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arXiv 2025年

作者： Sun, Yingying Jun, A. Liu, Zhiwei Sun, Rui Qian, Liujia Payne, Samuel H. Bittremieux, Wout Ralser, Markus Li, Chen Chen, Yi Dong, Zhen Perez-Riverol, Yasset Khan, Asif Sander, Chris Aebersold, Ruedi Vizcaíno, Juan Antonio Krieger, Jonathan R. Yao, Jianhua Wen, Han Zhang, Linfeng Zhu, Yunping Xuan, Yue Sun, Benjamin Boyang Qiao, Liang Hermjakob, Henning Tang, Haixu Gao, Huanhuan Deng, Yamin Zhong, Qing Chang, Cheng Bandeira, Nuno Li, Ming Weinan, E. Sun, Siqi Yang, Yuedong Omenn, Gilbert S. Zhang, Yue Xu, Ping Fu, Yan Liu, Xiaowen Overall, Christopher M. Wang, Yu Deutsch, Eric W. Chen, Luonan Cox, Jürgen Demichev, Vadim He, Fuchu Huang, Jiaxing Jin, Huilin Liu, Chao Li, Nan Luan, Zhongzhi Song, Jiangning Yu, Kaicheng Wan, Wanggen Wang, Tai Zhang, Kang Zhang, Le Bell, Peter A. Mann, Matthias Zhang, Bing Guo, Tiannan Affiliated Hangzhou First People’s Hospital State Key Laboratory of Medical Proteomics School of Medicine Westlake University Zhejiang Province Hangzhou China Westlake Center for Intelligent Proteomics Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Province Hangzhou China Biology Department Brigham Young University ProvoUT84602 United States Department of Computer Science University of Antwerp Antwerp2020 Belgium Department of Biochemistry CharitéUniversitätsmedizin Berlin Berlin Germany Biomedicine Discovery Institute Department of Biochemistry and Molecular Biology Monash University MelbourneVICVIC 3800 Australia Wellcome Genome Campus Hinxton CambridgeCB10 1SD United Kingdom Harvard Medical School Ludwig Center at Harvard United States Harvard Medical School Broad Institute Ludwig Center at Harvard Dana-Farber Cancer Institute United States Department of Biology Institute of Molecular Systems Biology ETH Zürich Zürich Switzerland Bruker Ltd. MiltonONL9T 6P4 Canada AI for Life Sciences Lab Tencent Shenzhen518057 China State Key Laboratory of Medical Proteomics AI for Science Institute Beijing100080 China Beijing Institute of Lifeomics Beijing102206 China Thermo Fisher Scientific GmbH Hanna-Kunath Str. 11 Bremen28199 Germany Informatics and Predictive Sciences Research Bristol Myers Squibb United States Department of Chemistry Fudan University Songhu Road 2005 Shanghai200438 China Department of Computer Science Luddy School of Informatics Computing and Engineering Indiana University IN47408 United States ProCan® Children’s Medical Research Institute Faculty of Medicine and Health The University of Sydney WestmeadNSW Australia La Jolla CA United States Central China Institute of Artificial Intelligence University of Waterloo Canada AI for Science Institute Center for Machine Learning Research School of Mathematical Sciences Peking University China Research Institute of Intelligent Complex Systems Fudan U

Artificial intelligence (AI) is transforming scientific research, including proteomics. Advances in mass spectrometry (MS)-based proteomics data quality, diversity, and scale, combined with groundbreaking AI techniques, are unlocking new challenges and opportunities in biological discovery. Here, we highlight key areas where AI is driving innovation, from data analysis to new biological insights. These include developing an AI-friendly ecosystem for proteomics data generation, sharing, and analysis;improving peptide and protein identification and quantification;characterizing protein-protein interactions and protein complexes;advancing spatial and perturbation proteomics;integrating multi-omics data;and ultimately enabling AI-empowered virtual cells. © 2025, CC BY.

关键词： Biotic

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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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Creating expert knowledge by relying on language learners: A generic approach for mass-producing language resources by combining implicit crowdsourcing and language learning 12

Creating expert knowledge by relying on language learners: A...

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12th International Conference on Language Resources and Evaluation, LREC 2020

作者： Nicolas, Lionel Lyding, Verena Borg, Claudia Forascu, Corina Fort, Karën Zdravkova, Katerina Kosem, Iztok Cibej, Jaka Holdt, Špela Arhar Millour, Alice König, Alexander Rodosthenous, Christos Sangati, Federico Ul Hassan, Umair Katinskaia, Anisia Barreiro, Anabela Aparaschivei, Lavinia HaCohen-Kerner, Yaakov Institute for Applied Linguistics Eurac Research Bolzano Italy Faculty of Information and Communication Technology University of Malta Msida Malta Faculty of Computer Science Alexandru Ioan Cuza University of Iasi Romania Sorbonne Université STIH - EA 4509 France Ss. Cyril and Methodius University Faculty of Computer Science and Engineering Macedonia Faculty of Arts University of Ljubljana Slovenia CLARIN ERIC Netherlands Computational Cognition Lab Open University of Cyprus Cyprus Orientale University of Naples Italy Insight Centre for Data Analytics National University of Ireland Galway Ireland Department of Computer Science University of Helsinki Finland Human Languages Technologies Lab INESC-ID Lisbon Portugal Israel

ISBN: (纸本)9791095546344

We introduce in this paper a generic approach to combine implicit crowdsourcing and language learning in order to mass-produce language resources (LRs) for any language for which a crowd of language learners can be involved. We present the approach by explaining its core paradigm that consists in pairing specific types of LRs with specific exercises, by detailing both its strengths and challenges, and by discussing how much these challenges have been addressed at present. Accordingly, we also report on on-going proof-of-concept efforts aiming at developing the first prototypical implementation of the approach in order to correct and extend an LR called ConceptNet based on the input crowdsourced from language learners. We then present an international network called the European Network for Combining Language Learning with Crowdsourcing Techniques (enetCollect) that provides the context to accelerate the implementation of the generic approach. Finally, we exemplify how it can be used in several language learning scenarios to produce a multitude of NLP resources and how it can therefore alleviate the long-standing NLP issue of the lack of LRs. © European Language Resources Association (ELRA), licensed under CC-BY-NC

关键词： Crowdsourcing

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Robust charge-density wave correlations in the electron-doped single-band Hubbard model

arXiv

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arXiv 2022年

作者： Mai, Peizhi Nichols, Nathan S. Karakuzu, Seher Bao, Feng Maestro, Adrian Del Maier, Thomas A. Johnston, Steven Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak RidgeTN37831-6494 United States Department of Physics Institute of Condensed Matter Theory University of Illinois at Urbana-Champaign UrbanaIL61801 United States Data Science and Learning Division Argonne National Laboratory ArgonneIL60439 United States Center for Computational Quantum Physics Flatiron Institute 162 5th Avenue New YorkNY10010 United States Department of Mathematics Florida State University TallahasseeFL32306 United States Department of Physics and Astronomy The University of Tennessee KnoxvilleTN37996 United States Institute of Advanced Materials and Manufacturing The University of Tennessee KnoxvilleTN37996 United States Min H. Kao Department of Electrical Engineering and Computer Science University of Tennessee KnoxvilleTN37996 United States

There is growing evidence that the hole-doped single-band Hubbard and t-J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates. © 2022, CC BY.

关键词： Ground state

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Completely self-supervised crowd counting via distribution matching

arXiv

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arXiv 2020年

作者： Sam, Deepak Babu Agarwalla, Abhinav Joseph, Jimmy Sindagi, Vishwanath A. Babu, R. Venkatesh Patel, Vishal M. Video Analytics Lab Department of Computational and Data Sciences Indian Institute of Science Bangalore India Vision & Image Understanding Lab Department of Electrical and Computer Engineering Johns Hopkins University Baltimore United States

Dense crowd counting is a challenging task that demands millions of head annotations for training models. Though existing self-supervised approaches could learn good representations, they require some labeled data to map these features to the end task of density estimation. We mitigate this issue with the proposed paradigm of complete self-supervision, which does not need even a single labeled image. The only input required to train, apart from a large set of unlabeled crowd images, is the approximate upper limit of the crowd count for the given dataset. Our method dwells on the idea that natural crowds follow a power law distribution, which could be leveraged to yield error signals for backpropagation. A density regressor is first pretrained with self-supervision and then the distribution of predictions is matched to the prior by optimizing Sinkhorn distance between the two. Experiments show that this results in effective learning of crowd features and delivers significant counting performance. Furthermore, we establish the superiority of our method in less data setting as well. The code and models for our approach is available at https://***/val-iisc/css-ccnn. Copyright © 2020, The Authors. All rights reserved.

关键词： Deep learning

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Integration of droplet microfluidic tools for single-cell functional metagenomics: an engineering head start

TechRxiv

引用

TechRxiv 2021年

作者： Conchouso, David Al-Ma’abadi, Amani Behzad, Hayedeh Alarawi, Mohammed Hosokawa, Masahito Nishikawa, Yohei Takeyama, Haruko Mineta, Katsuhiko Gojobori, Takashi Departamento de Ingeniería Industrial y Mecánica Escuela de Ingeniería Universidad de las Américas Puebla Puebla72810 Mexico Computational Bioscience Research Center King Abdullah University of Science and Technology Thuwal 23955-6900 Saudi Arabia Biological and Environmental Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal 23955-6900 Saudi Arabia Research Organization for Nano & Life Innovation Waseda University Tokyo162–0041 Japan Department of Life Science and Medical Bioscience Waseda University Tokyo162–8480 Japan Institute for Advanced Research of Biosystem Dynamics Waseda Research Institute for Science and Engineering Waseda University Tokyo169-8555 Japan Computational Bio Big-Data Open Innovation Laboratory AIST-Waseda University Tokyo169–0072 Japan Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal 23955-6900 Saudi Arabia

Droplet microfluidics techniques have shown promising results to study single-cells at high throughput. However, their adoption in laboratories studying "-omics" sciences is still irrelevant because of the field’s complex and multidisciplinary nature. To facilitate their use, here we provide engineering details and organized protocols for integrating three droplet-based microfluidic technologies into the metagenomic pipeline to enable functional screening of bioproducts at high throughput. First, a device encapsulating single-cells in droplets at a rate of ~ 250 Hz is described considering droplet size and cell growth. Then, we expand on previously reported fluorescent activated droplet sorting (FADS) systems to integrate the use of 4 independent fluorescence-exciting lasers (e.g., 405, 488, 561, 637 nm) in a single platform to make it compatible with different fluorescence-emitting biosensors. For this sorter, both hardware and software are provided and optimized for effortlessly sorting droplets at 60 Hz. Then, a passive droplet merger was also integrated into our method to enable adding new reagents to already made droplets at a rate of 200 Hz. Finally, we provide an optimized recipe for manufacturing these chips using silicon dry-etching tools. Because of the overall integration and the technical details presented here, our approach allows biologists to quickly use microfluidic technologies and achieve both single-cell resolution and high-throughput (> 50,000 cells/day) capabilities to mining and bioprospecting metagenomic data. © 2021, CC BY-NC-SA.

关键词： Cell proliferation

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The Waiting-Time Paradox

arXiv

引用

arXiv 2020年

作者： Masuda, Naoki Porter, Mason A. Department of Mathematics State University of New York at Buffalo BuffaloNY United States Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY United States Department of Mathematics University of California Los Angeles Los AngelesCA United States

Suppose that you’re going to school and arrive at a bus stop. How long do you have to wait before the next bus arrives? Surprisingly, it is longer — possibly much longer — than what the bus schedule suggests intuitively. This phenomenon, called the waiting-time paradox, has a purely mathematical origin. Different buses arrive with different intervals, leading to this paradox. In this article, we look at the waiting-time paradox, explain why it happens, and explore some of its implications (beyond the possibility of being late for school). Copyright © 2020, The Authors. All rights reserved.

关键词： Buses

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MOST DISCRIMINATIVE STIMULI FOR FUNCTIONAL CELL TYPE CLUSTERING

arXiv

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arXiv 2023年

作者： Burg, Max F. Zenkel, Thomas Vystrčilová, Michaela Oesterle, Jonathan Höfling, Larissa Willeke, Konstantin F. Lause, Jan Müller, Sarah Fahey, Paul G. Ding, Zhiwei Restivo, Kelli Sridhar, Shashwat Gollisch, Tim Berens, Philipp Tolias, Andreas S. Euler, Thomas Bethge, Matthias Ecker, Alexander S. International Max Planck Research School for Intelligent Systems Tübingen Germany Institute of Computer Science University of Göttingen Campus Institute Data Science Germany Tübingen AI Center University of Tübingen Germany Institute of Ophthalmic Research University of Tübingen Germany Centre for Integrative Neuroscience University of Tübingen Germany Institute for Bioinformatics and Medical Informatics Tübingen University Germany Hertie Institute for AI in Brain Health University of Tübingen Germany Department of Neuroscience Baylor College of Medicine HoustonTX United States Center for Neuroscience and Artificial Intelligence Baylor College of Medicine HoustonTX United States University Medical Center Göttingen Department of Ophthalmology Germany Bernstein Center for Computational Neuroscience Göttingen Germany University of Göttingen Germany Department of Electrical and Computer Engineering Rice University HoustonTX United States Max Planck Institute for Dynamics and Self-Organization Göttingen Germany

Identifying cell types and understanding their functional properties is crucial for unraveling the mechanisms underlying perception and cognition. In the retina, functional types can be identified by carefully selected stimuli, but this requires expert domain knowledge and biases the procedure towards previously known cell types. In the visual cortex, it is still unknown what functional types exist and how to identify them. Thus, for unbiased identification of the functional cell types in retina and visual cortex, new approaches are needed. Here we propose an optimization-based clustering approach using deep predictive models to obtain functional clusters of neurons using Most Discriminative Stimuli (MDS). Our approach alternates between stimulus optimization with cluster reassignment akin to an expectation-maximization algorithm. The algorithm recovers functional clusters in mouse retina, marmoset retina and macaque visual area V4. This demonstrates that our approach can successfully find discriminative stimuli across species, stages of the visual system and recording techniques. The resulting most discriminative stimuli can be used to assign functional cell types fast and on the fly, without the need to train complex predictive models or show a large natural scene dataset, paving the way for experiments that were previously limited by experimental time. Crucially, MDS are interpretable: they visualize the distinctive stimulus patterns that most unambiguously identify a specific type of neuron. © 2023, CC BY-NC-SA.

关键词： Maximum principle

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Anisotropic exchange spin model to investigate the Curie temperature dispersion of L10-FePt magnetic nanoparticles

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Journal of Applied Physics 2025年第18期137卷

作者： Ochiai, Kohei Tsuyama, Tomoyuki Shimizu, Sumera Zhang, Lei Watanabe, Jin Kudo, Fumito Zhu, Jian-Gang Okuno, Yoshishige Resonac Corporation Research Center for Computational Science and Informatics 8 Ebisu-cho Kanagawa-ku Kanagawa Yokohama221-8517 Japan Resonac Hard Disk Corporation Research & Development Center 5-1 Yawatakaigan-dori Chiba Ichihara290-0067 Japan Data Storage Systems Center Carnegie Mellon University PittsburghPA15213 United States Electrical and Computer Engineering Department Carnegie Mellon University PittsburghPA15213 United States Materials Science and Engineering Department Carnegie Mellon University PittsburghPA15213 United States

We developed an anisotropic exchange spin model that accounts for magnetic anisotropy and evaluated the Curie temperature ( T c ) dispersion due to finite-size effects in L1 0 -FePt nanoparticles. In heat-assisted magnetic recording (HAMR) media, a next-generation magnetic recording technology, high-density recording is achieved by locally heating L1 0 -FePt nanoparticles near their T c and rapidly cooling them. However, variations in T c caused by differences in particle size and shape can compromise recording stability and areal density capacity, making the control of T c dispersion critical. In this study, we constructed atomistic Landau-Lifshitz-Gilbert models to explicitly incorporate the spin exchange anisotropy of L 1 0 -FePt, based on parameters determined by first-principles calculations. Using this model, we evaluated the impact of particle size on T c dispersion. As a result, (1) the T c dispersion critical to the performance of HAMR can be reproduced, whereas it was previously underestimated by isotropic models and (2) approximately 70 % of the experimentally observed T c dispersion can be attributed to particle-size effects. This research highlights the role of exchange anisotropy in amplifying finite-size effects and underscores the importance of size control in HAMR media. © 2025 Author(s).

关键词： Magnetic nanoparticles

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DeePMD-kit v2: A software package for Deep Potential models

arXiv

引用

arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

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