Machine Learning

Evaluation beyond goodness of fit: Quantifying biophysical alignment of AI models for kinase-centric drug discovery
Accurately modeling interactions between small molecules and proteins using machine learning (ML) remains a central challenge in modern …
@article{grossEvaluationBeyondGoodnessOf2026,
 author = {Joschka Groß and Michael Backenköhler and Paula Linh Kramer and Raquel López-Ríos De Castro and Guillermo Pérez-Hernández and Verena Wolf and Andrea Volkamer},
 doi = {10.1016/j.ailsci.2026.100169},
 journal = {Artificial Intelligence in the Life Sciences (AILSCI)},
 month = {6},
 number = {article 100169},
 pages = {1-17},
 publisher = {Elsevier},
 title = {Evaluation beyond goodness of fit: Quantifying biophysical alignment of AI models for kinase-centric drug discovery},
 url = {https://www.sciencedirect.com/science/article/pii/S2667318526000176?via%3Dihub},
 volume = {9},
 year = {2026}
}
DOI URL
Responsible and Trusted AI: An Interdisciplinary Perspective
As artificial intelligence (AI) systems increasingly integrate into various aspects of daily life, the importance to ensure their …
@inproceedings{helferResponsibleAndTrustedAI2024,
 author = {Thorsten Helfer and Kevin Baum and Andreas Sesing-Wagenpfeil and Eva Schmidt and Markus Langer},
 booktitle = {Bridging the Gap Between AI and Reality - Second International Conference, Proceedings. International Conference on Bridging the Gap between AI and Reality (AiSoLA-2024), October 30 - November 3, Crete, Greece},
 doi = {10.1007/978-3-031-75434-0_3},
 edition = {1},
 editor = {Bernhard Steffen},
 isbn = {978-3-031-75433-3},
 month = {12},
 pages = {35-39},
 publisher = {Springer, Cham},
 series = {Lecture Notes in Computer Science, LNCS},
 title = {Responsible and Trusted AI: An Interdisciplinary Perspective},
 volume = {15217},
 year = {2024}
}
DOI
Transparent Transparency Developing a Scheme for Understanding Transparency Requirements
The demand for transparency aims for greater clarity, especially in complex regulatory and technical environments. However, it often …
@inproceedings{baumTransparentTransparencyDevelopingA2024,
 author = {Deborah Baum and Kevin Baum and Sasha Zamani and Christian Bennoit and Dirk Werth},
 booktitle = {Bridging the Gap Between AI and Reality - Second International Conference, Proceedings. International Conference on Bridging the Gap between AI and Reality (AiSoLA-2024), October 30 - November 3, Crete, Greece},
 doi = {10.1007/978-3-031-75434-0_5},
 edition = {1},
 editor = {Bernhard Steffen},
 isbn = {978-3-031-75433-3},
 month = {12},
 pages = {55-73},
 publisher = {Springer, Cham},
 series = {Lecture Notes in Computer Science, LNCS},
 title = {Transparent Transparency Developing a Scheme for Understanding Transparency Requirements},
 volume = {15217},
 year = {2024}
}
DOI
Intelligent Modeling and Simulation Lifecycle
This report documents the program and the (preliminary) outcomes of Dagstuhl Seminar 22401 "Computer Science Methods for Effective …
PDF 
@inproceedings{caiIntelligentModelingAndSimulation2023,
 author = {Wentong Cai and Philipp Andelfinger and Luca Bortolussi and Christopher Carothers and Dong Kevin Jin and Till Köster and Michael Lees and Jason Liu and Margaret Loper and Alessandro Pellegrini and Wen Jun Tan and Verena Wolf},
 booktitle = {Dagstuhl-Seminar Report 22401. Dagstuhl Seminare/Workshops, Computer Science Methods for Effective and Sustainable Simulation Studies, October 3-7, Schloß Dagstuhl, Germany},
 doi = {10.4230/DagRep.12.10.1},
 pages = {44-46},
 publisher = {Schloss Dagstuhl-Leibniz-Zentrum für Informatik},
 series = {Dagstuhl Seminar Report},
 title = {Intelligent Modeling and Simulation Lifecycle},
 url = {https://www.dfki.de/fileadmin/user_upload/import/13355_dagrep_v012_i010_p001_22401.pdf},
 volume = {22401},
 year = {2023}
}
DOI