@article{SekuboyinaHusseiniBayatetal.2021, author = {Sekuboyina, Anjany and Husseini, Malek E. and Bayat, Amirhossein and L{\"o}ffler, Maximilian and Liebl, Hans and Li, Hongwei and Tetteh, Giles and Kukačka, Jan and Payer, Christian and Štern, Darko and Urschler, Martin and Chen, Maodong and Cheng, Dalong and Lessmann, Nikolas and Hu, Yujin and Wang, Tianfu and Yang, Dong and Xu, Daguang and Ambellan, Felix and Amiranashvili, Tamaz and Ehlke, Moritz and Lamecker, Hans and Lehnert, Sebastian and Lirio, Marilia and de Olaguer, Nicol{\´a}s P{\´e}rez and Ramm, Heiko and Sahu, Manish and Tack, Alexander and Zachow, Stefan and Jiang, Tao and Ma, Xinjun and Angerman, Christoph and Wang, Xin and Brown, Kevin and Kirszenberg, Alexandre and Puybareau, {\´E}lodie and Chen, Di and Bai, Yiwei and Rapazzo, Brandon H. and Yeah, Timyoas and Zhang, Amber and Xu, Shangliang and Hou, Feng and He, Zhiqiang and Zeng, Chan and Xiangshang, Zheng and Liming, Xu and Netherton, Tucker J. and Mumme, Raymond P. and Court, Laurence E. and Huang, Zixun and He, Chenhang and Wang, Li-Wen and Ling, Sai Ho and Huynh, L{\^e} Duy and Boutry, Nicolas and Jakubicek, Roman and Chmelik, Jiri and Mulay, Supriti and Sivaprakasam, Mohanasankar and Paetzold, Johannes C. and Shit, Suprosanna and Ezhov, Ivan and Wiestler, Benedikt and Glocker, Ben and Valentinitsch, Alexander and Rempfler, Markus and Menze, Bj{\"o}rn H. and Kirschke, Jan S.}, title = {VerSe: A Vertebrae labelling and segmentation benchmark for multi-detector CT images}, volume = {73}, journal = {Medical Image Analysis}, doi = {10.1016/j.media.2021.102166}, year = {2021}, abstract = {Vertebral labelling and segmentation are two fundamental tasks in an automated spine processing pipeline. Reliable and accurate processing of spine images is expected to benefit clinical decision support systems for diagnosis, surgery planning, and population-based analysis of spine and bone health. However, designing automated algorithms for spine processing is challenging predominantly due to considerable variations in anatomy and acquisition protocols and due to a severe shortage of publicly available data. Addressing these limitations, the Large Scale Vertebrae Segmentation Challenge (VerSe) was organised in conjunction with the International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI) in 2019 and 2020, with a call for algorithms tackling the labelling and segmentation of vertebrae. Two datasets containing a total of 374 multi-detector CT scans from 355 patients were prepared and 4505 vertebrae have individually been annotated at voxel level by a human-machine hybrid algorithm (https://osf.io/nqjyw/, https://osf.io/t98fz/). A total of 25 algorithms were benchmarked on these datasets. In this work, we present the results of this evaluation and further investigate the performance variation at the vertebra level, scan level, and different fields of view. We also evaluate the generalisability of the approaches to an implicit domain shift in data by evaluating the top-performing algorithms of one challenge iteration on data from the other iteration. The principal takeaway from VerSe: the performance of an algorithm in labelling and segmenting a spine scan hinges on its ability to correctly identify vertebrae in cases of rare anatomical variations. The VerSe content and code can be accessed at: https://github.com/anjany/verse.}, language = {en} } @misc{Punjabi2021, type = {Master Thesis}, author = {Punjabi, Dev}, title = {Orientation-invariant Dense Correspondence using Graph Convolutional Neural Networks}, pages = {41}, year = {2021}, language = {en} } @article{MelnykWeimannConrad2023, author = {Melnyk, Kateryna and Weimann, Kuba and Conrad, Tim}, title = {Understanding microbiome dynamics via interpretable graph representation learning}, volume = {13}, journal = {Scientific Reports}, doi = {10.1038/s41598-023-29098-7}, pages = {2058}, year = {2023}, abstract = {Large-scale perturbations in the microbiome constitution are strongly correlated, whether as a driver or a consequence, with the health and functioning of human physiology. However, understanding the difference in the microbiome profiles of healthy and ill individuals can be complicated due to the large number of complex interactions among microbes. We propose to model these interactions as a time-evolving graph whose nodes are microbes and edges are interactions among them. Motivated by the need to analyse such complex interactions, we develop a method that learns a low-dimensional representation of the time-evolving graph and maintains the dynamics occurring in the high-dimensional space. Through our experiments, we show that we can extract graph features such as clusters of nodes or edges that have the highest impact on the model to learn the low-dimensional representation. This information can be crucial to identify microbes and interactions among them that are strongly correlated with clinical diseases. We conduct our experiments on both synthetic and real-world microbiome datasets.}, language = {en} } @misc{Şirin2023, type = {Master Thesis}, author = {Şirin, Ege}, title = {Probabilistic Image Segmentation With Continuous Shape Representations}, year = {2023}, language = {en} } @article{SeckerFackeldeyWeberetal.2023, author = {Secker, Christopher and Fackeldey, Konstantin and Weber, Marcus and Ray, Sourav and Gorgulla, Christoph and Sch{\"u}tte, Christof}, title = {Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists}, volume = {15}, journal = {Journal of Cheminformatics}, doi = {10.1186/s13321-023-00746-4}, year = {2023}, abstract = {Opioids are essential pharmaceuticals due to their analgesic properties, however, lethal side effects, addiction, and opioid tolerance are extremely challenging. The development of novel molecules targeting the μ-opioid receptor (MOR) in inflamed, but not in healthy tissue, could significantly reduce these unwanted effects. Finding such novel molecules can be achieved by maximizing the binding affinity to the MOR at acidic pH while minimizing it at neutral pH, thus combining two conflicting objectives. Here, this multi-objective optimal affinity approach is presented, together with a virtual drug discovery pipeline for its practical implementation. When applied to finding pH-specific drug candidates, it combines protonation state-dependent structure and ligand preparation with high-throughput virtual screening. We employ this pipeline to characterize a set of MOR agonists identifying a morphine-like opioid derivative with higher predicted binding affinities to the MOR at low pH compared to neutral pH. Our results also confirm existing experimental evidence that NFEPP, a previously described fentanyl derivative with reduced side effects, and recently reported β-fluorofentanyls and -morphines show an increased specificity for the MOR at acidic pH when compared to fentanyl and morphine. We further applied our approach to screen a >50K ligand library identifying novel molecules with pH-specific predicted binding affinities to the MOR. The presented differential docking pipeline can be applied to perform multi-objective affinity optimization to identify safer and more specific drug candidates at large scale.}, language = {en} } @article{GelssKlusSchusteretal.2021, author = {Gelss, Patrick and Klus, Stefan and Schuster, Ingmar and Sch{\"u}tte, Christof}, title = {Feature space approximation for kernel-based supervised learning}, volume = {221}, journal = {Knowledge-Based Sytems}, publisher = {Elsevier}, doi = {https://doi.org/10.1016/j.knosys.2021.106935}, year = {2021}, language = {en} } @article{LiangPiaoBeuscheletal.2021, author = {Liang, YongTian and Piao, Chengji and Beuschel, Christine B. and Toppe, David and Kollipara, Laxmikanth and Bogdanow, Boris and Maglione, Marta and L{\"u}tzkendorf, Janine and See, Jason Chun Kit and Huang, Sheng and Conrad, Tim and Kintscher, Ulrich and Madeo, Frank and Liu, Fan and Sickmann, Albert and Sigrist, Stephan J.}, title = {eIF5A hypusination, boosted by dietary spermidine, protects from premature brain aging and mitochondrial dysfunction}, volume = {35}, journal = {Cell Reports}, number = {2}, doi = {10.1016/j.celrep.2021.108941}, year = {2021}, language = {de} } @article{MelnykMontavonKlusetal.2020, author = {Melnyk, Kateryna and Montavon, Gr{\`e}goire and Klus, Stefan and Conrad, Tim}, title = {Graph Kernel Koopman Embedding for Human Microbiome Analysis}, volume = {5}, journal = {Applied Network Science}, number = {96}, doi = {10.1007/s41109-020-00339-2}, year = {2020}, abstract = {More and more diseases have been found to be strongly correlated with disturbances in the microbiome constitution, e.g., obesity, diabetes, or some cancer types. Thanks to modern high-throughput omics technologies, it becomes possible to directly analyze human microbiome and its influence on the health status. Microbial communities are monitored over long periods of time and the associations between their members are explored. These relationships can be described by a time-evolving graph. In order to understand responses of the microbial community members to a distinct range of perturbations such as antibiotics exposure or diseases and general dynamical properties, the time-evolving graph of the human microbial communities has to be analyzed. This becomes especially challenging due to dozens of complex interactions among microbes and metastable dynamics. The key to solving this problem is the representation of the time-evolving graphs as fixed-length feature vectors preserving the original dynamics. We propose a method for learning the embedding of the time-evolving graph that is based on the spectral analysis of transfer operators and graph kernels. We demonstrate that our method can capture temporary changes in the time-evolving graph on both synthetic data and real-world data. Our experiments demonstrate the efficacy of the method. Furthermore, we show that our method can be applied to human microbiome data to study dynamic processes.}, language = {en} } @article{IravaniConrad2023, author = {Iravani, Sahar and Conrad, Tim}, title = {An Interpretable Deep Learning Approach for Biomarker Detection in LC-MS Proteomics Data}, volume = {20}, journal = {IEEE/ACM Transactions on Computational Biology and Bioinformatics}, number = {1}, doi = {10.1109/tcbb.2022.3141656}, pages = {151 -- 161}, year = {2023}, abstract = {Analyzing mass spectrometry-based proteomics data with deep learning (DL) approaches poses several challenges due to the high dimensionality, low sample size, and high level of noise. Additionally, DL-based workflows are often hindered to be integrated into medical settings due to the lack of interpretable explanation. We present DLearnMS, a DL biomarker detection framework, to address these challenges on proteomics instances of liquid chromatography-mass spectrometry (LC-MS) - a well-established tool for quantifying complex protein mixtures. Our DLearnMS framework learns the clinical state of LC-MS data instances using convolutional neural networks. Based on the trained neural networks, we show how biomarkers can be identified using layer-wise relevance propagation. This enables detecting discriminating regions of the data and the design of more robust networks. One of the main advantages over other established methods is that no explicit preprocessing step is needed in our DLearnMS framework. Our evaluation shows that DLearnMS outperforms conventional LC-MS biomarker detection approaches in identifying fewer false positive peaks while maintaining a comparable amount of true positives peaks.}, language = {en} } @article{RamsConrad2022, author = {Rams, Mona and Conrad, Tim}, title = {Dictionary learning allows model-free pseudotime estimation of transcriptomics data}, volume = {23}, journal = {BMC Genomics}, publisher = {BioMed Central}, doi = {10.1186/s12864-021-08276-9}, year = {2022}, language = {en} }