TY - JOUR A1 - Sipiran, Ivan A1 - Lazo, Patrick A1 - Lopez, Cristian A1 - Bagewadi, Nihar A1 - Bustos, Benjamin A1 - Dao, Hieu A1 - Gangisetty, Shankar A1 - Hanik, Martin A1 - Ho-Thi, Ngoc-Phuong A1 - Holenderski, Mike A1 - Jarnikov, Dmitri A1 - Labrada, Arniel A1 - Lengauer, Stefan A1 - Licandro, Roxane A1 - Nguyen, Dinh-Huan A1 - Nguyen-Ho, Thang-Long A1 - Pérez Rey, Luis A. A1 - Pham, Bang-Dang A1 - Pham, Minh-Khoi A1 - Preiner, Reinhold A1 - Schreck, Tobias A1 - Trinh, Quoc-Huy A1 - Tonnaer, Loek A1 - von Tycowicz, Christoph A1 - Vu-Le, The-Anh T1 - SHREC 2021: Retrieval of Cultural Heritage Objects JF - Computers and Graphics N2 - This paper presents the methods and results of the SHREC’21 contest on a dataset of cultural heritage (CH) objects. We present a dataset of 938 scanned models that have varied geometry and artistic styles. For the competition, we propose two challenges: the retrieval-by-shape challenge and the retrieval-by-culture challenge. The former aims at evaluating the ability of retrieval methods to discriminate cultural heritage objects by overall shape. The latter focuses on assessing the effectiveness of retrieving objects from the same culture. Both challenges constitute a suitable scenario to evaluate modern shape retrieval methods in a CH domain. Ten groups participated in the contest: thirty runs were submitted for the retrieval-by-shape task, and twenty-six runs were submitted for the retrieval-by-culture challenge. The results show a predominance of learning methods on image-based multi-view representations to characterize 3D objects. Nevertheless, the problem presented in our challenges is far from being solved. We also identify the potential paths for further improvements and give insights into the future directions of research. Y1 - 2021 U6 - https://doi.org/10.1016/j.cag.2021.07.010 VL - 100 SP - 1 EP - 20 ER - TY - JOUR A1 - Moewis, Philippe A1 - Kaiser, René A1 - Trepczynski, Adam A1 - von Tycowicz, Christoph A1 - Krahl, Leonie A1 - Ilg, Ansgar A1 - Holz, Johannes A1 - Duda, Georg T1 - Patient specific resurfacing implant knee surgery in subjects with early osteoarthritis results in medial pivot and lateral femoral rollback during flexion: A retrospective pilot study JF - Knee Surgery, Sports Traumatology, Arthroscopy N2 - Purpose. Metallic resurfacing implants have been developed for the treatment of early, focal, small, condylar and trochlear osteoarthritis (OA) lesions. They represent an option for patients who are either too young to fulfill the criteria for total knee arthroplasty (TKA) or too old for biological treatment. Although relevant clinical evidence has been collected for different resurfacing types, the in vivo post-operative knee kinematics remains unknown. The present study aims to measure and analyse the knee joint kinematics in subjects with patient-specific Episealer implants Methods. Retrospective study design. Fluoroscopic analyses during high flexion activities (unloaded flexion-extension and loaded lunge) were conducted at >12 months post-surgery in ten Episealer knees. The post-operative knee joint kinematics was compared to equally assessed kinematic from ten healthy knees, twenty G-Curve TKA knees and 10 J-Curve knees. Pre- and postoperative clinical data of the Episealer knees were collected using a visual analog scale (VAS), the EQ 5d Health Questionnaire and the Knee Injury and Osteoarthritis Outcome Score (KOOS). Results. During unloaded flexion-extension and loaded lunge, the medial condyle in the Episealer knees remained relative stationary, indicating a medial pivot, while the lateral condyle translated consistently towards posterior. Similarly, reduced movement of the medial condyle and posterior translation of the lateral condyle was also observed in the healthy knees, although to a lesser extent. In contrast, the kinematics of both TKA cohorts during unloaded flexion-extension showed a tendency towards anterior displacement in the medial compartment, which led to significant differences in comparison with the Episealer knees. In the lateral compartment, a certain degree of femoral rollback was noted in the G-Curve TKA cohort. Improved scores were observed in the Episealer subjects between the preoperative and 1-year postoperative follow-up. Conclusion. At 12 months postsurgery, a physiological-like knee kinematics was observed in the group of patient-specific reconstructed chondral/osteochondral lesions by means of a resurfacing Episealer implant strategy. Considering that these patients are physically active and do not fulfill the criteria for TKA, the group is hard to be compared to TKA patients which usually are less active and more challenging. Nevertheless, the comparison to either healthy knee kinematics as well as to TKA reconstructed knees with different implant designs showed a more physiological-like kinematics in the resurfacing implants that seems more appropriate for such a patient group. Despite positive results, careful clinical follow-up of treated patients is recommended for the long-term OA progression. Further investigations need to be encouraged not only in larger patient groups but also in a prospective manner to assess the pre- to postoperative kinematic changes. Y1 - 2021 U6 - https://doi.org/10.1007/s00167-021-06749-8 ER - TY - THES A1 - Punjabi, Dev T1 - Orientation-invariant Dense Correspondence using Graph Convolutional Neural Networks Y1 - 2021 ER - TY - GEN A1 - Ambellan, Felix A1 - Zachow, Stefan A1 - von Tycowicz, Christoph T1 - Geodesic B-Score for Improved Assessment of Knee Osteoarthritis N2 - Three-dimensional medical imaging enables detailed understanding of osteoarthritis structural status. However, there remains a vast need for automatic, thus, reader-independent measures that provide reliable assessment of subject-specific clinical outcomes. To this end, we derive a consistent generalization of the recently proposed B-score to Riemannian shape spaces. We further present an algorithmic treatment yielding simple, yet efficient computations allowing for analysis of large shape populations with several thousand samples. Our intrinsic formulation exhibits improved discrimination ability over its Euclidean counterpart, which we demonstrate for predictive validity on assessing risks of total knee replacement. This result highlights the potential of the geodesic B-score to enable improved personalized assessment and stratification for interventions. T3 - ZIB-Report - 21-09 KW - Statistical shape analysis KW - Osteoarthritis KW - Geometric statistics KW - Riemannian manifolds Y1 - 2021 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-81930 SN - 1438-0064 ER - TY - JOUR A1 - Melnyk, Kateryna A1 - Montavon, Grègoire A1 - Klus, Stefan A1 - Conrad, Tim T1 - Graph Kernel Koopman Embedding for Human Microbiome Analysis JF - Applied Network Science N2 - 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. Y1 - 2020 U6 - https://doi.org/10.1007/s41109-020-00339-2 VL - 5 IS - 96 ER - TY - JOUR A1 - Iravani, Sahar A1 - Conrad, Tim T1 - An Interpretable Deep Learning Approach for Biomarker Detection in LC-MS Proteomics Data JF - IEEE/ACM Transactions on Computational Biology and Bioinformatics N2 - 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. Y1 - 2023 U6 - https://doi.org/10.1109/tcbb.2022.3141656 VL - 20 IS - 1 SP - 151 EP - 161 ER - TY - JOUR A1 - Rams, Mona A1 - Conrad, Tim T1 - Dictionary learning allows model-free pseudotime estimation of transcriptomics data JF - BMC Genomics Y1 - 2022 U6 - https://doi.org/10.1186/s12864-021-08276-9 VL - 23 PB - BioMed Central ER - TY - JOUR A1 - Fröhler, Bernhard A1 - Elberfeld, Tim A1 - Möller, Torsten A1 - Hege, Hans-Christian A1 - De Beenhouwer, Jan A1 - Sijbers, Jan A1 - Kastner, Johann A1 - Heinzl, Christoph T1 - Analysis and comparison of algorithms for the tomographic reconstruction of curved fibres JF - Nondestructive Testing and Evaluation N2 - We present visual methods for the analysis and comparison of the results of curved fibre reconstruction algorithms, i.e., of algorithms extracting characteristics of curved fibres from X-ray computed tomography scans. In this work, we extend previous methods for the analysis and comparison of results of different fibre reconstruction algorithms or parametrisations to the analysis of curved fibres. We propose fibre dissimilarity measures for such curved fibres and apply these to compare multiple results to a specified reference. We further propose visualisation methods to analyse differences between multiple results quantitatively and qualitatively. In two case studies, we show that the presented methods provide valuable insights for advancing and parametrising fibre reconstruction algorithms, and support in improving their results in characterising curved fibres. Y1 - 2020 U6 - https://doi.org/10.1080/10589759.2020.1774583 VL - 35 IS - 3 SP - 328 EP - 341 ER - TY - THES A1 - Dill, Sabrina T1 - Joint Feature Learning and Classification - Deep Learning for Surgical Phase Detection N2 - In this thesis we investigate the task of automatically detecting phases in surgical workflow in endoscopic video data. For this, we employ deep learning approaches that solely rely on frame-wise visual information, instead of using additional signals or handcrafted features. While previous work has mainly focused on tool presence and temporal information for this task, we reason that additional global information about the context of a frame might benefit the phase detection task. We propose novel deep learning architectures: a convolutional neural network (CNN) based model for the tool detection task only, called Clf-Net, as well as a model which performs joint (context) feature learning and tool classification to incorporate information about the context, which we name Context-Clf-Net. For the phase detection task lower-dimensional feature vectors are extracted, which are used as input to recurrent neural networks in order to enforce temporal constraints. We compare the performance of an online model, which only considers previous frames up to the current time step, to that of an offline model that has access to past and future information. Experimental results indicate that the tool detection task benefits strongly from the introduction of context information, as we outperform both Clf-Net results and stateof-the-art methods. Regarding the phase detection task our results do not surpass state-of-the-art methods. Furthermore, no improvement of using features learned by the Context-Clf-Net is observed in the phase detection task for both online and offline versions Y1 - 2018 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-81745 ER - TY - JOUR A1 - Weimann, K. A1 - Conrad, Tim T1 - Transfer Learning for ECG Classification JF - Scientific Reports N2 - Remote monitoring devices, which can be worn or implanted, have enabled a more effective healthcare for patients with periodic heart arrhythmia due to their ability to constantly monitor heart activity. However, these devices record considerable amounts of electrocardiogram (ECG) data that needs to be interpreted by physicians. Therefore, there is a growing need to develop reliable methods for automatic ECG interpretation to assist the physicians. Here, we use deep convolutional neural networks (CNN) to classify raw ECG recordings. However, training CNNs for ECG classification often requires a large number of annotated samples, which are expensive to acquire. In this work, we tackle this problem by using transfer learning. First, we pretrain CNNs on the largest public data set of continuous raw ECG signals. Next, we finetune the networks on a small data set for classification of Atrial Fibrillation, which is the most common heart arrhythmia. We show that pretraining improves the performance of CNNs on the target task by up to 6.57%, effectively reducing the number of annotations required to achieve the same performance as CNNs that are not pretrained. We investigate both supervised as well as unsupervised pretraining approaches, which we believe will increase in relevance, since they do not rely on the expensive ECG annotations. The code is available on GitHub at https://github.com/kweimann/ecg-transfer-learning. Y1 - 2021 U6 - https://doi.org/10.1038/s41598-021-84374-8 VL - 11 ER - TY - JOUR A1 - Le Duc, Huy A1 - Conrad, Tim T1 - A light-weight and highly flexible software system for analyzing large bio-medical datasets JF - Future Generation Computer Systems Y1 - 2020 ER - TY - JOUR A1 - Juds, Carmen A1 - Schmidt, Johannes A1 - Weller, Michael A1 - Lange, Thorid A1 - Conrad, Tim A1 - Boerner, Hans T1 - Combining Phage Display and Next-generation Sequencing for Materials Sciences: A Case Study on Probing Polypropylene Surfaces JF - Journal of the American Chemical Society N2 - Phage display biopanning with Illumina next-generation sequencing (NGS) is applied to reveal insights into peptide-based adhesion domains for polypropylene (PP). One biopanning round followed by NGS selects robust PP-binding peptides that are not evident by Sanger sequencing. NGS provides a significant statistical base that enables motif analysis, statistics on positional residue depletion/enrichment, and data analysis to suppress false-positive sequences from amplification bias. The selected sequences are employed as water-based primers for PP?metal adhesion to condition PP surfaces and increase adhesive strength by 100\% relative to nonprimed PP. Y1 - 2020 U6 - https://doi.org/10.1021/jacs.0c03482 VL - 142 IS - 24 SP - 10624 EP - 10628 ER - TY - JOUR A1 - Cvetkovic, Nada A1 - Conrad, Tim A1 - Lie, Han Cheng T1 - A Convergent Discretisation Method for Transition Path Theory for Diffusion Processes JF - Multiscale Modeling & Simulation Y1 - 2021 U6 - https://doi.org/10.1137/20M1329354 VL - 19 IS - 1 SP - 242 EP - 266 PB - Society for Industrial and Applied Mathematics ER - TY - JOUR A1 - Grewe, Carl Martin A1 - Liu, Tuo A1 - Kahl, Christoph A1 - Andrea, Hildebrandt A1 - Zachow, Stefan T1 - Statistical Learning of Facial Expressions Improves Realism of Animated Avatar Faces JF - Frontiers in Virtual Reality Y1 - 2021 U6 - https://doi.org/10.3389/frvir.2021.619811 VL - 2 SP - 1 EP - 13 PB - Frontiers ER - TY - THES A1 - Ambellan, Felix T1 - Efficient Riemannian Statistical Shape Analysis with Applications in Disease Assessment N2 - In this work, we address the challenge of developing statistical shape models that account for the non-Euclidean nature inherent to (anatomical) shape variation and at the same time offer fast, numerically robust processing and as much invariance as possible regarding translation and rotation, i.e. Euclidean motion. With the aim of doing that we formulate a continuous and physically motivated notion of shape space based on deformation gradients. We follow two different tracks endowing this differential representation with a Riemannian structure to establish a statistical shape model. (1) We derive a model based on differential coordinates as elements in GL(3)+. To this end, we adapt the notion of bi-invariant means employing an affine connection structure on GL(3)+. Furthermore, we perform second-order statistics based on a family of Riemannian metrics providing the most possible invariance, viz. GL(3)+-left-invariance and O(3)-right-invariance. (2) We endow the differential coordinates with a non-Euclidean structure, that stems from a product Lie group of stretches and rotations. This structure admits a bi-invariant metric and thus allows for a consistent analysis via manifold-valued Riemannian statistics. This work further presents a novel shape representation based on discrete fundamental forms that is naturally invariant under Euclidean motion, namely the fundamental coordinates. We endow this representation with a Lie group structure that admits bi-invariant metrics and therefore allows for consistent analysis using manifold-valued statistics based on the Riemannian framework. Furthermore, we derive a simple, efficient, robust, yet accurate (i.e. without resorting to model approximations) solver for the inverse problem that allows for interactive applications. Beyond statistical shape modeling the proposed framework is amenable for surface processing such as quasi-isometric flattening. Additionally, the last part of the thesis aims on shape-based, continuous disease stratification to provide means that objectify disease assessment over the current clinical practice of ordinal grading systems. Therefore, we derive the geodesic B-score, a generalization of the of the Euclidean B-score, in order to assess knee osteoarthritis. In this context we present a Newton-type fixed point iteration for projection onto geodesics in shape space. On the application side, we show that the derived geodesic B-score features, in comparison to its Euclidean counterpart, an improved predictive performance on assessing the risk of total knee replacement surgery. Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:188-refubium-37016-3 ER - TY - JOUR A1 - Nava-Yazdani, Esfandiar A1 - Hege, Hans-Christian A1 - von Tycowicz, Christoph T1 - A Hierarchical Geodesic Model for Longitudinal Analysis on Manifolds JF - Journal of Mathematical Imaging and Vision N2 - In many applications, geodesic hierarchical models are adequate for the study of temporal observations. We employ such a model derived for manifold-valued data to Kendall's shape space. In particular, instead of the Sasaki metric, we adapt a functional-based metric, which increases the computational efficiency and does not require the implementation of the curvature tensor. We propose the corresponding variational time discretization of geodesics and employ the approach for longitudinal analysis of 2D rat skulls shapes as well as 3D shapes derived from an imaging study on osteoarthritis. Particularly, we perform hypothesis test and estimate the mean trends. Y1 - 2022 U6 - https://doi.org/10.1007/s10851-022-01079-x VL - 64 IS - 4 SP - 395 EP - 407 ER - TY - CHAP A1 - Amiranashvili, Tamaz A1 - Lüdke, David A1 - Li, Hongwei A1 - Menze, Bjoern A1 - Zachow, Stefan T1 - Learning Shape Reconstruction from Sparse Measurements with Neural Implicit Functions T2 - Medical Imaging with Deep Learning N2 - Reconstructing anatomical shapes from sparse or partial measurements relies on prior knowledge of shape variations that occur within a given population. Such shape priors are learned from example shapes, obtained by segmenting volumetric medical images. For existing models, the resolution of a learned shape prior is limited to the resolution of the training data. However, in clinical practice, volumetric images are often acquired with highly anisotropic voxel sizes, e.g. to reduce image acquisition time in MRI or radiation exposure in CT imaging. The missing shape information between the slices prohibits existing methods to learn a high-resolution shape prior. We introduce a method for high-resolution shape reconstruction from sparse measurements without relying on high-resolution ground truth for training. Our method is based on neural implicit shape representations and learns a continuous shape prior only from highly anisotropic segmentations. Furthermore, it is able to learn from shapes with a varying field of view and can reconstruct from various sparse input configurations. We demonstrate its effectiveness on two anatomical structures: vertebra and femur, and successfully reconstruct high-resolution shapes from sparse segmentations, using as few as three orthogonal slices. Y1 - 2022 ER - TY - CHAP A1 - Paskin, Martha A1 - Dean, Mason A1 - Baum, Daniel A1 - von Tycowicz, Christoph T1 - A Kendall Shape Space Approach to 3D Shape Estimation from 2D Landmarks T2 - Computer Vision -- ECCV 2022 N2 - 3D shapes provide substantially more information than 2D images. However, the acquisition of 3D shapes is sometimes very difficult or even impossible in comparison with acquiring 2D images, making it necessary to derive the 3D shape from 2D images. Although this is, in general, a mathematically ill-posed problem, it might be solved by constraining the problem formulation using prior information. Here, we present a new approach based on Kendall’s shape space to reconstruct 3D shapes from single monocular 2D images. The work is motivated by an application to study the feeding behavior of the basking shark, an endangered species whose massive size and mobility render 3D shape data nearly impossible to obtain, hampering understanding of their feeding behaviors and ecology. 2D images of these animals in feeding position, however, are readily available. We compare our approach with state-of-the-art shape-based approaches both on human stick models and on shark head skeletons. Using a small set of training shapes, we show that the Kendall shape space approach is substantially more robust than previous methods and always results in plausible shapes. This is essential for the motivating application in which specimens are rare and therefore only few training shapes are available. Y1 - 2022 U6 - https://doi.org/10.1007/978-3-031-20086-1_21 SP - 363 EP - 379 PB - Springer Nature Switzerland ER - TY - GEN A1 - Paskin, Martha A1 - Baum, Daniel A1 - Dean, Mason N. A1 - von Tycowicz, Christoph T1 - A Kendall Shape Space Approach to 3D Shape Estimation from 2D Landmarks -- Source Code and Data N2 - Source code and novel dataset of basking shark head skeletons facilitating the reproduction of the results presented in 'A Kendall Shape Space Approach to 3D Shape Estimation from 2D Landmarks' - ECCV 2022. Y1 - 2022 U6 - https://doi.org/10.12752/8730 ER - TY - CHAP A1 - Harth, Philipp A1 - Vohra, Sumit A1 - Udvary, Daniel A1 - Oberlaender, Marcel A1 - Hege, Hans-Christian A1 - Baum, Daniel T1 - A Stratification Matrix Viewer for Analysis of Neural Network Data T2 - Eurographics Workshop on Visual Computing for Biology and Medicine (VCBM) N2 - The analysis of brain networks is central to neurobiological research. In this context the following tasks often arise: (1) understand the cellular composition of a reconstructed neural tissue volume to determine the nodes of the brain network; (2) quantify connectivity features statistically; and (3) compare these to predictions of mathematical models. We present a framework for interactive, visually supported accomplishment of these tasks. Its central component, the stratification matrix viewer, allows users to visualize the distribution of cellular and/or connectional properties of neurons at different levels of aggregation. We demonstrate its use in four case studies analyzing neural network data from the rat barrel cortex and human temporal cortex. Y1 - 2022 U6 - https://doi.org/10.2312/vcbm.20221194 CY - Vienna, Austria ER - TY - JOUR A1 - Udvary, Daniel A1 - Harth, Philipp A1 - Macke, Jakob H. A1 - Hege, Hans-Christian A1 - de Kock, Christiaan P. J. A1 - Sakmann, Bert A1 - Oberlaender, Marcel T1 - The Impact of Neuron Morphology on Cortical Network Architecture JF - Cell Reports N2 - The neurons in the cerebral cortex are not randomly interconnected. This specificity in wiring can result from synapse formation mechanisms that connect neurons depending on their electrical activity and genetically defined identity. Here, we report that the morphological properties of the neurons provide an additional prominent source by which wiring specificity emerges in cortical networks. This morphologically determined wiring specificity reflects similarities between the neurons’ axo-dendritic projections patterns, the packing density and cellular diversity of the neuropil. The higher these three factors are the more recurrent is the topology of the network. Conversely, the lower these factors are the more feedforward is the network’s topology. These principles predict the empirically observed occurrences of clusters of synapses, cell type-specific connectivity patterns, and nonrandom network motifs. Thus, we demonstrate that wiring specificity emerges in the cerebral cortex at subcellular, cellular and network scales from the specific morphological properties of its neuronal constituents. Y1 - 2022 U6 - https://doi.org/10.1016/j.celrep.2022.110677 VL - 39 IS - 2 ER - TY - CHAP A1 - Lüdke, David A1 - Amiranashvili, Tamaz A1 - Ambellan, Felix A1 - Ezhov, Ivan A1 - Menze, Bjoern A1 - Zachow, Stefan T1 - Landmark-free Statistical Shape Modeling via Neural Flow Deformations T2 - Medical Image Computing and Computer Assisted Intervention - MICCAI 2022 N2 - Statistical shape modeling aims at capturing shape variations of an anatomical structure that occur within a given population. Shape models are employed in many tasks, such as shape reconstruction and image segmentation, but also shape generation and classification. Existing shape priors either require dense correspondence between training examples or lack robustness and topological guarantees. We present FlowSSM, a novel shape modeling approach that learns shape variability without requiring dense correspondence between training instances. It relies on a hierarchy of continuous deformation flows, which are parametrized by a neural network. Our model outperforms state-of-the-art methods in providing an expressive and robust shape prior for distal femur and liver. We show that the emerging latent representation is discriminative by separating healthy from pathological shapes. Ultimately, we demonstrate its effectiveness on two shape reconstruction tasks from partial data. Our source code is publicly available (https://github.com/davecasp/flowssm). Y1 - 2022 U6 - https://doi.org/10.1007/978-3-031-16434-7_44 VL - 13432 PB - Springer, Cham ER - TY - GEN A1 - Sagnol, Guillaume A1 - Hege, Hans-Christian A1 - Weiser, Martin T1 - Using sparse kernels to design computer experiments with tunable precision N2 - Statistical methods to design computer experiments usually rely on a Gaussian process (GP) surrogate model, and typically aim at selecting design points (combinations of algorithmic and model parameters) that minimize the average prediction variance, or maximize the prediction accuracy for the hyperparameters of the GP surrogate. In many applications, experiments have a tunable precision, in the sense that one software parameter controls the tradeoff between accuracy and computing time (e.g., mesh size in FEM simulations or number of Monte-Carlo samples). We formulate the problem of allocating a budget of computing time over a finite set of candidate points for the goals mentioned above. This is a continuous optimization problem, which is moreover convex whenever the tradeoff function accuracy vs. computing time is concave. On the other hand, using non-concave weight functions can help to identify sparse designs. In addition, using sparse kernel approximations drastically reduce the cost per iteration of the multiplicative weights updates that can be used to solve this problem. T3 - ZIB-Report - 16-33 KW - Optimal design of computer experiments KW - Sparse kernels KW - Gaussian Process Y1 - 2016 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-59605 SN - 1438-0064 ER - TY - JOUR A1 - Lelièvre, Tony A1 - Zhang, Wei T1 - Pathwise estimates for effective dynamics: the case of nonlinear vectorial reaction coordinates JF - Multiscale Modeling and Simulation N2 - Effective dynamics using conditional expectation was proposed in [F. Legoll and T. Lelièvre, Nonlinearity, 2010] to approximate the essential dynamics of high-dimensional diffusion processes along a given reaction coordinate. The approximation error of the effective dynamics when it is used to approximate the behavior of the original dynamics has been considered in recent years. As a continuation of the previous work [F. Legoll, T. Lelièvre, and S. Olla, Stoch. Process. Appl, 2017], in this paper we obtain pathwise estimates for effective dynamics when the reaction coordinate function is either nonlinear or vector-valued. Y1 - 2018 U6 - https://doi.org/10.1137/18M1186034 IS - 17 SP - 1019 EP - 1051 ER - TY - JOUR A1 - Zhang, Wei T1 - Some new results on relative entropy production, time reversal, and optimal control of time-inhomogeneous diffusion processes JF - Journal of Mathematical Physics N2 - This paper studies time-inhomogeneous nonequilibrium diffusion processes, including both Brownian dynamics and Langevin dynamics. We derive upper bounds of the relative entropy production of the time-inhomogeneous process with respect to the transient invariant probability measures. We also study the time reversal of the reverse process in Crooks' fluctuation theorem. We show that the time reversal of the reverse process coincides with the optimally controlled forward process that leads to zero variance importance sampling estimator based on Jarzynski's equality. Y1 - 2021 U6 - https://doi.org/10.1063/5.0038740 VL - 62 IS - 4 ER - TY - JOUR A1 - Zhang, Wei A1 - Klus, Stefan A1 - Conrad, Tim A1 - Schütte, Christof T1 - Learning chemical reaction networks from trajectory data JF - SIAM Journal on Applied Dynamical Systems (SIADS) N2 - We develop a data-driven method to learn chemical reaction networks from trajectory data. Modeling the reaction system as a continuous-time Markov chain and assuming the system is fully observed,our method learns the propensity functions of the system with predetermined basis functions by maximizing the likelihood function of the trajectory data under l^1 sparse regularization. We demonstrate our method with numerical examples using synthetic data and carry out an asymptotic analysis of the proposed learning procedure in the infinite-data limit. Y1 - 2019 U6 - https://doi.org/10.1137/19M1265880 VL - 18 IS - 4 SP - 2000 EP - 2046 ER - TY - CHAP A1 - Iravani, Sahar A1 - Conrad, Tim ED - Holzinger, A. ED - Kieseberg, P. ED - Tjoa, A. ED - Weippl, E. T1 - Deep Learning for Proteomics Data for Feature Selection and Classification T2 - Machine Learning and Knowledge Extraction. CD-MAKE 2019 Y1 - 2019 U6 - https://doi.org/10.1007/978-3-030-29726-8_19 VL - 11713 PB - Springer, Cham ER - TY - JOUR A1 - Zhang, Wei A1 - Hartmann, Carsten A1 - von Kleist, Max T1 - Optimal control of Markov jump processes: Asymptotic analysis, algorithms and applications to the modeling of chemical reaction systems JF - Communications in Mathematical Sciences N2 - Markov jump processes are widely used to model natural and engineered processes. In the context of biological or chemical applications one typically refers to the chemical master equation (CME), which models the evolution of the probability mass of any copy-number combination of the interacting particles. When many interacting particles (“species”) are considered, the complexity of the CME quickly increases, making direct numerical simulations impossible. This is even more problematic when one aims at controlling the Markov jump processes defined by the CME. In this work, we study both open loop and feedback optimal control problems of the Markov jump processes in the case that the controls can only be switched at fixed control stages. Based on Kurtz’s limit theorems, we prove the convergence of the respective control value functions of the underlying Markov decision problem as the copy numbers of the species go to infinity. In the case of the optimal control problem on a finite time-horizon, we propose a hybrid control policy algorithm to overcome the difficulties due to the curse of dimensionality when the copy number of the involved species is large. Two numerical examples demonstrate the suitability of both the analysis and the proposed algorithms. Y1 - 2018 U6 - https://doi.org/10.4310/CMS.2018.v16.n2.a1 SP - 293 EP - 331 ER - TY - JOUR A1 - Sharma, Upanshu A1 - Zhang, Wei T1 - Non-reversible sampling schemes on submanifolds JF - SIAM Journal on Numerical Analysis N2 - Calculating averages with respect to probability measures on submanifolds is often necessary in various application areas such as molecular dynamics, computational statistical mechanics and Bayesian statistics. In recent years, various numerical schemes have been proposed in the literature to study this problem based on appropriate reversible constrained stochastic dynamics. In this paper we present and analyse a non-reversible generalisation of the projection-based scheme developed by one of the authors [ESAIM: M2AN, 54 (2020), pp. 391-430]. This scheme consists of two steps - starting from a state on the submanifold, we first update the state using a non-reversible stochastic differential equation which takes the state away from the submanifold, and in the second step we project the state back onto the manifold using the long-time limit of a ordinary differential equation. We prove the consistency of this numerical scheme and provide quantitative error estimates for estimators based on finite-time running averages. Furthermore, we present theoretical analysis which shows that this scheme outperforms its reversible counterpart in terms of asymptotic variance. We demonstrate our findings on an illustrative test example. Y1 - 2020 U6 - https://doi.org/10.1137/20M1378752 VL - 59 IS - 6 SP - 2989 EP - 3031 ER - TY - JOUR A1 - Zhang, Wei T1 - Ergodic SDEs on submanifolds and related numerical sampling schemes JF - ESAIM: Mathematical Modelling and Numerical Analysis N2 - In many applications, it is often necessary to sample the mean value of certain quantity with respect to a probability measure $\mu$ on the level set of a smooth function ξ:R^d→R^k, 1≤k