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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{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{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{grossmannUnsupervisedRelationalInferenceUsing2023,
 author = {Gerrit Großmann and Julian Zimmerlin and Michael Backenköhler and Verena Wolf},
 doi = {10.1007/s41109-023-00542-x},
 journal = {Applied Network Science},
 month = {4},
 number = {18},
 pages = {1-21},
 publisher = {Springer},
 title = {Unsupervised relational inference using masked reconstruction},
 url = {https://appliednetsci.springeropen.com/articles/10.1007/s41109-023-00542-x},
 volume = {8},
 year = {2023}
}

@article{grossmannHeterogeneityMattersContactStructure2021,
 author = {Gerrit Großmann and Michael Backenköhler and Verena Wolf},
 doi = {10.1371/journal.pone.0250050},
 editor = {Vygintas Gontis},
 journal = {PLOS One},
 month = {7},
 number = {7},
 pages = {1-19},
 publisher = {Public Library of Science},
 title = {Heterogeneity matters: Contact structure and individual variation shape epidemic dynamics},
 volume = {16},
 year = {2021}
}

@inproceedings{grossmannEpidemicOverdispersionStrengthensThe2021,
 author = {Gerrit Großmann and Michael Backenköhler and Verena Wolf},
 booktitle = {HSCC '21: Proceedings of the 24th International Conference on Hybrid Systems: Computation and Control. ACM International Conference on Hybrid Systems: Computation and Control (HSCC-2021), May 19-21, Nashville,, Tennesse, USA},
 doi = {10.1145/3447928.3457209},
 isbn = {978-1-4503-8339-4},
 month = {5},
 pages = {1-3},
 publisher = {ACM, New York, NY},
 title = {Epidemic overdispersion strengthens the effectiveness of mobility restrictions},
 year = {2021}
}

@inproceedings{backenkohlerAnalysisOfMarkovJump2021,
 author = {Michael Backenköhler and Luca Bortolussi and Gerrit Großmann and Verena Wolf},
 booktitle = {Tools and Algorithms for the Construction and Analysis of Systems. International Conference on Tools and Algorithms for the Construction and Analysis of Systems (TACAS-2021), 27th International Conference, TACAS 2021, Held as Part of the European Joint Conferences on Theory and Practice of Software, ETAPS 2021, March 27 - April 1, Luxembourg City, Luxembourg},
 doi = {10.1007/978-3-030-72016-2_12},
 edition = {1st},
 editor = {Jan Friso Groote and Kim Guldstrand Larsen and },
 isbn = {978-3-030-72016-2},
 month = {3},
 pages = {210-229},
 publisher = {Springer, Switzerland},
 title = {Analysis of Markov jump processes under terminal constraints},
 volume = {12651},
 year = {2021}
}

@inproceedings{backenkohlerAbstractionGuidedTruncationsForStationary2021,
 address = {Cham},
 author = {Backenköhler, Michael and Bortolussi, Luca and Großmann, Gerrit and Wolf, Verena},
 booktitle = {Quantitative Evaluation of Systems},
 editor = {Abate, Alessandro and Marin, Andrea},
 isbn = {978-3-030-85172-9},
 pages = {351--371},
 publisher = {Springer International Publishing},
 title = {Abstraction-Guided Truncations for Stationary Distributions of Markov Population Models},
 year = {2021}
}

@inproceedings{grossmannLearningVaccineAllocationFrom2020,
 author = {Gerrit Großmann and Michael Backenköhler and Jonas Klesen and Verena Wolf},
 booktitle = {Complex Networks & Their Applications IX. International Conference on Complex Networks and their Applications (COMPLEX NETWORKS-2020), Proceedings of the Ninth International Conference on Complex Networks and Their Applications, December 1-3, Madrid, Spain},
 doi = {10.1007/978-3-030-65347-7_36},
 editor = {Rosa M. Benito and Chantal Cherifi and Hocine Cherifi and Esteban Moro and Luis Aurelio Rocha and Marta Sales-Pardo},
 isbn = {9783030653477},
 month = {12},
 pages = {432-443},
 publisher = {Springer International Publishing, Switzerland},
 title = {Learning Vaccine Allocation from Simulations},
 volume = {1},
 year = {2020}
}

@inproceedings{grossmannImportanceOfInteractionStructure2020,
 author = {Gerrit Großmann and Michael Backenköhler and Verena Wolf},
 booktitle = {Quantitative Evaluation of Systems. International Conference on Quantitative Evaluation of Systems (QEST-2020), 17th International Conference, QEST 2020, October 31 - September 1, Vienna, Austria},
 doi = {10.1007/978-3-030-59854-9_16},
 edition = {1st},
 editor = {Marco Gribaudo and David N. Jansen and Anne Remke},
 isbn = {9783030598549},
 month = {9},
 pages = {211-229},
 publisher = {Springer International Publishing, Switzerland},
 title = {Importance of Interaction Structure and Stochasticity for Epidemic Spreading: A COVID-19 Case Study},
 volume = {12289},
 year = {2020}
}

@inproceedings{backenkohlerBoundingMeanFirstPassage2020,
 author = {Michael Backenköhler and Luca Bortolussi and Verena Wolf},
 booktitle = {Quantitative Evaluation of Systems. International Conference on Quantitative Evaluation of Systems (QEST), Cham},
 doi = {10.1007/978-3-030-59854-9_13},
 editor = {Marco Gribaudo and David N. Jansen and Anne Remke},
 isbn = {9783030598549},
 pages = {155-174},
 publisher = {Springer International Publishing},
 title = {Bounding Mean First Passage Times in Population Continuous-Time Markov Chains},
 url = {https://link.springer.com/chapter/10.1007/978-3-030-59854-9_13},
 year = {2020}
}

@article{backenkohlerPosterAbstractBirthDeathProcesses2020,
 author = {Backenköhler, Michael and Grossmann, Gerrit},
 month = {01},
 pages = {},
 title = {Poster Abstract: Birth-Death Processes Reproduce the Infection Footprint of Complex Networks},
 year = {2020}
}

@inproceedings{backenkohlerBoundingFirstPassageTimes2019,
 author = {Michael Backenköhler and Luca Bortolussi and Verena Wolf},
 booktitle = {Computational Methods in Systems Biology - 17th International Conference - Proceedings. International Conference on Computational Methods in Systems Biology (CMSB-2019), September 18-20, Trieste, Italy},
 doi = {10.1007/978-3-030-31304-3_31},
 editor = {Luca Bortolussi and Guido Sanguinetti},
 isbn = {9783030313043},
 pages = {379-382},
 publisher = {Springer International Publishing},
 series = {Lecture Notes in Computer Science, LNBI},
 title = {Bounding First Passage Times in Chemical Reaction Networks},
 url = {https://link.springer.com/chapter/10.1007/978-3-030-31304-3_31},
 volume = {11773},
 year = {2019}
}

@inproceedings{backenkohlerControlVariatesForStochastic2019,
 address = {Cham},
 author = {Backenköhler, Michael and Bortolussi, Luca and Wolf, Verena},
 booktitle = {Computational Methods in Systems Biology},
 editor = {Bortolussi, Luca and Sanguinetti, Guido},
 isbn = {978-3-030-31304-3},
 pages = {42--59},
 publisher = {Springer International Publishing},
 title = {Control Variates for Stochastic Simulation of Chemical Reaction Networks},
 year = {2019}
}

@inproceedings{backenkohlerDataDrivenApproachTowardsA2018,
 author = {Michael Backenköhler and Felix Scherzinger and Adish Singla and Verena Wolf},
 booktitle = {Proceedings of the 11th International Conference on Educational Data Mining. International Conference on Educational Data Mining (EDM-2018), July 15-18, Buffalo,, NY, USA},
 editor = {Kristy Elizabeth Boyer and Michael Yudelson},
 pages = {246-246},
 publisher = {International Educational Data Mining Society},
 title = {Data-Driven Approach Towards a Personalized Curriculum},
 url = {https://www.dfki.de/fileadmin/user_upload/import/16875_Data-Driven_Approach_Towards_a_Personalized_Curriculum.pdf},
 year = {2018}
}

@inproceedings{backenkohlerStudentPerformancePredictionAnd2018,
 author = {Michael Backenköhler and Verena Wolf},
 booktitle = {Software Engineering and Formal Methods. International Conference on Software Engineering and Formal Methods (SEFM), Cham},
 doi = {10.1007/978-3-319-74781-1_3},
 editor = {Antonio Cerone and Marco Roveri},
 isbn = {9783319747811},
 pages = {40-47},
 publisher = {Springer International Publishing},
 title = {Student Performance Prediction and Optimal Course Selection: An MDP Approach},
 url = {https://link.springer.com/chapter/10.1007/978-3-319-74781-1_3},
 year = {2018}
}

@article{backenkohlerMomentBasedParameterEstimationFor2017,
 author = {Michael Backenköhler and Luca Bortolussi and Verena Wolf},
 doi = {10.1109/TCBB.2017.2775219},
 journal = {IEEE/ACM Transactions on Computational Biology and Bioinformatics (TCBB)},
 month = {11},
 number = {4},
 pages = {1180-1192},
 publisher = {IEEE},
 title = {Moment-Based Parameter Estimation for Stochastic Reaction Networks in Equilibrium},
 volume = {15},
 year = {2017}
}

@inproceedings{backenkohlerGeneralizedMethodOfMoments2016,
 author = {Michael Backenköhler and Luca Bortolussi and Verena Wolf},
 booktitle = {Computational Methods in Systems Biology. International Conference on Computational Methods in Systems Biology (CMSB-2016), 14th International Conference, CMSB 2016, September 21-23, Cambridge, United Kingdom},
 doi = {10.1007/978-3-319-45177-0_2},
 editor = {Ezio Bartocci and Pietro Lio and Nicola Paoletti},
 isbn = {9783319451770},
 month = {9},
 pages = {15-29},
 publisher = {Springer International Publishing},
 title = {Generalized Method of Moments for Stochastic Reaction Networks in Equilibrium},
 year = {2016}
}