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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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Author Correction: The high-dimensional space of human diseases built from diagnosis records and mapped to genetic loci

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Nature computational science 2023年第7期3卷 658页

作者： Gengjie Jia Yu Li Xue Zhong Kanix Wang Milton Pividori Rabab Alomairy Aniello Esposito Hatem Ltaief Chikashi Terao Masato Akiyama Koichi Matsuda David E Keyes Hae Kyung Im Takashi Gojobori Yoichiro Kamatani Michiaki Kubo Nancy J Cox James Evans Xin Gao Andrey Rzhetsky Shenzhen Branch Guangdong Laboratory of Lingnan Modern Agriculture Genome Analysis Laboratory of the Ministry of Agriculture and Rural Affairs Agricultural Genomics Institute at Shenzhen Chinese Academy of Agricultural Sciences Shenzhen China. jiagengjie@***. Computational Bioscience Research Center King Abdullah University of Science and Technology Thuwal Saudi Arabia. Computer Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia. Department of Computer Science and Engineering The Chinese University of Hong Kong Hong Kong People's Republic of China. Department of Medicine and Vanderbilt Genetics Institute Vanderbilt University Medical Center Nashville TN US. Department of Medicine Institute of Genomics and Systems Biology Committee on Genomics Genetics and Systems Biology University of Chicago Chicago IL US. Department of Operations Business Analytics and Information Systems University of Cincinnati Cincinnati OH US. Department of Systems Pharmacology and Translational Therapeutics Perelman School of Medicine University of Pennsylvania Philadelphia PA US. Extreme Computing Research Center Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia. College of Computer Science and Engineering University of Jeddah Jeddah Saudi Arabia. HPE HPC/AI EMEA Research Laboratory Bristol UK. RIKEN Center for Integrative Medical Sciences Yokohama Japan. Clinical Research Center Shizuoka General Hospital Shizuoka Japan. Department of Applied Genetics The School of Pharmaceutical Sciences University of Shizuoka Shizuoka Japan. Department of Ophthalmology Graduate School of Medical Sciences Kyushu University Fukuoka Japan. Department of Computational Biology and Medical Sciences Graduate School of Frontier Sciences The University of Tokyo Tokyo Japan. Biological and Environmenta

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The repertoire of mutational signatures in human cancer (vol 578, pg 94, 2020)

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NATURE 2023年第7948期614卷 E41-E41页

作者： Alexandrov, Ludmil B. Kim, Jaegil Haradhvala, Nicholas J. Huang, Mi Ni Ng, Alvin Wei Tian Wu, Yang Boot, Arnoud Covington, Kyle R. Gordenin, Dmitry A. Bergstrom, Erik N. Islam, S. M. Ashiqul Lopez-Bigas, Nuria Klimczak, Leszek J. McPherson, John R. Morganella, Sandro Sabarinathan, Radhakrishnan Wheeler, David A. Mustonen, Ville Getz, Gad Rozen, Steven G. Stratton, Michael R. Department of Cellular and Molecular Medicine Department of Bioengineering Moores Cancer Center University of California San Diego CA USA Wellcome Sanger Institute Wellcome Genome Campus Hinxton UK Department of Cellular and Molecular Medicine and Department of Bioengineering University of California San Diego La Jolla CA USA UC San Diego Moores Cancer Center San Diego CA USA University of California San Diego San Diego CA USA Broad Institute of MIT and Harvard Cambridge MA USA Center for Cancer Research Massachusetts General Hospital Boston MA USA Massachusetts General Hospital Boston MA USA Department of Pathology Massachusetts General Hospital Boston MA USA Harvard Medical School Boston MA USA Laboratory for Medical Science Mathematics RIKEN Center for Integrative Medical Sciences Yokohama Japan Computational Biology Program Ontario Institute for Cancer Research Toronto ON Canada Programme in Cancer & Stem Cell Biology Duke-NUS Medical School Singapore Singapore Centre for Computational Biology Duke-NUS Medical School Singapore Singapore Programme in Cancer and Stem Cell Biology Duke-NUS Medical School Singapore Singapore Programme in Cancer and Stem Cell Biology Centre for Computational Biology Duke-NUS Medical School Singapore Singapore SingHealth Duke-NUS Institute of Precision Medicine National Heart Centre Singapore Singapore Singapore Cancer Science Institute of Singapore National University of Singapore Singapore Singapore Institute of Molecular and Cell Biology Singapore Singapore Laboratory of Cancer Epigenome Division of Medical Science National Cancer Centre Singapore Singapore Singapore Duke-NUS Medical School Singapore Singapore Human Genome Sequencing Center Baylor College of Medicine Houston TX USA Dan L. Duncan Cancer Center Baylor College of Medicine Houston TX USA Department of Molecular and Human Genetics Baylor College of Medicine Houston TX USA Genome Integrity and Structural Biology Laboratory National Ins

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Large language models surpass human experts in predicting neuroscience results

arXiv

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arXiv 2024年

作者： Luo, Xiaoliang Rechardt, Akilles Sun, Guangzhi Nejad, Kevin K. Yáñez, Felipe Yilmaz, Bati Lee, Kangjoo Cohen, Alexandra O. Borghesani, Valentina Pashkov, Anton Marinazzo, Daniele Nicholas, Jonathan Salatiello, Alessandro Sucholutsky, Ilia Minervini, Pasquale Razavi, Sepehr Rocca, Roberta Yusifov, Elkhan Okalova, Tereza Gu, Nianlong Ferianc, Martin Khona, Mikail Patil, Kaustubh R. Lee, Pui-Shee Mata, Rui Myers, Nicholas E. Bizley, Jennifer K. Musslick, Sebastian Bilgin, Isil Poyraz Niso, Guiomar Ales, Justin M. Gaebler, Michael Murty, N. Apurva Ratan Loued-Khenissi, Leyla Behler, Anna Hall, Chloe M. Dafflon, Jessica Bao, Sherry Dongqi Love, Bradley C. Department of Experimental Psychology University College London London United Kingdom Department of Engineering University of Cambridge Cambridge United Kingdom Department of Physiology Anatomy & Genetics University of Oxford Oxford United Kingdom Max Planck Institute for Neurobiology of Behavior – caesar Bonn Germany Bilkent University Ankara Turkey Department of Computer Science University of Bristol Bristol United Kingdom The Alan Turing Institute London United Kingdom Department of Psychiatry Yale University New Haven United States Psychology Emory University Atlanta United States Faculty of Psychology and Educational Sciences Université de Genève Genève Switzerland Neurosurgery Novosibirsk State Medical University Novosibirsk Russia Federal Center of Neurosurgery FSBI Novosibirsk Russia Department of Data Collection and Processing Systems Novosibirsk State Technical University Novosibirsk Russia Department of Data Analysis Ghent University Ghent Belgium Psychology New York University New York United States Department of Cognitive Neurology University of Tübingen Tübingen Germany Computer Science Princeton University Princeton United States ILCC University of Edinburgh Edinburgh United Kingdom Philosophy Psychology and Language Sciences The University of Edinburgh Edinburgh United Kingdom Department of Culture Cognition and Computation Aarhus University Aarhus Denmark Department of Molecular Life Sciences University of Zurich Zurich Switzerland Bioengineering University of Pennsylvania Philadelphia United States Linguistic Research Infrastructure University of Zurich Zurich Switzerland Electronic and Electrical Engineering University College London London United Kingdom Brain and Cognitive Sciences Massachusetts Institute of Technology CambridgeMA United States Institute of Neuroscience and Medicine INM-7: Brain and Behaviour Research Centre Jülich Jülich Germany Medical Faculty Institute of Systems Neuroscience Heinrich Hein

Scientific discoveries often hinge on synthesizing decades of research, a task that potentially outstrips human information processing capacities. Large language models (LLMs) offer a solution. LLMs trained on the vast scientific literature could potentially integrate noisy yet interrelated findings to forecast novel results better than human experts. To evaluate this possibility, we created BrainBench, a forward-looking benchmark for predicting neuroscience results. We find that LLMs surpass experts in predicting experimental outcomes. BrainGPT, an LLM we tuned on the neuroscience literature, performed better yet. Like human experts, when LLMs were confident in their predictions, they were more likely to be correct, which presages a future where humans and LLMs team together to make discoveries. Our approach is not neuroscience-specific and is transferable to other knowledge-intensive endeavors. © 2024, CC BY.

关键词： Prediction models

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Corrigendum to “Interleaved step-up soft-switching DC–DC Boost converter without auxiliary switches” [Energy Rep. 8 (2022) 6499–6511]

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Energy Reports 2022年 8卷 10814-10814页

作者： M. Rezvanyvardom A. Mirzaei M. Shabani Saad Mekhilef Muhyaddin Rawa Addy Wahyudie Mahrous Ahmed Department of Electrical Engineering Faculty of Engineering Arak University Arak Iran School of Science Computing and Engineering Technologies Swinburne University of Technology Hawthorn VIC 3122 Australia Smart Grids Research Group Center of Research Excellence in Renewable Energy and Power Systems King Abdulaziz University Jeddah 21589 Saudi Arabia Department of Electrical Engineering College of Engineering Universiti Tenaga Nasional Selangor Malaysia Department of Electrical and Computer Engineering Faculty of Engineering K. A. CARE Energy Research and Innovation Center King Abdulaziz University Jeddah 21589 Saudi Arabia Department of Electrical Engineering United Arab Emirates University Al Ain United Arab Emirates National Water and Energy Center (NWEC) UAE-U Al Ain United Arab Emirates Department of Electrical Engineering College of Engineering Taif University Taif Saudi Arabia

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From FAIR to CURE: Guidelines for Computational Models of Biological systems

arXiv

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arXiv 2025年

作者： Sauro, Herbert M. Agmon, Eran Blinov, Michael L. Gennari, John H. Hellerstein, Joe Heydarabadipour, Adel Hunter, Peter Jardine, Bartholomew E. May, Elebeoba Nickerson, David P. Smith, Lucian P. Bader, Gary D. Bergmann, Frank Boyle, Patrick M. Dräger, Andreas Faeder, James R. Feng, Song Freire, Juliana Fröhlich, Fabian Glazier, James A. Gorochowski, Thomas E. Helikar, Tomas Hoops, Stefan Imoukhuede, Princess Keating, Sarah M. Konig, Matthias Laubenbacher, Reinhard Loew, Leslie M. Lopez, Carlos F. Lytton, William W. McCulloch, Andrew Mendes, Pedro Myers, Chris J. Myers, Jerry G. Mulugeta, Lealem Niarakis, Anna van Niekerk, David D. Olivier, Brett G. Patrie, Alexander A. Quardokus, Ellen M. Radde, Nicole Rohwer, Johann M. Sahle, Sven Schaff, James C. Sego, T.J. Shin, Janis Snoep, Jacky L. Vadigepalli, Rajanikanth Wiley, H. Steve Waltemath, Dagmar Moraru, Ion Department of Bioengineering University of Washington SeattleWA98195-5061 United States Intelligent Systems Engineering and Biocomplexity Institute Indiana University Street BloomingtonIN47408 United States Center for Cardiovascular Biology University of Washington SeattleWA98195-5061 United States eScience Institute University of Washington SeattleWA98195-5061 United States Institute for Stem Cell and Regenerative Medicine University of Washington SeattleWA98195-5061 United States School of Biological Sciences University of Bristol 24 Tyndall Avenue BristolBS8 1TQ United Kingdom Departments of Physiology & Pharmacology Neurology Downstate Health Science University BrooklynNY11203 United States Department of Neurology Kings County Hospital BrooklynNY11203 United States NASA-John H. Glenn Research Center MS 110-3 21000 Brookpark Road ClevelandOH44135 United States Center for Cell Analysis and Modeling UConn Health 263 Farmington Avenue FarmingtonCT06030-6406 United States Amsterdam Institute for Life and Environment Vrije Universiteit Amsterdam De Boelelaan 1108 Amsterdam1081 HZ Netherlands Department of Pathology and Genomic Medicine Thomas Jefferson University 1020 Locust St PhiladelphiaPA19107 United States Biological Sciences Division Pacific Northwest National Laboratory 902 Battelle Blvd RichlandWA99354 United States Auckland Bioengineering Institute University of Auckland Auckland1010 New Zealand Center of Integrative Biology University of Toulouse III-Paul Sabatier 165 Rue Marianne Grunberg-Manago Toulouse31400 France Lifeware Group Inria Building Alan Turing 1 Rue Honoré d’Estienne d’Orves Palaiseau91120 France Multiscale Modeling Group Altos Labs Redwood CityCA94065 United States partner site Tübingen Tübingen Germany Ottfried-Müller-Str. 37 Tübingen72076 Germany 06120 Germany Department of Computer Science Center for Data Science New York University New YorkNY11201 United States Department of Bi

Guidelines for managing scientific data have been established under the FAIR principles requiring that data be Findable, Accessible, Interoperable, and Reusable. In many scientific disciplines, especially computational biology, both data and models are key to progress. For this reason, and recognizing that such models are a very special type of "data", we argue that computational models, especially mechanistic models prevalent in medicine, physiology and systems biology, deserve a complementary set of guidelines. We propose the CURE principles, emphasizing that models should be Credible, Understandable, Reproducible, and Extensible. We delve into each principle, discussing verification, validation, and uncertainty quantification for model credibility;the clarity of model descriptions and annotations for understandability;adherence to standards and open science practices for reproducibility;and the use of open standards and modular code for extensibility and reuse. We outline recommended and baseline requirements for each aspect of CURE, aiming to enhance the impact and trustworthiness of computational models, particularly in biomedical applications where credibility is paramount. Our perspective underscores the need for a more disciplined approach to modeling, aligning with emerging trends such as Digital Twins and emphasizing the importance of data and modeling standards for interoperability and reuse. Finally, we emphasize that given the non-trivial effort required to implement the guidelines, the community moves to automate as many of the guidelines as possible. © 2025, CC BY.

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Automated detection of corrosion in used nuclear fuel dry storage canisters using residual neural networks

arXiv

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arXiv 2020年

作者： Papamarkou, Theodore Guy, Hayley Kroencke, Bryce Miller, Jordan Robinette, Preston Schultz, Daniel Hinkle, Jacob Pullum, Laura Schuman, Catherine Renshaw, Jeremy Chatzidakis, Stylianos Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak RidgeTN United States Department of Mathematics North Carolina State University RaleighNC United States Department of Computer Science University of California DavisCA United States Center for Cognitive Ubiquitous Computing Arizona State University TempeAZ United States Presbyterian College ClintonSC United States Innovative Computing Laboratory University of Tennessee KnoxvilleTN United States Computer Science and Mathematics Division Oak Ridge National Laboratory Oak RidgeTN United States Electric Power Research Institute Palo AltoCA United States Reactor and Nuclear Systems Division Oak Ridge National Laboratory Oak RidgeTN United States

Nondestructive evaluation methods play an important role in ensuring component integrity and safety in many industries. Operator fatigue can play a critical role in the reliability of such methods. This is important for inspecting high value assets or assets with a high consequence of failure, such as aerospace and nuclear components. Recent advances in convolution neural networks can support and automate these inspection efforts. This paper proposes using residual neural networks (ResNets) for real-time detection of corrosion, including iron oxide discoloration, pitting and stress corrosion cracking, in dry storage stainless steel canisters housing used nuclear fuel. The proposed approach crops nuclear canister images into smaller tiles, trains a ResNet on these tiles, and classifies images as corroded or intact using the per-image count of tiles predicted as corroded by the ResNet. The results demonstrate that such a deep learning approach allows to detect the locus of corrosion via smaller tiles, and at the same time to infer with high accuracy whether an image comes from a corroded canister. Thereby, the proposed approach holds promise to automate and speed up nuclear fuel canister inspections, to minimize inspection costs, and to partially replace human-conducted onsite inspections, thus reducing radiation doses to personnel. Copyright © 2020, The Authors. All rights reserved.

关键词： Deep learning

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Achieving trust-based and privacy-preserving customer selection in ubiquitous computing

arXiv

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arXiv 2019年

作者： Zhang, Chuan Zhu, Liehuang Xu, Chang Sharif, Kashif Liu, Ximeng Du, Xiaojiang Guizani, Mohsen Beijing Engineering Research Center of Massive Language Information Processing and Cloud Computing Application School of Computer Science and Technology Beijing Institute of Technology Beijing China School of Information Systems Singapore Management University College of Mathematics and Computer Science Fuzhou University Department of Computer and Information Sciences Temple University Philadelphia United States Department of Electrical and Computer Engineering University of Idaho MoscowID United States

The recent proliferation of smart devices has given rise to ubiquitous computing, an emerging computing paradigm which allows anytime & anywhere computing possible. In such a ubiquitous computing environment, customers release different computing or sensing tasks, and people, also known as data processors, participate in these tasks and get paid for providing their idle computing and communication resources. Thus, how to select an appropriate and reliable customer while not disclosing processors' privacy has become an interesting problem. In this article, we present a trust-based and privacy-preserving customer selection scheme in ubiquitous computing, called TPCS, to enable potential processors select the customers with good reputation. The basic concept of TPCS is that each data processor holds a trust value, and the reputation score of the customer is calculated based on processors' trust values and feedbacks via a truth discovery process. To preserve processors' privacy, pseudonyms and Paillier cryptosystem are applied to conceal each processor's real identity. In addition, three authentication protocols are designed to ensure that only the valid data processors (i.e., the processors registering in the system, holding the truthful trust values, and joining the computing tasks) can pass the authentication. A comprehensive security analysis is conducted to prove that our proposed TPCS scheme is secure and can defend against several sophisticated attacks. Moreover, extensive simulations are conducted to demonstrate the correctness and effectiveness of the proposed scheme. Copyright © 2019, The Authors. All rights reserved.

关键词： Ubiquitous computing

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Correction to: Type 2 Diabetes with Artificial Intelligence Machine Learning: Methods and Evaluation

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Archives of Computational Methods in Engineering 2021年第7期28卷 5039-5039页

作者： Ismail, Leila Materwala, Huned Tayefi, Maryam Ngo, Phuong Karduck, Achim P. Intelligent Distributed Computing and Systems Research Laboratory Department of Computer Science and Software Engineering College of Information Technology United Arab Emirates University Al Ain Abu Dhabi United Arab Emirates National Water and Energy Center United Arab Emirates University Al Ain Abu Dhabi United Arab Emirates Norwegian Centre for E-Health Research Tromsø Norway Faculty of Informatics Furtwangen University Furtwangen Germany

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Patterns of somatic structural variation in human cancer genomes (vol 578, pg 112, 2020)

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NATURE 2023年第7948期614卷 E38-E38页

作者： Li, Yilong Roberts, Nicola D. Wala, Jeremiah A. Shapira, Ofer Schumacher, Steven E. Kumar, Kiran Khurana, Ekta Waszak, Sebastian Korbel, Jan O. Haber, James E. Imielinski, Marcin Weischenfeldt, Joachim Beroukhim, Rameen Campbell, Peter J. Cancer Genome Project Wellcome Trust Sanger Institute Hinxton UK Totient Inc Cambridge MA USA Wellcome Sanger Institute Wellcome Genome Campus Hinxton UK Department of Haematology University of Cambridge Cambridge UK Cambridge University Hospitals NHS Foundation Trust Cambridge UK Korea Advanced Institute of Science and Technology Daejeon South Korea Department of Zoology Genetics and Physical Anthropology University of Santiago de Compostela Santiago de Compostela Spain Centre for Research in Molecular Medicine and Chronic Diseases (CIMUS) University of Santiago de Compostela Santiago de Compostela Spain The Biomedical Research Centre (CINBIO) University of Vigo Vigo Spain Centre for Research in Molecular Medicine and Chronic Diseases (CiMUS) Universidade de Santiago de Compostela Santiago de Compostela Spain Department of Zoology Genetics and Physical Anthropology (CiMUS) Universidade de Santiago de Compostela Santiago de Compostela Spain The Biomedical Research Centre (CINBIO) Universidade de Vigo Vigo Spain The Broad Institute of Harvard and MIT Cambridge MA USA Bioinformatics and Integrative Genomics Harvard University Cambridge MA USA Department of Cancer Biology Dana-Farber Cancer Institute Boston MA USA Broad Institute of MIT and Harvard Cambridge MA USA Department of Medical Oncology Dana-Farber Cancer Institute Boston MA USA Harvard Medical School Boston MA USA Massachusetts General Hospital Center for Cancer Research Charlestown MA USA Dana-Farber Cancer Institute Boston MA USA Department of Biostatistics and Computational Biology Dana-Farber Cancer Institute and Harvard Medical School Boston MA USA Weill Cornell Medical College New York NY USA Department of Physiology and Biophysics Weill Cornell Medicine New York NY USA Institute for Computational Biomedicine Weill Cornell Medicine New York NY USA Controlled Department and Institution New York NY USA Englander Institute for Precision Medicine Weill Cornell Medicine Ne

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