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@article{grossAssayBasedMachineLearningRethinking2026,
 author = {Groß, Joschka and Backenköhler, Michael and Volkamer, Andrea},
 doi = {10.1039/D6DD00472E},
 eprint = {https://pubs.rsc.org/dd/article-pdf/doi/10.1039/D6DD00472E/15052126/d6dd00472e.pdf},
 issn = {2635-098X},
 journal = {Digital Discovery},
 month = {11},
 title = {Assay-Based Machine Learning: Rethinking Evaluation in Drug Discovery},
 url = {https://doi.org/10.1039/D6DD00472E},
 year = {2026}
}

@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}
}

@article{grossBCosGNNsFaithfulExplanations2026,
 author = {Groß, Joschka and Solanki, Mohammad Shaique and Wolf, Verena},
 journal = {arXiv preprint arXiv:2605.19778},
 title = {B-cos GNNs: Faithful Explanations through Dynamic Linearity},
 year = {2026}
}

@article{castroTheJourneyOfData2025,
 author = {Raquel López-Ríos de Castro and Jaime Rodríguez-Guerra and David Schaller and Talia K Kimber and Corey Taylor and Jessica B White and Michael Backenköhler and Joschka Groß and Alexander M Payne and Benjamin Kaminow and Ivan Pulido and Sukrit Singh and Paula Linh Kramer and Guilermo Pérez-Hernández and Andrea Volkamer and John D Chodera},
 doi = {10.33011/livecoms.6.1.3875},
 editor = {David L. Mobley and Michael R. Shirts and Daniel M. Zuckerman},
 journal = {Living Journal of Computational Molecular Science (LiveCoMS)},
 month = {11},
 number = {1},
 pages = {3875-3875},
 publisher = {University of Colorado Boulder, Boulder, Colorado, USA},
 title = {The Journey of Data: Lessons Learned in Modeling Kinase Affinity, Selectivity, and Resistance [Article v1. 0]},
 url = {https://www.dfki.de/fileadmin/user_upload/import/16917_The_Journey_of_Data_Lessons_Learned_in_Modeling_Ki.pdf},
 volume = {6},
 year = {2025}
}

@article{backenkohlerGuidedDockingAsA2024,
 author = {Michael Backenköhler and Joschka Groß and Verena Wolf and Andrea Volkamer},
 doi = {10.1021/acs.jcim.4c00055},
 journal = {Journal of Chemical Information and Modeling (JCIM)},
 month = {5},
 number = {10},
 pages = {4009-4020},
 publisher = {ACS Publications, Washington DC},
 title = {Guided docking as a data generation approach facilitates structure-based machine learning on kinases},
 url = {https://pubs.acs.org/doi/10.1021/acs.jcim.4c00055},
 volume = {64},
 year = {2024}
}

@inproceedings{backenkohlerStructuralActivityPredictionModels2024,
 author = {Michael Backenköhler and Joschka Groß and Paula Linh Kramer and Verena Wolf and Andrea Volkamer},
 booktitle = {ICML'24 Workshop ML for Life and Material Science: From Theory to Industry Applications. International Conference on Machine Learning (ICML-2024)},
 publisher = {Openreview},
 title = {Structural activity prediction models recover known binding modes (Poster abstract)},
 url = {https://openreview.net/forum?id=9O27GTKm1B},
 year = {2024}
}

@article{grosDSMCEvaluationStagesFostering2023,
 author = {Timo P. Gros and Joschka Groß and Daniel Höller and Jörg Hoffmann and Michaela Klauck and Hendrik Meerkamp and Nicola J. Müller and Lukas Schaller and Verena Wolf},
 doi = {10.1145/3607198},
 journal = {ACM Transactions on Modeling and Computer Simulation (TOMACS)},
 month = {10},
 number = {4},
 pages = {1-28},
 publisher = {ACM, New York, NY, USA},
 title = {DSMC Evaluation Stages: Fostering Robust and Safe Behavior in Deep Reinforcement Learning--Extended Version},
 volume = {33},
 year = {2023}
}

@article{backenkohlerTeachOpenCADDGoesDeepLearning2023,
 author = {Michael Backenköhler and Paula Linh Kramer and Joschka Groß and Gerrit Großmann and Roman Joeres and Azat Tagirdzhanov and Dominique Sydow and Hamza Ibrahim and Floriane Odje and Verena Wolf and Andrea Volkamer},
 doi = {10.26434/chemrxiv-2023-kz1pb},
 journal = {ChemRxiv},
 month = {5},
 pages = {---},
 publisher = {ChemRxiv.org},
 title = {TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications},
 url = {https://doi.org/10.26434/chemrxiv-2023-kz1pb},
 volume = {ChemRxiv Online},
 year = {2023}
}

@article{grossNovelIsNotAlways2020,
 author = {Joschka Groß and Alvaro Torralba and Maximilian Fickert},
 doi = {10.1609/aaai.v34i06.6541},
 editor = {Vincent Conitzer and Fei Sha},
 journal = {Proceedings of the AAAI Conference on Artificial Intelligence},
 month = {4},
 number = {06: AAAI-20 Technical Tracks 6},
 pages = {9875-9882},
 publisher = {AAAI Press, Palo Alto, California, USA},
 title = {Novel Is Not Always Better: On the Relation between Novelty and Dominance Pruning},
 url = {https://cdn.aaai.org/ojs/6541/6541-13-9766-1-10-20200519.pdf},
 volume = {34},
 year = {2020}
}

@inproceedings{grosRealTimeDecisionMakingFor2020,
 author = {Timo P. Gros and Joschka Groß and Verena Wolf},
 booktitle = {2020 Winter Simulation Conference (WSC). Winter Simulation Conference (WSC-2020), December 14-18, Orlando,, FL, USA},
 doi = {10.1109/WSC48552.2020.9383884},
 pages = {3032-3044},
 publisher = {IEEE},
 title = {Real-Time Decision Making for a Car Manufacturing Process Using Deep Reinforcement Learning},
 year = {2020}
}