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arXiv 2021年

作者： Ahuja, K. Endtmayer, B. Steinbach, M.C. Wick, Thomas Discipline of Computer Science and Engineering Indian Institute of Technology Indore India Leibniz Universität Hannover Institut für Angewandte Mathematik Welfengarten 1 Hannover30167 Germany Leibniz Universität Hannover Germany Université Paris-Saclay ENS Paris-Saclay LMT - Laboratoire de Mécanique et Technologie Gif-sur-Yvette91190 France Johannes Kepler University Linz Doctoral Program on Computational Mathematics Altenbergerstr. 69 LinzA-4040 Austria Austrian Academy of Sciences Johann Radon Institute for Computational and Applied Mathematics Altenbergerstr. 69 LinzA-4040 Austria

In this work, we consider multigoal-oriented error estimation for stationary fluid-structure interaction. The problem is formulated within a variational-monolithic setting using arbitrary Lagrangian-Eulerian coordinates. Employing the dual-weighted residual method for goal-oriented a posteriori error estimation, adjoint sensitivities are required. For multigoal-oriented error estimation, a combined functional is formulated such that several quantities of interest are controlled simultaneously. As localization technique for mesh refinement we employ a partition-of-unity. Our algorithmic developments are substantiated with several numerical tests such as an elastic lid-driven cavity with two goal functionals, an elastic bar in a chamber with two goal functionals, and the FSI-1 benchmark with three goal *** Codes 65N30, 65N50, 74F10 © 2021, CC BY-NC-ND.

关键词： Fluid structure interaction

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Prediction of protein subcellular localization in single cells

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Nature Methods 2025年 1-11页

作者： Zhang, Xinyi Tseo, Yitong Bai, Yunhao Chen, Fei Uhler, Caroline Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology Cambridge MA United States Eric and Wendy Schmidt Center Broad Institute of MIT and Harvard Cambridge MA United States Computational and Systems Biology Program Massachusetts Institute of Technology Cambridge MA United States Broad Institute of MIT and Harvard Cambridge MA United States Department of Stem Cell and Regenerative Biology Harvard University Cambridge MA United States

The subcellular localization of a protein is important for its function, and its mislocalization is linked to numerous diseases. Existing datasets capture limited pairs of proteins and cell lines, and existing protein localization prediction models either miss cell-type specificity or cannot generalize to unseen proteins. Here we present a method for Prediction of Unseen Proteins’ Subcellular localization (PUPS). PUPS combines a protein language model and an image inpainting model to utilize both protein sequence and cellular images. We demonstrate that the protein sequence input enables generalization to unseen proteins, and the cellular image input captures single-cell variability, enabling cell-type-specific predictions. Experimental validation shows that PUPS can predict protein localization in newly performed experiments outside the Human Protein Atlas used for training. Collectively, PUPS provides a framework for predicting differential protein localization across cell lines and single cells within a cell line, including changes in protein localization driven by mutations. © The Author(s), under exclusive licence to Springer Nature America, Inc. 2025.

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Performance Analysis and Optimization of the Vector-Kronecker Product Multiplication

Performance Analysis and Optimization of the Vector-Kronecke...

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International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD)

作者： Alexandre Azevedo Cristiana Bentes Maria Clicia Castro Claude Tadonki Computational Sciences Program State University of Rio de Janeiro Department of Systems Engineering State University of Rio de Janeiro Department of Informatics and Computer Science State University of Rio de Janeiro CRI (Centre de Recherche en Informatique) MINES ParisTech

ISBN: (数字)9781728199245

ISBN: (纸本)9781728199252

The Kronecker product, also called tensor product, is a fundamental matrix algebra operation, used to model complex systems using structured descriptions. This operation needs to be computed efficiently, since it is a critical kernel for iterative algorithms. In this work, we focus on the vector-kronecker product operation, where we present an in-depth performance analysis of a sequential and a parallel algorithm previously proposed. Based on this analysis, we proposed three optimizations: changing the memory access pattern, reducing load imbalance and manually vectorizing some portions of the code with Intel SSE4.2 intrinsics. The obtained results show better cache usage and load balance, thus improving the performance, especially for larger matrices.

关键词： Complexity theory Optimization program processors computational modeling Tensors Parallel algorithms Scalability

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Generative models of simultaneously heavy-tailed distributions of interevent times on nodes and edges

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Physical Review E 2020年第5期102卷 052303-052303页

作者： Elohim Fonseca dos Reis Aming Li Naoki Masuda Department of Mathematics State University of New York at Buffalo Buffalo New York 14260 USA Department of Zoology University of Oxford Oxford OX1 3PS United Kingdom Department of Biochemistry University of Oxford Oxford OX1 3QU United Kingdom Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260 USA Faculty of Science and Engineering Waseda University 169-8555 Tokyo Japan

Intervals between discrete events representing human activities, as well as other types of events, often obey heavy-tailed distributions, and their impacts on collective dynamics on networks such as contagion processes have been intensively studied. The literature supports that such heavy-tailed distributions are present for interevent times associated with both individual nodes and individual edges in networks. However, the simultaneous presence of heavy-tailed distributions of interevent times for nodes and edges is a nontrivial phenomenon, and its origin has been elusive. In the present study, we propose a generative model and its variants to explain this phenomenon. We assume that each node independently transits between a high-activity and low-activity state according to a continuous-time two-state Markov process and that, for the main model, events on an edge occur at a high rate if and only if both end nodes of the edge are in the high-activity state. In other words, two nodes interact frequently only when both nodes prefer to interact with others. The model produces distributions of interevent times for both individual nodes and edges that resemble heavy-tailed distributions across some scales. It also produces positive correlation in consecutive interevent times, which is another stylized observation for empirical data of human activity. We expect that our modeling framework provides a useful benchmark for investigating dynamics on temporal networks driven by non-Poissonian event sequences.

关键词： Network structure Social networks Stochastic networks Network Models

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computational Identification and Experimental Demonstration of High-Performance Methane Sorbents

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Angewandte Chemie 2022年第25期134卷

作者： Dr. Karabi Nath Dr. Alauddin Ahmed Prof. Dr. Donald J. Siegel Prof. Dr. Adam J. Matzger Department of Chemistry and Macromolecular Science and Engineering Program University of Michigan 930 North University Avenue Ann Arbor MI 48109 USA Mechanical Engineering Department University of Michigan Ann Arbor MI 48109 USA Materials Science and Engineering Applied Physics Program and University of Michigan Energy Institute University of Michigan Ann Arbor MI 48109 USA Current address: Walker Department of Mechanical Engineering Texas Materials Institute and Oden Institute for Computational Engineering and Sciences University of Texas at Austin 204 E. Dean Keeton Street ETC II 5.160 Austin TX 78712-1591 USA

Remarkable methane uptake is demonstrated experimentally in three metal-organic frameworks (MOFs) identified by computational screening: UTSA-76, UMCM-152 and DUT-23-Cu. These MOFs outperform the benchmark sorbent, HKUST-1, both volumetrically and gravimetrically, under a pressure swing of 80 to 5 bar at 298 K. Although high uptake at elevated pressure is critical for achieving this performance, a low density of high-affinity sites (coordinatively unsaturated metal centers) also contributes to a more complete release of stored gas at low pressure. The identification of these MOFs facilitates the efficient storage of natural gas via adsorption and provides further evidence of the utility of computational screening in identifying overlooked sorbents.

关键词： computational Screening Deliverable Capacity Interatomic Potentials Metal Organic Framework (MOF) Methane Storage

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Exponential acceleration of macroscopic quantum tunneling in a Floquet Ising model

arXiv

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arXiv 2023年

作者： Grattan, George Barton, Brandon A. Feeney, Sean Mossi, Gianni Patnaik, Pratik Sagal, Jacob C. Carr, Lincoln D. Oganesyan, Vadim Kapit, Eliot Quantum Engineering Program Colorado School of Mines 1523 Illinois St CO Golden80401 United States Department of Computer Science Colorado School of Mines 1500 Illinois St CO Golden80401 United States Department of Applied Mathematics and Statistics Colorado School of Mines 1500 Illinois St CO Golden80401 United States Department of Physics Colorado School of Mines 1523 Illinois St CO Golden80401 United States KBR Inc. 601 Jefferson St. HoustonTX77002 United States NASA Ames Research Center Moffett FieldCA94035 United States Department of Physics and Astronomy College of Staten Island CUNY Staten IslandNY10314 United States Physics program and Initiative for the Theoretical Sciences The Graduate Center CUNY New YorkNY10016 United States Center for Computational Quantum Physics Flatiron Institute 162 5th Avenue New YorkNY10010 United States

The exponential suppression of macroscopic quantum tunneling (MQT) in the number of elements to be reconfigured is an essential element of broken symmetry phases. Slow MQT is also a core bottleneck in quantum algorithms, such as traversing an energy landscape in optimization, and adiabatic state preparation more generally. In this work, we demonstrate the possibility to accelerate MQT through Floquet engineering with the application of a uniform, high frequency transverse drive field. Using the ferromagnetic phase of the transverse field Ising model in one and two dimensions as a prototypical example, we identify three qualitatively distinct regimes as a function of drive strength: (i) for weak drive, the system exhibits exponentially slow MQT alongside robust magnetic order, as expected;(ii) at intermediate drive strength, we find polynomial decay of rates alongside vanishing magnetic order consistent with critical or paramagnetic state;(iii) at very strong drive strengths both the tunnelling rate and time-averaged magnetic order remain finite with increasing system size. We support these claims with extensive full wavefunction and matrix-product state numerical simulations, and theoretical analysis. An experimental test of these results presents a technologically important and novel scientific question accessible on NISQ-era quantum computers. © 2023, CC BY.

关键词： Ising model

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Improved Accuracy of Cardiac Tissue-Level Simulations by Considering Membrane Resistance as a Cellular-Level Optimization Objective

Improved Accuracy of Cardiac Tissue-Level Simulations by Con...

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Annual International Conference of the IEEE engineering in Medicine and Biology Society (EMBC)

作者： E. Pouranbarani L. A. Berg R. S. Oliveira R. W. dos Santos A. Nygren Department of Electrical and Computer Engineering University of Calgary Alberta Canada Department of Computer Science and the Graduate Program of Computational Modeling Federal University of Juiz de Fora Juiz de Fora Brazil Department of Computer Science University of São João del-Rei São João del-Rei Brazil

ISBN: (数字)9781728119908

ISBN: (纸本)9781728119915

Cardiac cellular models are utilized as the building blocks for tissue simulation. One of the imprecisions of conventional cellular modeling, especially when the models are used in tissue-level modeling, stems from the mere consideration of cellular properties (e.g., action potential shape) in parameter tuning of the model. In our previous work, we put forward an accurate framework in which membrane resistance (R m ) reflecting inter-cellular characteristics, i.e., electrotonic effects, was considered alongside cellular features in cellular model fitting. This paper, for the first time, examines the hypothesis that considering R m as an additional optimization objective improves the accuracy of tissue-level modeling. To study this hypothesis, after cellular-level optimization of a well-known model, source-sink mismatch configurations in a 2-dimensional model are investigated. The results demonstrate that including R m in the optimization protocol yields a substantial improvement in the relative error of the critical transition border which is defined as the minimum window size between source and sink that wave propagates. Model developers can utilize the proposed concept during parameter tuning to increase the accuracy of models.

关键词： Mathematical model Optimization computational modeling Resistance Tuning Fitting Protocols

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Phage therapy

NATURE REVIEWS METHODS PRIMERS

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NATURE REVIEWS METHODS PRIMERS 2025年第1期5卷 1页

作者： [Anonymous] Human Microbiome Research Program Department of Bacteriology and Immunology Faculty of Medicine University of Helsinki Helsinki Finland European Society of Clinical Microbiology and Infectious Diseases (ESCMID) Study Group for Non-traditional Antibacterial Therapy (ESGNTA) Basel Switzerland Institute of Biomedical and Oral Research (IBOR) Faculty of Dental Medicine Hebrew University of Jerusaleum Jerusalem Israel The Israeli Phage Center (IPTC) of the Hebrew University and Hadassah Medical Center Jerusalem Israel Department of Clinical Microbiology and Infectious Diseases Hadassah–Hebrew University Medical Center Jerusalem Jerusalem Israel Laboratory of Gene Technology Department of Biosystems KU Leuven Leuven Belgium Leicester Centre for Phage Research Department of Genetics and Genome Biology University of Leicester Leicester UK Center for Evolutionary Hologenomics Globe Institute University of Copenhagen Copenhagen Denmark Centre of Excellence for Omics-Driven Computational Biodiscovery (COMBio) AIMST University Bedong Kedah Malaysia Laboratory of Phage Molecular Biology Institute of Immunology and Experimental Therapy Wrocław Poland Wrocław University of Science and Technology Faculty of Medicine Wrocław Poland Department of Biological Sciences University of Pittsburgh Pittsburgh PA USA Laboratory for Molecular and Cellular Technology Queen Astrid Military Hospital Brussels Belgium Department of Biological and Environmental Science Nanoscience Center University of Jyväskylä Jyväskylä Finland Chemical Engineering Department Loughborough University Loughborough UK

Bacteriophage (phages) are viruses that exclusively use bacterial cells for propagation, killing the bacterial host in the process. In phage therapy, phages are used to reduce bacterial numbers, thereby curing bacterial infections. Although this principle is conceptually straightforward, its practical application faces several hurdles. In this Primer, the practical aspects of phage therapy are outlined. We introduce the microbiological methods used to prepare and characterize phages and elucidate their interactions with bacteria. The discussion covers how the information in complete phage genome sequences is used, along with how RNA sequencing can enhance our understanding of phage biology. Selection parameters for therapeutic phages for clinical applications and key elements in industrial-scale phage production are provided. A summary of clinical trials both past and present, phage administration and dosing issues is analysed, as well as limitations associated with phage therapy and mitigation strategies. Finally, we speculate on the future of phage therapy.

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Concurrency measures in the era of temporal network epidemiology: A review

arXiv

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arXiv 2020年

作者： Masuda, Naoki Miller, Joel C. Holme, Petter Department of Mathematics State University of New York Buffalo United States Computational and Data-Enabled Science and Engineering Program State University of New York Buffalo United States School of Engineering and Mathematical Sciences La Trobe University Australia Institute of Innovative Research Tokyo Institute of Technology Yokohama226-8503 Japan

Diseases spread over temporal networks of interaction events between individuals. Structures of these temporal networks hold the keys to understanding epidemic propagation. One early concept of the literature to aid in discussing these structures is concurrency-quantifying individuals' tendency to form time-overlapping "partnerships". Although conflicting evaluations and an overabundance of operational definitions have marred the history of concurrency, it remains important, especially in the area of sexually transmitted infections. Today, much of theoretical epidemiology uses more direct models of contact patterns, and there is an emerging body of literature trying to connect methods to the concurrency literature. In this review, we will cover the development of the concept of concurrency and these new approaches. © 2020, CC BY.

关键词： Epidemiology

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Waiting-time paradox in 1922

arXiv

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arXiv 2020年

作者： Masuda, Naoki Hiraoka, Takayuki Department of Mathematics University at Buffalo State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York BuffaloNY14260-5030 United States Department of Computer Science Aalto University Espoo00076 Finland

We present an English translation and discussion of an essay that a Japanese physicist, Torahiko Terada, wrote in 1922. In the essay, he described the waiting-time paradox, also called the bus paradox, which is a known mathematical phenomenon in queuing theory, stochastic processes, and modern temporal network analysis. He also observed and analyzed data on Tokyo City trams to verify the relevance of the waiting-time paradox to busy passengers in Tokyo at the time. This essay seems to be one of the earliest documentations of the waiting-time paradox in a sufficiently scientific manner. Copyright © 2020, The Authors. All rights reserved.

关键词： Queueing theory

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