Athman, Rukeia

  • MALDI-TOF-MS-Based Identification of Monoclonal Murine Anti-SARS-CoV-2 Antibodies within One Hour
    Authors: Tscheuschner, Georg; Kaiser, Melanie N.; Lisec, Jan; Beslic, D.; Muth, Thilo; Krüger, M.; Mages, H. W.; Dorner, B. G.; Knospe, J.; Schenk, J. A.; Sellrie, F.; Weller, Michael G.

  • A Perspective on Digital Knowledge Representation in Materials Science and Engineering
    Authors: Bayerlein, Bernd; Hanke, T.; Muth, Thilo; Riedel, Jens; Schilling, Markus; Schweizer, C.; Skrotzki, Birgit; Todor, A.; Moreno Torres, Benjami; Unger, Jörg F.; Völker, Christoph; Olbricht, Jürgen

  • MALDI-TOF-MS-based identification of monoclonal murine anti-SARS-CoV-2 antibodies within one hour
    Authors: Tscheuschner, Georg; Kaiser, Melanie N.; Lisec, Jan; Beslic, D.; Muth, Thilo; Krüger, M.; Mages, H.-W.; Dorner, B. G.; Knospe, J.; Schenk, J. A.; Sellrie, F.; Weller, Michael G.

2021

  • 3D printing of alginate dialdehyde-gelatin (ADA-GEL) hydrogels incorporating phytotherapeutic icariin loaded mesoporous SiO2-CaO nanoparticles for bone tissue engineering
    Authors: Monavari, M.; Homaeigohar, S.; Fuentes-Chandía, M.; Nawaz, Q.; Monavari, Mehran; Venkatraman, A.; Boccaccini, A.

  • Optimization of coupling and global collapse in diffusively coupled socio-ecological resource exploitation networks
    Authors: Holstein, Tanja; Kurths, J; Wiedermann, M

  • Tracking changes in adaptation to suspension growth for MDCK cells: cell growth correlates with levels of metabolites, enzymes and proteins
    Authors: Pech, S.; Rehberg, M.; Janke, R.; Benndorf, D.; Genzel, Y.; Muth, Thilo; Sickmann, A.; Rapp, E.; Reichl, U.

  • Critical assessment of MetaProteome Investigation (CAMPI): A multi-laboratory comparison of established workflows
    Authors: Van Den Bossche, T.; Kunath, B.; Schallert, K.; Schäpe, S.; Abraham, P. E.; Armengaud, J.; Arntzen, M. Ø.; Bassignani, A.; Benndorf, D.; Fuchs, S.; Giannone, R. J.; Griffin, T. J.; Hagen, L. H.; Halder, R.; Henry, C.; Hettich, R. L.; Heyer, R.; Jagtap, P.; Jehmlich, N.; Jensen, M.; Juste, C.; Kleiner, M.; Langella, O.; Lehmann, T.; Leith, E.; May, P.; Mesuere, B.; Miotello, G.; Peters, S. L.; Pible, O.; Queiros, P. T.; Reichl, U.; Renard, B. Y.; Schiebenhoefer, H.; Sczyrba, A.; Tanca, A.; Trappe, K.; Trezzi, J.-P.; Uzzau, S.; Verschaffelt, P.; von Bergen, M.; Wilmes, P.; Wolf, M.; Martens, L.; Muth, Thilo

  • The Metaproteomics Initiative: a coordinated approach for propelling the functional characterization of microbiomes
    Authors: Van Den Bossche, T.; Arntzen, M. O.; Becher, D.; Benndorf, D.; Eijsink, V. G. H.; Henry, C.; Jagtap, P. D.; Jehmlich, N.; Juste, C.; Kunath, B. J.; Mesuere, B.; Muth, Thilo; Pope, P. B.; Seifert, J.; Tanca, A.; Uzzau, S.; Wilmes, P.; Hettich, R. L.; Armengaud, J.

  • Interconnecting data repositories: The Platform MaterialDigital (BMBF)
    Authors: Skrotzki, Birgit; Muth, Thilo; Portella, Pedro Dolabella

  • An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action
    Authors: Anzt, H.; Bach, F.; Druskat, S.; Löffler, F.; Loewe, A.; Renard, B. Y.; Seemann, G.; Struck, A.; Achhammer, E.; Aggarwal, P.; Appel, F.; Bader, M.; Brusch, L.; Busse, C.; Chourdakis, G.; Dabrowski, P. W.; Ebert, P.; Flemisch, B.; Friedl, S.; Fritzsch, B.; Funk, M. D.; Gast, V.; Goth, F.; Grad, J.; Hegewald, J.; Hermann, S.; Hohmann, F.; Janosch, S.; Kutra, D.; Linxweiler, J.; Muth, Thilo; Peters-Kottig, W.; Rack, F.; Raters, F. H. C.; Rave, S.; Reina, G.; Reißig, M.; Ropinski, T.; Schaarschmidt, J.; Seibold, H.; Thiele, J. P.; Uekermann, B.; Unger, S.; Weeber, R.

2020

  • Innovations- Plattform Material Digital
    Authors: Bayerlein, Bernd; Weinberger, Katharina; Schilling, Markus

  • TaxIt: An Iterative Computational Pipeline for Untargeted Strain-Level Identification Using MS/MS Spectra from Pathogenic Single-Organism Samples
    Authors: Kuhring, M.; Doellinger, J.; Nitsche, A.; Muth, Thilo; Renard, B. Y.

  • Die Digitalisierung der Materialwissenschaft und Werkstofftechnik - ein Überblick
    Authors: Portella, Pedro Dolabella; Skrotzki, Birgit; Muth, Thilo

  • Survey of metaproteomics software tools for functional microbiome analysis
    Authors: Sajulga, R.; Easterly, C.; Riffle, M.; Mesuere, B.; Muth, Thilo; Mehta, S.; Kumar, P.; Johnson, J.; Gruening, B.; Schiebenhoefer, H.; Kolmeder, C.; Fuchs, S.; Nunn, B.; Rudney, J.; Griffin, T.; Jagtap, P.

  • A complete and flexible workflow for metaproteomics data analysis based on MetaProteomeAnalyzer and Prophane
    Authors: Schiebenhoefer, H.; Schallert, K.; Renard, B. Y.; Trappe, K.; Schmid, E.; Benndorf, D.; Riedel, K.; Muth, Thilo; Fuchs, S.

  • Perspective on Proteomics for Virus Detection in Clinical Samples
    Authors: Grossegesse, M.; Hartkopf, F.; Nitsche, A.; Schaade, L.; Doellinger, J.; Muth, Thilo

  • Connecting MetaProteomeAnalyzer and PeptideShaker to Unipept for Seamless End-to-End Metaproteomics Data Analysis
    Authors: Van den Bossche, T.; Verschaffelt, P.; Schallert, K.; Barsnes, H.; Dawyndt, P.; Benndorf, D.; Renard, B. Y.; Mesuere, B.; Martens, L.; Muth, Thilo