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Author Correction: Generation of accurate, expandable phylogenomic trees with uDance

Nature biotechnology 2024年第5期42卷 814页

作者： Metin Balaban Yueyu Jiang Qiyun Zhu Daniel McDonald Rob Knight Siavash Mirarab Bioinformatics and Systems Biology Graduate Program University of California San Diego La Jolla CA USA. Department of Electrical and Computer Engineering University of California San Diego La Jolla CA USA. Biodesign Center for Fundamental and Applied Microbiomics Arizona State University Tempe AZ USA. School of Life Sciences Arizona State University Tempe AZ USA. Department of Pediatrics University of California San Diego La Jolla CA USA. Department of Computer Science and Engineering Jacobs School of Engineering University of California San Diego La Jolla CA USA. Department of Bioengineering University of California San Diego La Jolla CA USA. Center for Microbiome Innovation Jacobs School of Engineering University of California San Diego La Jolla CA USA. Department of Electrical and Computer Engineering University of California San Diego La Jolla CA USA. smirarab@ucsd.edu. Department of Computer Science and Engineering Jacobs School of Engineering University of California San Diego La Jolla CA USA. smirarab@ucsd.edu. Center for Microbiome Innovation Jacobs School of Engineering University of California San Diego La Jolla CA USA. smirarab@ucsd.edu.

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BigNeuron: a resource to benchmark and predict performance of algorithms for automated tracing of neurons in light microscopy datasets

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Nature methods 2023年第6期20卷 824-835页

作者： Linus Manubens-Gil Zhi Zhou Hanbo Chen Arvind Ramanathan Xiaoxiao Liu Yufeng Liu Alessandro Bria Todd Gillette Zongcai Ruan Jian Yang Miroslav Radojević Ting Zhao Li Cheng Lei Qu Siqi Liu Kristofer E Bouchard Lin Gu Weidong Cai Shuiwang Ji Badrinath Roysam Ching-Wei Wang Hongchuan Yu Amos Sironi Daniel Maxim Iascone Jie Zhou Erhan Bas Eduardo Conde-Sousa Paulo Aguiar Xiang Li Yujie Li Sumit Nanda Yuan Wang Leila Muresan Pascal Fua Bing Ye Hai-Yan He Jochen F Staiger Manuel Peter Daniel N Cox Michel Simonneau Marcel Oberlaender Gregory Jefferis Kei Ito Paloma Gonzalez-Bellido Jinhyun Kim Edwin Rubel Hollis T Cline Hongkui Zeng Aljoscha Nern Ann-Shyn Chiang Jianhua Yao Jane Roskams Rick Livesey Janine Stevens Tianming Liu Chinh Dang Yike Guo Ning Zhong Georgia Tourassi Sean Hill Michael Hawrylycz Christof Koch Erik Meijering Giorgio A Ascoli Hanchuan Peng Institute for Brain and Intelligence Southeast University Nanjing China. Microsoft Corporation Redmond WA USA. Tencent AI Lab Bellevue WA USA. Computing Environment and Life Sciences Directorate Argonne National Laboratory Lemont IL USA. Kaya Medical Seattle WA USA. University of Cassino and Southern Lazio Cassino Italy. Center for Neural Informatics Structures and Plasticity Krasnow Institute for Advanced Study George Mason University Fairfax VA USA. Faculty of Information Technology Beijing University of Technology Beijing China. Beijing International Collaboration Base on Brain Informatics and Wisdom Services Beijing China. Nuctech Netherlands Rotterdam the Netherlands. Janelia Research Campus Howard Hughes Medical Institute Ashburn VA USA. Department of Electrical and Computer Engineering University of Alberta Edmonton Alberta Canada. Ministry of Education Key Laboratory of Intelligent Computation and Signal Processing Anhui University Hefei China. Paige AI New York NY USA. Scientific Data Division and Biological Systems and Engineering Division Lawrence Berkeley National Lab Berkeley CA USA. Helen Wills Neuroscience Institute and Redwood Center for Theoretical Neuroscience UC Berkeley Berkeley CA USA. RIKEN AIP Tokyo Japan. Research Center for Advanced Science and Technology (RCAST) The University of Tokyo Tokyo Japan. School of Computer Science University of Sydney Sydney New South Wales Australia. Texas A&M University College Station TX USA. Cullen College of Engineering University of Houston Houston TX USA. Graduate Institute of Biomedical Engineering National Taiwan University of Science and Technology Taipei Taiwan. National Centre for Computer Animation Bournemouth University Poole UK. PROPHESEE Paris France. Department of Neuroscience Columbia University New York NY USA. Mortimer B. Zuckerman Mind Brain Behavior Institute Columbia University New York NY USA. Department of Computer Science Northern Illinois Universit

BigNeuron is an open community bench-testing platform with the goal of setting open standards for accurate and fast automatic neuron tracing. We gathered a diverse set of image volumes across several species that is representative of the data obtained in many neuroscience laboratories interested in neuron tracing. Here, we report generated gold standard manual annotations for a subset of the available imaging datasets and quantified tracing quality for 35 automatic tracing algorithms. The goal of generating such a hand-curated diverse dataset is to advance the development of tracing algorithms and enable generalizable benchmarking. Together with image quality features, we pooled the data in an interactive web application that enables users and developers to perform principal component analysis, t-distributed stochastic neighbor embedding, correlation and clustering, visualization of imaging and tracing data, and benchmarking of automatic tracing algorithms in user-defined data subsets. The image quality metrics explain most of the variance in the data, followed by neuromorphological features related to neuron size. We observed that diverse algorithms can provide complementary information to obtain accurate results and developed a method to iteratively combine methods and generate consensus reconstructions. The consensus trees obtained provide estimates of the neuron structure ground truth that typically outperform single algorithms in noisy datasets. However, specific algorithms may outperform the consensus tree strategy in specific imaging conditions. Finally, to aid users in predicting the most accurate automatic tracing results without manual annotations for comparison, we used support vector machine regression to predict reconstruction quality given an image volume and a set of automatic tracings.

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Development and evaluation of a hospital-wide healthcare-associated surgical site infection detection algorithm

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Journal of Microbiology, Immunology and Infection 2015年第2期48卷 S43-S43页

作者： Yi-Ju Tseng Bo-Chiang Huang Hui-Chi Lin Ming-Yuan Chen Rung-Ji Shang Wang-Huei Sheng Yee-Chun Chen Feipei Lai Shan-Chwen Chang Children's Hospital Informatics Program Boston Children's Hospital Boston MA USA Graduate Institute of Biomedical Electronics and Bioinformatics National Taiwan University Taiwan Center for Infection Control National Taiwan University Hospital (NTUH) Taiwan Information Systems Office NTUH Taipei Taiwan Department of Internal Medicine NTUH and College of Medicine Taiwan National Institute of Infectious Diseases and Vaccinology National Health Research Institutes Taiwan Department of Computer Science and Information Engineering National Taiwan University Taiwan

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WHY WATERJETS?

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Naval Engineers Journal 1967年第5期79卷 779-783页

作者： BERG, DAVID J. JONES, WALTER S. MARRON, HUGH W. David Berg a native of Michigan received his Bachelor's Degree in Mechanical Engineering from the Michigan Technological University in 1951 after which he began his career with the Bureau of Ships in the Machinery Design Branch on noise shock and vibration problems. He was project engineer for the axial flow pumpjet development on USS Witek (DD848) and USS Glover (AGDE1) and received his Master of Engineering Degree in Naval Architecture in 1964 from the University of California Berkeley. Mr. Berg is currently acting head of the Ship Performance and Trials Section of the Propulsion Systems Analysis Branch in the Naval Ship Engineering Center. He received the Meritorious Civilian Service Award in 1962 for contributions to the design of the USS Thresher (SSN593) and was awarded the Superior Performance Award for Outstanding Performance in 1966. Hugh Marron a native of Pennsylvania received his Bachelor of Science Degree in Civil Engineering from the Pennsylvania State University in 1939. Upon graduation he was employed for one year with the Pennsylvania Department of Highways as a construction engineer. In July 1940 he became a Marine Engineer at the Philadelphia Naval Shipyard where after a period of apprenticeship and special training in this new field he was assigned to the Machinery Scientific Group of the Design Division. Then in October 1945 he was transferred to the Design Division of the Bureau of Ships. Mr. Marron is now a Project Coordinator in the Propulsion Power and Auxiliary Systems Division of the Naval Ship Engineering Center. Walter S. Jones a native of Virginia graduated from the George Washington University with a BME in June 1958. From July of that year through June 1965 he served with the Machinery Design Branch of the Bureau of Ships where he was Project Engineer for the Hydroneu-matic Ram Jet and Water jet Propulsion Systems. Mr. Jones is currently the Machinery Coordinator for the Computer Aided Ship Design Program in the Naval Ship Engineering Center.

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Nat Genet:单细胞分析解开结直肠癌细胞的神秘面纱

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现代生物医学进展 2017年第15期17卷 I0003-I0003页

作者： Huipeng Li, Elise T Courtois, Debarka Sengupta, Yuliana Tan Shyam Prabhakar Elise T Courtois, Yuliana Tan Paul Robson Debarka Sengupta Kok Hao Chen, Jolene Jie Lin Goh Paul Jongjoon Choi Say Li Kong, Axel M Hillmer Iain Beehuat Tan Clarinda Chua Iain Beehuat Tan Lim Kiat Hon Wah Siew Tan Mark Wong Lawrence J K Wee Iain Beehuat Tan Paul Robson Paul Robson Paul Robson Computational and Systems Biology Genome Institute of Singapore Singapore Developmental Cellomics Laboratory Genome Institute of Singapore Singapore Department of Computer Science and Engineering and Center for Computational Biology Indraprastha Institute of Information Technology Delhi India Synthetic Biology Genome Institute of Singapore Singapore Cancer Therapeutics and Stratified Oncology Genome Institute of Singapore Singapore Department of Medical Oncology National Cancer Centre Singapore Singapore Department of Pathology Singapore General Hospital Singapore Department of Colorectal Surgery Singapore General Hospital Singapore Data Analytics Department Institute for Infocomm Research Singapore Program in Cancer and Stem Cell Biology Duke-NUS Medical School Singapore The Jackson Laboratory for Genomic Medicine Farmington Connecticut USA Department of Genetics and Genome Sciences Institute for Systems Genomics University of Connecticut Farmington Connecticut USA Department of Biological Sciences National University of Singapore Singapore.

结合单细胞基因组学和计算机技术，一个研究团队（包括来自杰克逊实验室（JAx）单细胞生物学主任Paul Robson博士在内）鉴定出了11种结直肠癌肿瘤的癌细胞组成及邻近的非癌细胞。这对于更好的肿瘤靶向诊断和治疗很重要。”使用单细胞测... 详细信息

结合单细胞基因组学和计算机技术，一个研究团队（包括来自杰克逊实验室（JAx）单细胞生物学主任Paul Robson博士在内）鉴定出了11种结直肠癌肿瘤的癌细胞组成及邻近的非癌细胞。这对于更好的肿瘤靶向诊断和治疗很重要。”使用单细胞测序。”JAX科学家、这篇发表在Nature Genetics上的文章共同第一作者Elise Courtois说道。”我们可以根据肿瘤中的细胞组成将结直肠癌进一步分类。因为每种亚型的肿瘤病人生存率存在差别，我们的方法将为肿瘤医生提供更多的关于肿瘤预后和治疗的信息。”

关键词：单细胞分析结直肠癌癌细胞 Nat 细胞组成肿瘤病计算机技术细胞生物学

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Ten quick tips for deep learning in biology

arXiv

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arXiv 2021年

作者： Lee, Benjamin D. Gitter, Anthony Greene, Casey S. Raschka, Sebastian Maguire, Finlay Titus, Alexander J. Kessler, Michael D. Lee, Alexandra J. Chevrette, Marc G. Stewart, Paul Allen Britto-Borges, Thiago Cofer, Evan M. Yu, Kun-Hsing Carmona, Juan Jose Fertig, Elana J. Kalinin, Alexandr A. Signal, Beth Lengerich, Benjamin J. Triche, Timothy J. Boca, Simina M. In-Q-Tel Labs School of Engineering and Applied Sciences Harvard University Department of Genetics Harvard Medical School United States Department of Biostatistics and Medical Informatics University of Wisconsin-Madison MadisonWI United States Morgridge Institute for Research MadisonWI United States Department of Systems Pharmacology and Translational Therapeutics Perelman School of Medicine University of Pennsylvania PhiladelphiaPA United States Department of Biochemistry and Molecular Genetics University of Colorado School of Medicine AuroraCO United States Center for Health AI University of Colorado School of Medicine AuroraCO United States Department of Statistics University of Wisconsin Madison United States Faculty of Computer Science Dalhousie University Canada University of New Hampshire Bioeconomy.XYZ United States Department of Oncology Johns Hopkins University United States Institute for Genome Sciences University of Maryland School of Medicine United States Genomics and Computational Biology Graduate Program University of Pennsylvania United States Department of Systems Pharmacology and Translational Therapeutics University of Pennsylvania United States Wisconsin Institute for Discovery Department of Plant Pathology University of Wisconsin-Madison United States Department of Biostatistics and Bioinformatics Moffitt Cancer Center TampaFL United States Section of Bioinformatics and Systems Cardiology Klaus Tschira Institute for Integrative Computational Cardiology University Hospital Heidelberg Germany University Hospital Heidelberg Germany Lewis-Sigler Institute for Integrative Genomics Princeton University PrincetonNJ United States Graduate Program in Quantitative and Computational Biology Princeton University PrincetonNJ United States Department of Biomedical Informatics Harvard Medical School United States Department of Pathology Brigham and Women's Hospital United States Philips Healthcare CambridgeMA United States Philips Research

Machine learning is a modern approach to problem-solving and task automation. In particular, machine learning is concerned with the development and applications of algorithms that can recognize patterns in data and use them for predictive modeling. Artificial neural networks are a particular class of machine learning algorithms and models that evolved into what is now described as deep learning. Given the computational advances made in the last decade, deep learning can now be applied to massive data sets and in innumerable contexts. Therefore, deep learning has become its own subfield of machine learning. In the context of biological research, it has been increasingly used to derive novel insights from high-dimensional biological data. To make the biological applications of deep learning more accessible to scientists who have some experience with machine learning, we solicited input from a community of researchers with varied biological and deep learning interests. These individuals collaboratively contributed to this manuscript's writing using the GitHub version control platform and the Manubot manuscript generation toolset. The goal was to articulate a practical, accessible, and concise set of guidelines and suggestions to follow when using deep learning. In the course of our discussions, several themes became clear: the importance of understanding and applying machine learning fundamentals as a baseline for utilizing deep learning, the necessity for extensive model comparisons with careful evaluation, and the need for critical thought in interpreting results generated by deep learning, among others. © 2021, CC BY.

关键词： Learning algorithms

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Democratising Knowledge Representation with BioCypher

arXiv

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arXiv 2022年

作者： Lobentanzer, Sebastian Aloy, Patrick Baumbach, Jan Bohar, Balazs Charoentong, Pornpimol Danhauser, Katharina Doğan, Tunca Dreo, Johann Dunham, Ian Fernandez-Torras, Adrià Gyori, Benjamin M. Hartung, Michael Hoyt, Charles Tapley Klein, Christoph Korcsmaros, Tamas Maier, Andreas Mann, Matthias Ochoa, David Pareja-Lorente, Elena Popp, Ferdinand Preusse, Martin Probul, Niklas Schwikowski, Benno Sen, Bünyamin Strauss, Maximilian T. Turei, Denes Ulusoy, Erva Heidrun Wodke, Judith Andrea Saez-Rodriguez, Julio Heidelberg University Faculty of Medicine Heidelberg University Hospital Institute for Computational Biomedicine Bioquant Heidelberg Germany The Barcelona Institute of Science and Technology Catalonia Barcelona Spain Catalonia Barcelona Spain Institute for Computational Systems Biology University of Hamburg Germany Earlham Institute Norwich United Kingdom Biological Research Centre Szeged Hungary Heidelberg University Im Neuenheimer Feld 267 Heidelberg69120 Germany Im Neuenheimer Feld 460 Heidelberg69120 Germany Department of Pediatrics Dr. von Hauner Children’s Hospital University Hospital LMU Munich Germany Biological Data Science Lab Department of Computer Engineering Hacettepe University Ankara Turkey Department of Bioinformatics Graduate School of Health Sciences Hacettepe University Ankara Turkey Computational Systems Biomedicine Lab Department of Computational Biology Institut Pasteur Université Paris Cité Paris France Bioinformatics and Biostatistics Hub Institut Pasteur Université Paris Cité Paris France Wellcome Genome Campus Cambridgeshire HinxtonCB10 1SD United Kingdom Open Targets Wellcome Genome Campus Cambridgeshire HinxtonCB10 1SD United Kingdom Laboratory of Systems Pharmacology Harvard Medical School Boston United States Imperial College London London United Kingdom Quadram Institute Bioscience Norwich United Kingdom Proteomics Program Novo Nordisk Foundation Centre for Protein Research University of Copenhagen Copenhagen Denmark Department of Proteomics and Signal Transduction Max Planck Institute of Biochemistry Martinsried Germany Im Neuenheimer Feld 460 Heidelberg69120 Germany Neuherberg Germany Medical Informatics Laboratory University Medicine Greifswald Germany

Standardising the representation of biomedical knowledge among all researchers is an insurmountable task, hindering the effectiveness of many computational methods. To facilitate harmonisation and interoperability despite this fundamental challenge, we propose to standardise the framework of knowledge graph creation instead. We implement this standardisation in BioCypher, a FAIR (findable, accessible, interoperable, reusable) framework to transparently build biomedical knowledge graphs while preserving provenances of the source data. Mapping the knowledge onto biomedical ontologies helps to balance the needs for harmonisation, human and machine readability, and ease of use and accessibility to nonspecialist researchers. We demonstrate the usefulness of this framework on a variety of use cases, from maintenance of task-specific knowledge stores, to interoperability between biomedical domains, to on-demand building of task-specific knowledge graphs for federated learning. BioCypher (https://***) frees up valuable developer time;we encourage further development and usage by the community. © 2022, CC BY-NC-ND.

关键词： Ontology

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Time-Varying ℓ₀ Optimization for Spike Inference from Multi-Trial Calcium Recordings

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Data science in science 2024年第1期3卷

作者： Shen, Tong Du, Mingyu Johnston, Kevin Grieco, Steven F. Crary, Rachel Guzowski, John F. Lur, Gyorgy Xu, Xiangmin Ombao, Hernando Guindani, Michele Yu, Zhaoxia Department of Statistics University of California Irvine 92697 CA United States Center for Complex Biological Systems University of California Irvine 92697 CA United States Department of Mathematics and The NSF-Simons Center for Multiscale Cell Fate Research University of California Irvine 92697 CA United States Department of Anatomy and Neurobiology School of Medicine University of California Irvine 92697 CA United States Department of Neurobiology and Behavior University of California Irvine 92697 CA United States The Center for the Neurobiology of Learning and Memory University of California Irvine 92697 CA United States Department of Biomedical Engineering University of California Irvine 92697 CA United States Department of Computer Science University of California Irvine 92697 CA United States The Center for Neural Circuit Mapping University of California Irvine 92697 CA United States Statistics Program KAUST Thuwal Saudi Arabia Department of Biostatistics University of California Los Angeles CA United States

Optical imaging of genetically encoded calcium indicators is a powerful tool to record the activity of a large number of neurons simultaneously over a long period of time from freely behaving animals. However, determining the exact time at which a neuron spikes and estimating the underlying firing rate from calcium fluorescence data remains challenging, especially for calcium imaging data obtained from a longitudinal study. We propose a multi-trial time-varying ℓ₀ penalized method to jointly detect spikes and estimate firing rates by robustly integrating evolving neural dynamics across trials. Our simulation study shows that the proposed method performs well in both spike detection and firing rate estimation. We demonstrate the usefulness of our method on calcium fluorescence trace data from two studies, with the first study showing differential firing rate functions between two behaviors and the second study showing evolving firing rate functions across trials due to learning. © 2024 The Author(s). Published with license by Taylor & Francis Group, LLC.

关键词： calcium imaging firing rate spike detection Time-varying penalty ℓ0 regularization

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Proceedings of the 16th Annual UT-KBRIN Bioinformatics Summit 2016: proceedings

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BMC Proceedings 2017年第9期11卷 1-6页

作者： L. Leon Dent Sammed N. Mandape Siddharth Pratap Jianan Dong Jamaine Davis Jennifer A. Gaddy Kofi Amoah Steve Damo Dana R. Marshall Jacob Jones Toni Brandt Gilberto Diaz Qingguo Wang Todd Gary Ashwini Yenamandra Marina Z. Ghattas Marwa Elrakaiby Ramy K. Aziz Hamdallah H. Zedan Moamen Elmassry Marwa ElRakaiby Mariam Lotfy Jarrad Marcel Rania A. Khattab Maha M. Abdelfattah Jack A. Gilbert Pouya Dini Shavahn C. Loux Kirsten E. Scoggin Alejandro Esteller-Vico Edward L. Squires Mats H. T. Troedsson Barry A. Ball Peter Daels Kalpani De Silva Ernest Bailey Joel C. Stephens Theodore S. Kalbfleisch Christine E. Dolin Lauren G. Poole Gavin E. Arteel Michael L. Merchant Daniel W. Wilkey Michelle T. Barati Eric C. Rouchka Richard M. Higashi Teresa W-M Fan Hunter Moseley Andrew N Lane Department of Surgery Meharry Medical College Nashville TN 37208 USA Bioinformatics Core Meharry Medical College Nashville TN 37208 USA Department of Biochemistry and Cancer Biology Meharry Medical College Nashville TN 37208 USA Department of Medicine Vanderbilt University Medical Center Nashville TN 37232 USA Department of Life and Physical Sciences Fisk University Nashville TN 37208 USA Department of Pathology Anatomy and Cell Biology Meharry Medical College Nashville TN 37208 USA College of Computing and Technology Lipscomb University 1 University Park Drive Nashville TN 37204 USA Vanderbilt University Medical Center Nashville TN 37232 USA Office of Research Middle Tennessee State University 1301 East Main St Murfreesboro TN 37132 USA Department of Microbiology and Immunology Faculty of Pharmacy Cairo University Cairo Egypt Department of Biological Sciences Texas Tech University Lubbock TX 79409 USA Clinical Operations Department Ray-Clinical Research Organization Giza Egypt Genomic and Systems Biology Bioscience Division Argonne National Laboratory Argonne IL 60439 USA Research Institute of Ophthalmology Giza Egypt Department of Surgery University of Chicago Chicago IL 60637 USA Microbial Ecology Group Argonne National Laboratory Argonne IL 60439 USA Department of Veterinary Science University of Kentucky Lexington KY 40536 USA Department of Reproduction Faculty of Veterinary Medicine University of Gent Merelbeke Belgium Interdisciplinary Studies Program: Specialization in Bioinformatics University of Louisville Louisville KY 40292 USA Department of Veterinary Science University of Kentucky Lexington KY 40506 USA Genomics GPS Guilford CT 06437 USA Department of Biochemistry and Molecular Genetics School of Medicine University of Louisville Louisville KY 40292 USA Department of Pharmacology & Toxicology University of Louisville Louisville KY 40202 USA Department of Medicine University of Louisville

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

arXiv

引用

arXiv 2023年

作者： Eastman, Peter Galvelis, Raimondas Peláez, Raúl P. Abreu, Charlles R.A. Farr, Stephen E. Gallicchio, Emilio Gorenko, Anton Henry, Michael M. Hu, Frank Huang, Jing Krämer, Andreas Michel, Julien Mitchell, Joshua A. Pande, Vijay S. Rodrigues, João P.G.L.M. Rodriguez-Guerra, Jaime Simmonett, Andrew C. Singh, Sukrit Swails, Jason Turner, Philip Wang, Yuanqing Zhang, Ivy Chodera, John D. De Fabritiis, Gianni Markland, Thomas E. Department of Chemistry Stanford University StanfordCA94305 United States Acellera Labs C Dr Trueta 183 Barcelona08005 Spain C Dr. Aiguader 88 Barcelona08003 Spain Chemical Engineering Department School of Chemistry Federal University of Rio de Janeiro Rio de Janeiro68542 Brazil Redesign Science Inc. 180 Varick St. New YorkNY10014 United States EaStCHEM School of Chemistry University of Edinburgh EH9 3FJ United Kingdom Department of Chemistry and Biochemistry Brooklyn College The City University of New York NY United States Ph.D. Program in Chemistry Ph.D. Program in Biochemistry The Graduate Center of the City University of New York New YorkNY United States Stream HPC Koningin Wilhelminaplein 1 - 40601 Amsterdam1062 HG Netherlands Computational and Systems Biology Program Sloan Kettering Institute Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University 18 Shilongshan Road Zhejiang Hangzhou310024 China Department of Mathematics and Computer Science Freie Universität Berlin Arnimallee 12 Berlin14195 Germany The Open Force Field Initiative Open Molecular Software Foundation DavisCA95616 United States Andreessen Horowitz 2865 Sand Hill Rd Menlo ParkCA94025 United States Department of Structural Biology Stanford University StanfordCA94305 United States Charité Universitätsmedizin Berlin In silico Toxicology and Structural Bioinformatics Virchowweg 6 Berlin10117 Germany Laboratory of Computational Biology National Heart Lung and Blood Institute National Institutes of Health BethesdaMD20892 United States Entos Inc. 9310 Athena Circle La Jolla CA92037 United States College of Engineering Virginia Polytechnic Institute State University BlacksburgVA24061 United States Simons Center for Computational Physical Chemistry Center for Data Science New York University 24 Waverly Place New YorkNY10004 United States T

Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models can be added to a simulation and used to compute forces and energy. A higher-level interface allows users to easily model their molecules of interest with general purpose, pretrained potential functions. A collection of optimized CUDA kernels and custom PyTorch operations greatly improves the speed of simulations. We demonstrate these features on simulations of cyclin-dependent kinase 8 (CDK8) and the green fluorescent protein (GFP) chromophore in water. Taken together, these features make it practical to use machine learning to improve the accuracy of simulations at only a modest increase in cost. Copyright © 2023, The Authors. All rights reserved.

关键词： Machine learning

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