About the Authors

Klemens Flöge

Roles Conceptualization, Formal analysis, Investigation, Methodology, Project administration, Supervision, Validation, Visualization, Writing – original draft

Affiliations PriorLabs, Berlin, Germany, Helmholtz AI, Munich, Germany

Srisruthi Udayakumar

Roles Data curation, Formal analysis, Investigation, Validation, Visualization

Affiliation Independent Researcher, Coimbatore, Tamil Nadu, India

Johanna Sommer

Roles Formal analysis, Investigation, Methodology, Software

Affiliations School of Computation, Information and Technology, Technical University of Munich, Garching, Germany, Munich Data Science Institute, Technical University of Munich, Garching, Germany

Marie Piraud

Roles Funding acquisition, Resources, Supervision, Writing – original draft

Affiliation Helmholtz Munich, Neuherberg, Germany

Stefan Kesselheim

Roles Funding acquisition, Project administration, Resources, Supervision, Writing – original draft

Affiliations Helmholtz AI, Munich, Germany, Jülich Supercomputing Centre, Forschungszentrum Jülich, Jülich, Germany

Vincent Fortuin

Roles Funding acquisition, Supervision, Writing – original draft

Affiliations Helmholtz AI, Munich, Germany, Munich Center for Machine Learning, Munich, Germany

Stephan Günnemann

Roles Funding acquisition, Supervision, Writing – original draft

Affiliations School of Computation, Information and Technology, Technical University of Munich, Garching, Germany, Munich Data Science Institute, Technical University of Munich, Garching, Germany, Munich Center for Machine Learning, Munich, Germany

Karel J. van der Weg

Roles Conceptualization, Data curation, Formal analysis, Methodology, Visualization, Writing – original draft, Writing – review & editing

Affiliations Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich, Jülich, Germany, Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, Düsseldorf, Germany

Holger Gohlke

Roles Funding acquisition, Investigation, Resources, Supervision, Writing – original draft, Writing – review & editing

Affiliations Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich, Jülich, Germany, Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, Düsseldorf, Germany

Erinc Merdivan

Roles Conceptualization, Formal analysis, Investigation, Methodology, Supervision

Affiliation Helmholtz Munich, Neuherberg, Germany

Alina Bazarova

Roles Conceptualization, Formal analysis, Investigation, Methodology, Project administration, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

al.bazarova@fz-juelich.de

Affiliations Helmholtz AI, Munich, Germany, Jülich Supercomputing Centre, Forschungszentrum Jülich, Jülich, Germany

Competing Interests

The authors have declared that no competing interests exist.