TY - JOUR A1 - Avalos-Ovando, Oscar A1 - Santiago, Eva Yazmin A1 - Movsesyan, Artur A1 - Kong, Xiang-Tian A1 - Yu, Peng A1 - Besteiro, Lucas V. A1 - Khosravi Khorashad, Larousse A1 - Okamoto, Hiromi A1 - Slocik, Joseph M. A1 - Correa-Duarte, Miguel A1 - Comesana-Hermo, Miguel A1 - Liedl, Tim A1 - Markovich, Gil A1 - Burger, Sven A1 - Govorov, Alexander O. T1 - Chiral Bioinspired Plasmonics: A Paradigm Shift for Optical Activity and Photochemistry JF - ACS Photon. Y1 - 2022 U6 - https://doi.org/10.1021/acsphotonics.2c00445 VL - 9 SP - 2219 ER - TY - JOUR A1 - Plock, Matthias A1 - Andrle, Kas A1 - Burger, Sven A1 - Schneider, Philipp-Immanuel T1 - Bayesian Target-Vector Optimization for Efficient Parameter Reconstruction JF - Adv. Theory Simul. Y1 - 2022 U6 - https://doi.org/10.1002/adts.202200112 VL - 5 SP - 2200112 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 - JOUR A1 - Obermeier, Patrick E A1 - Heim, Albert A1 - Biere, Barbara A1 - Hage, Elias A1 - Alchikh, Maren A1 - Conrad, Tim A1 - Schweiger, Brunhilde A1 - Rath, Barbara A T1 - Linking digital surveillance and in-depth virology to study clinical patterns of viral respiratory infections in vulnerable patient populations JF - iScience N2 - To improve the identification and management of viral respiratory infections, we established a clinical and virologic surveillance program for pediatric patients fulfilling pre-defined case criteria of influenza-like illness and viral respiratory infections. The program resulted in a cohort comprising 6,073 patients (56% male, median age 1.6 years, range 0–18.8 years), where every patient was assessed with a validated disease severity score at the point-of-care using the ViVI ScoreApp. We used machine learning and agnostic feature selection to identify characteristic clinical patterns. We tested all patients for human adenoviruses, 571 (9%) were positive. Adenovirus infections were particularly common and mild in children ≥1 month of age but rare and potentially severe in neonates: with lower airway involvement, disseminated disease, and a 50% mortality rate (n = 2/4). In one fatal case, we discovered a novel virus … Y1 - 2022 U6 - https://doi.org/10.1016/j.isci.2022.104276 VL - 25 IS - 5 PB - Cell Press ER - TY - JOUR A1 - Hajarolasvadi, Noushin A1 - Sunkara, Vikram A1 - Khavnekar, Sagar A1 - Beck, Florian A1 - Brandt, Robert A1 - Baum, Daniel T1 - Volumetric macromolecule identification in cryo-electron tomograms using capsule networks JF - BMC Bioinformatics N2 - Background: Despite recent advances in cellular cryo-electron tomography (CET), developing automated tools for macromolecule identification in submolecular resolution remains challenging due to the lack of annotated data and high structural complexities. To date, the extent of the deep learning methods constructed for this problem is limited to conventional Convolutional Neural Networks (CNNs). Identifying macromolecules of different types and sizes is a tedious and time-consuming task. In this paper, we employ a capsule-based architecture to automate the task of macro- molecule identification, that we refer to as 3D-UCaps. In particular, the architecture is composed of three components: feature extractor, capsule encoder, and CNN decoder. The feature extractor converts voxel intensities of input sub-tomograms to activities of local features. The encoder is a 3D Capsule Network (CapsNet) that takes local features to generate a low-dimensional representation of the input. Then, a 3D CNN decoder reconstructs the sub-tomograms from the given representation by upsampling. Results: We performed binary and multi-class localization and identification tasks on synthetic and experimental data. We observed that the 3D-UNet and the 3D-UCaps had an F1−score mostly above 60% and 70%, respectively, on the test data. In both network architectures, we observed degradation of at least 40% in the F1-score when identifying very small particles (PDB entry 3GL1) compared to a large particle (PDB entry 4D8Q). In the multi-class identification task of experimental data, 3D-UCaps had an F1-score of 91% on the test data in contrast to 64% of the 3D-UNet. The better F1-score of 3D-UCaps compared to 3D-UNet is obtained by a higher precision score. We speculate this to be due to the capsule network employed in the encoder. To study the effect of the CapsNet-based encoder architecture further, we performed an ablation study and perceived that the F1-score is boosted as network depth is increased which is in contrast to the previously reported results for the 3D-UNet. To present a reproducible work, source code, trained models, data as well as visualization results are made publicly available. Conclusion: Quantitative and qualitative results show that 3D-UCaps successfully perform various downstream tasks including identification and localization of macro- molecules and can at least compete with CNN architectures for this task. Given that the capsule layers extract both the existence probability and the orientation of the molecules, this architecture has the potential to lead to representations of the data that are better interpretable than those of 3D-UNet. Y1 - 2022 U6 - https://doi.org/10.1186/s12859-022-04901-w VL - 23 IS - 360 ER - TY - JOUR A1 - Bonami, Pierre A1 - Gleixner, Ambros A1 - Linderoth, Jeff A1 - Misener, Ruth T1 - Designing and Implementing Algorithms for Mixed-Integer Nonlinear Optimization (Dagstuhl Seminar 18081) JF - Dagstuhl Reports N2 - Mathematical models for optimal decisions often require both nonlinear and discrete components. These mixed-integer nonlinear programs (MINLP) may be used to optimize the energy use of large industrial plants, integrate renewable sources into energy networks, design biological and biomedical systems, and address numerous other applications of societal importance. The first MINLP algorithms and software were designed by application engineers. While these efforts initially proved useful, scientists, engineers, and practitioners have realized that a transformational shift in technology will be required for MINLP to achieve its full potential. MINLP has transitioned to a forefront position in computer science, with researchers actively developing MINLP theory, algorithms, and implementations. Even with their concerted effort, algorithms and available software are often unable to solve practically-sized instances of these important models. Current obstacles include characterizing the computability boundary, effectively exploiting known optimization technologies for specialized classes of MINLP, and effectively using logical formulas holistically throughout algorithms. Y1 - 2018 U6 - https://doi.org/10.4230/DagRep.8.2.64 VL - 8 IS - 2 SP - 64 EP - 87 ER - TY - JOUR A1 - Müller, Benjamin A1 - Muñoz, Gonzalo A1 - Gasse, Maxime A1 - Gleixner, Ambros A1 - Lodi, Andrea A1 - Serrano, Felipe T1 - On generalized surrogate duality in mixed-integer nonlinear programming JF - Mathematical Programming N2 - The most important ingredient for solving mixed-integer nonlinear programs (MINLPs) to global ϵ-optimality with spatial branch and bound is a tight, computationally tractable relaxation. Due to both theoretical and practical considerations, relaxations of MINLPs are usually required to be convex. Nonetheless, current optimization solvers can often successfully handle a moderate presence of nonconvexities, which opens the door for the use of potentially tighter nonconvex relaxations. In this work, we exploit this fact and make use of a nonconvex relaxation obtained via aggregation of constraints: a surrogate relaxation. These relaxations were actively studied for linear integer programs in the 70s and 80s, but they have been scarcely considered since. We revisit these relaxations in an MINLP setting and show the computational benefits and challenges they can have. Additionally, we study a generalization of such relaxation that allows for multiple aggregations simultaneously and present the first algorithm that is capable of computing the best set of aggregations. We propose a multitude of computational enhancements for improving its practical performance and evaluate the algorithm’s ability to generate strong dual bounds through extensive computational experiments. Y1 - 2022 U6 - https://doi.org/10.1007/s10107-021-01691-6 VL - 192 IS - 1 SP - 89 EP - 118 ER - TY - JOUR A1 - Binkowski, Felix A1 - Betz, Fridtjof A1 - Hammerschmidt, Martin A1 - Schneider, Philipp-Immanuel A1 - Zschiedrich, Lin A1 - Burger, Sven T1 - Computation of eigenfrequency sensitivities using Riesz projections for efficient optimization of nanophotonic resonators JF - Commun. Phys. Y1 - 2022 U6 - https://doi.org/10.1038/s42005-022-00977-1 VL - 5 SP - 202 ER - TY - JOUR A1 - Movsesyan, Artur A1 - Santiago, Eva Yazmin A1 - Burger, Sven A1 - Correa-Duarte, Miguel A1 - Besteiro, Lucas V. A1 - Wang, Zhiming A1 - Govorov, Alexander O. T1 - Plasmonic nanocrystals with complex shapes for photocatalysis and growth: Contrasting anisotropic hot-electron generation with the photothermal effect JF - Adv. Opt. Mater. Y1 - 2022 U6 - https://doi.org/10.1002/adom.202102663 VL - 10 SP - 2102663 ER - TY - GEN A1 - Colom, Remi A1 - Binkowski, Felix A1 - Betz, Fridtjof A1 - Kivshar, Yuri A1 - Burger, Sven T1 - Source code and simulation results for nanoantennas supporting an enhanced Purcell factor due to interfering resonances T2 - Zenodo Y1 - 2022 U6 - https://doi.org/10.5281/zenodo.6565850 ER -