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arXiv 2020年

作者： Sun, Qiming Zhang, Xing Banerjee, Samragni Bao, Peng Barbry, Marc Blunt, Nick S. Bogdanov, Nikolay A. Booth, George H. Chen, Jia Cui, Zhi-Hao Eriksen, Janus Juul Gao, Yang Guo, Sheng Hermann, Jan Hermes, Matthew R. Koh, Kevin Koval, Peter Lehtola, Susi Li, Zhendong Liu, Junzi Mardirossian, Narbe McClain, James D. Motta, Mario Mussard, Bastien Pham, Hung Q. Pulkin, Artem Purwanto, Wirawan Robinson, Paul J. Ronca, Enrico Sayfutyarova, Elvira Scheurer, Maximilian Schurkus, Henry F. Smith, James E.T. Sun, Chong Sun, Shi-Ning Upadhyay, Shiv Wagner, Lucas K. Wang, Xiao White, Alec Whitfield, James Daniel Williamson, Mark J. Wouters, Sebastian Yang, Jun Yu, Jason M. Zhu, Tianyu Berkelbach, Timothy C. Sharma, Sandeep Sokolov, Alexander Yu. Chan, Garnet Kin-Lic AxiomQuant Investment Management LLC Shanghai200120 China Division of Chemistry and Chemical Engineering California Institute of Technology PasadenaCA91125 United States Department of Chemistry and Biochemistry The Ohio State University ColumbusOH43210 United States Beijing National Laboratory for Molecular Sciences State Key Laboratory for Structural Chemistry of Unstable and Stable Species Institute of Chemistry Chinese Academy of Sciences Beijing100190 China Simbeyond B.V. P.O. Box 513 EindhovenNL-5600 MB Netherlands Department of Chemistry Lensfield Road CambridgeCB2 1EW United Kingdom Max Planck Institute for Solid State Research Heisenbergstraße 1 Stuttgart70569 Germany Department of Physics King's College London Strand LondonWC2R 2LS United Kingdom Department of Physics University of Florida GainesvilleFL32611 United States Quantum Theory Project University of Florida GainesvilleFL32611 United States School of Chemistry University of Bristol Cantock's Close BristolBS8 1TS United Kingdom Division of Engineering and Applied Science California Institute of Technology PasadenaCA91125 United States Google Inc. Mountain ViewCA94043 United States FU Berlin Department of Mathematics and Computer Science Arnimallee 6 Berlin14195 Germany TU Berlin Machine Learning Group Marchstr. 23 Berlin10587 Germany Department of Chemistry Chemical Theory Center Supercomputing Institute University of Minnesota 207 Pleasant Street SE MinneapolisMN55455 United States Department of Chemistry and Biochemistry The University of Notre Dame du Lac 251 Nieuwland Science Hall Notre DameIN46556 United States Simune Atomistics S.L. Avenida Tolosa 76 Donostia-San Sebastian Spain HelsinkiFI-00014 Finland Key Laboratory of Theoretical and Computational Photochemistry Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Chemistry The Johns Hopkins University BaltimoreMD21218 United States AMGEN

PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present paper explains the design and philosophy behind PYSCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PYSCF as a development environment. We then summarize the capabilities of PYSCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PYSCF across the domains of quantum chemistry, materials science, machine learning and quantum information science. Copyright © 2020, The Authors. All rights reserved.

关键词： Python

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Constructing Impactful machine learning research for Astronomy: Best Practices for researchers and Reviewers

arXiv

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arXiv 2023年

作者： Huppenkothen, Daniela Ntampaka, Michelle Ho, Matthew Fouesneau, Morgan Nord, Brian Peek, J.E.G. Walmsley, Mike Wu, John F. Avestruz, C. Buck, Tobias Brescia, Massimo Finkbeiner, Douglas P. Goulding, Andy D. Kacprzak, T. Melchior, Peter Pasquato, Mario Ramachandra, Nesar Ting, Yuan-Sen van de Ven, Glenn Villar, Soledad Villar, V.A. Zinger, Elad SRON Netherlands Institute for Space Research Niels Bohrweg 4 Leiden2333CA Netherlands Anton Pannekoek Institute for Astronomy University of Amsterdam Science Park 904 Amsterdam1098 XH Netherlands Space Telescope Science Institute BaltimoreMD21218 United States Department of Physics & Astronomy Johns Hopkins University BaltimoreMD21218 United States UMR 7095 98 bis bd Arago ParisF-75014 France Königstuhl 17 HeidelbergD-69117 Germany Fermi National Accelerator Laboratory P. O. Box 500 BataviaIL60510 United States Kavli Institute for Cosmological Physics University of Chicago ChicagoIL60637 United States Department of Astronomy and Astrophysics University of Chicago ChicagoIL60637 United States Jodrell Bank Centre for Astrophysics Department of Physics & Astronomy University of Manchester ManchesterM13 9PL United Kingdom Dunlap Institute for Astronomy & Astrophysics University of Toronto 50 St. George Street TorontoONM5S 3H4 Canada Leinweber Center for Theoretical Physics University of Michigan Ann ArborMI48109 United States Department of Physics University of Michigan Ann ArborMI48109 United States Universität Heidelberg Interdisziplinäres Zentrum für Wissenschaftliches Rechnen Im Neuenheimer Feld 205 Heidelberg69120 Germany Universität Heidelberg Zentrum für Astronomie Institut für Theoretische Astrophysik Albert-Ueberle-Straße 2 Heidelberg69120 Germany Department of Physics "E. Pancini " University Federico II of Napoli Via Cinthia 21 NapoliI-80126 Italy INAF Astronomical Observatory of Capodimonte Salita Moiariello 16 NapoliI-80131 Italy Department of Physics Harvard University 17 Oxford St. CambridgeMA02138 United States Harvard-Smithsonian Center for Astrophysics 60 Garden St. CambridgeMA02138 United States Department of Astrophysical Sciences Princeton University PrincetonNJ08544 United States Swiss Data Science Center Paul Scherrer Institute Villigen5303 Switzerland Center for Statistics & Machine Learn

machine learning has rapidly become a tool of choice for the astronomical community. It is being applied across a wide range of wavelengths and problems, from the classification of transients to neural network emulators of cosmological simulations, and is shifting paradigms about how we generate and report scientific results. At the same time, this class of method comes with its own set of best practices, challenges, and drawbacks, which, at present, are often reported on incompletely in the astrophysical literature. With this paper, we aim to provide a primer to the astronomical community, including authors, reviewers, and editors, on how to implement machine learning models and report their results in a way that ensures the accuracy of the results, reproducibility of the findings, and usefulness of the method. Copyright © 2023, The Authors. All rights reserved.

关键词： machine learning

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Analysis of the BraTS 2023 Intracranial Meningioma Segmentation Challenge

arXiv

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arXiv 2024年

作者： LaBella, Dominic Baid, Ujjwal Khanna, Omaditya McBurney-Lin, Shan McLean, Ryan Nedelec, Pierre Rashid, Arif Tahon, Nourel Hoda Altes, Talissa Bhalerao, Radhika Dhemesh, Yaseen Godfrey, Devon Hilal, Fathi Floyd, Scott Janas, Anastasia Kazerooni, Anahita Fathi Kirkpatrick, John Kent, Collin Kofler, Florian Leu, Kevin Maleki, Nazanin Menze, Bjoern Pajot, Maxence Reitman, Zachary J. Rudie, Jeffrey D. Saluja, Rachit Velichko, Yury Wang, Chunhao Warman, Pranav Adewole, Maruf Albrecht, Jake Anazodo, Udunna Anwar, Syed Muhammad Bergquist, Timothy Chen, Sully Francis Chung, Verena Conte, Gian-Marco Dako, Farouk Eddy, James Ezhov, Ivan Khalili, Nastaran Iglesias, Juan Eugenio Jiang, Zhifan Johanson, Elaine Van Leemput, Koen Li, Hongwei Bran Linguraru, Marius George Liu, Xinyang Mahtabfar, Aria Meier, Zeke Moawad, Ahmed W. Mongan, John Piraud, Marie Shinohara, Russell Takeshi Wiggins, Walter F. Abayazeed, Aly H. Akinola, Rachel Jakab, András Bilello, Michel de Verdier, Maria Correia Crivellaro, Priscila Davatzikos, Christos Farahani, Keyvan Freymann, John Hess, Christopher Huang, Raymond Lohmann, Philipp Moassefi, Mana Pease, Matthew W. Vollmuth, Phillipp Sollmann, Nico Diffley, David Nandolia, Khanak K. Warren, Daniel I. Hussain, Ali Fehringer, Pascal Bronstein, Yulia Deptula, Lisa Stein, Evan G. Taherzadeh, Mahsa de Oliveira, Eduardo Portela Haughey, Aoife Kontzialis, Marinos Saba, Luca Turner, Benjamin Brüßeler, Melanie M.T. Ansari, Shehbaz Gkampenis, Athanasios Weiss, David Maximilian Mansour, Aya Shawali, Islam H. Yordanov, Nikolay Stein, Joel M. Hourani, Roula Moshebah, Mohammed Yahya Abouelatta, Ahmed Magdy Rizvi, Tanvir Willms, Klara Martin, Dann C. Okar, Abdullah D'Anna, Gennaro Taha, Ahmed Sharifi, Yasaman Faghani, Shahriar Kite, Dominic Pinho, Marco Haider, Muhammad Ammar Aristizabal, Alejandro Karargyris, Alexandros Kassem, Hasan Pati, Sarthak Sheller, Micah Alonso-Basanta, Michelle Villanueva-Meyer, Javier Rauschecker, Andreas M. Nada, Ayman Aboian, Mariam Flanders, Adam E. Wiestler, Benedikt Bakas, Spyridon Ca Duke University Medical Center Department of Radiation Oncology DurhamNC United States Division of Computational Pathology Department of Pathology Laboratory Medicine Indiana University School of Medicine IndianapolisIN United States Center for Federated Learning in Medicine Indiana University IndianapolisIN United States Department of Neurosurgery Thomas Jefferson University PhiladelphiaPA United States University of California San FranciscoCA United States Yale University New HavenCT United States Department of Radiation Oncology Perelman School of Medicine University of Pennsylvania PhiladelphiaPA United States University of Missouri ColumbiaMO United States Department of Biostatistics and Health Data Science Indiana University School of Medicine IndianapolisIN United States Children's Hospital of Philadelphia University of Pennsylvania PhiladelphiaPA United States University of Pennsylvania PhiladelphiaPA United States Helmholtz AI Helmholtz Munich Germany Department of Informatics Technical University Munich Germany TranslaTUM - Central Institute for Translational Cancer Research Technical University of Munich Germany Department of Diagnostic and Interventional Neuroradiology School of Medicine Klinikum rechts der Isar Technical University of Munich Germany San FranciscoCA United States Biomedical Image Analysis and Machine Learning Department of Quantitative Biomedicine University of Zurich Switzerland Department of Neuroradiology Technical University of Munich Munich Germany University of San Diego CA United States Cornell University IthacaNY United States Department of Radiology Northwestern University EvanstonIL United States Duke University Medical Center School of Medicine DurhamNC United States Lab Crestview Radiology Lagos Nigeria Sage Bionetworks United States McGill University MontrealQC Canada Children's National Hospital WashingtonDC United States George Washington University WashingtonDC United State

We describe the design and results from the BraTS 2023 Intracranial Meningioma Segmentation Challenge. The BraTS Meningioma Challenge differed from prior BraTS Glioma challenges in that it focused on meningiomas, which are typically benign extra-axial tumors with diverse radiologic and anatomical presentation and a propensity for multiplicity. Nine participating teams each developed deep-learning automated segmentation models using image data from the largest multi-institutional systematically expert annotated multilabel multi-sequence meningioma MRI dataset to date, which included 1000 training set cases, 141 validation set cases, and 283 hidden test set cases. Each case included T2, T2/FLAIR, T1, and T1Gd brain MRI sequences with associated tumor compartment labels delineating enhancing tumor, non-enhancing tumor, and surrounding non-enhancing T2/FLAIR hyperintensity. Participant automated segmentation models were evaluated and ranked based on a scoring system evaluating lesion-wise metrics including dice similarity coefficient (DSC) and 95% Hausdorff Distance. The top ranked team had a lesion-wise median dice similarity coefficient (DSC) of 0.976, 0.976, and 0.964 for enhancing tumor, tumor core, and whole tumor, respectively and a corresponding average DSC of 0.899, 0.904, and 0.871, respectively. These results serve as state-of-the-art benchmarks for future pre-operative meningioma automated segmentation algorithms. Additionally, we found that 1286 of 1424 cases (90.3%) had at least 1 compartment voxel abutting the edge of the skull-stripped image edge, which requires further investigation into optimal pre-processing face anonymization steps. © 2024, CC BY.

关键词： Tumors

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Correction: Assessing real-world gait with digital technology? Validation, insights and recommendations from the Mobilise-D consortium

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Journal of neuroengineering and rehabilitation 2024年第1期21卷 71页

作者： M Encarna Micó-Amigo Tecla Bonci Anisoara Paraschiv-Ionescu Martin Ullrich Cameron Kirk Abolfazl Soltani Arne Küderle Eran Gazit Francesca Salis Lisa Alcock Kamiar Aminian Clemens Becker Stefano Bertuletti Philip Brown Ellen Buckley Alma Cantu Anne-Elie Carsin Marco Caruso Brian Caulfield Andrea Cereatti Lorenzo Chiari Ilaria D'Ascanio Bjoern Eskofier Sara Fernstad Marcel Froehlich Judith Garcia-Aymerich Clint Hansen Jeffrey M Hausdorff Hugo Hiden Emily Hume Alison Keogh Felix Kluge Sarah Koch Walter Maetzler Dimitrios Megaritis Arne Mueller Martijn Niessen Luca Palmerini Lars Schwickert Kirsty Scott Basil Sharrack Henrik Sillén David Singleton Beatrix Vereijken Ioannis Vogiatzis Alison J Yarnall Lynn Rochester Claudia Mazzà Silvia Del Din Translational and Clinical Research Institute Faculty of Medical Sciences Newcastle University Newcastle Upon Tyne UK. Department of Mechanical Engineering and Insigneo Institute for in Silico Medicine The University of Sheffield Sheffield UK. Laboratory of Movement Analysis and Measurement Ecole Polytechnique Federale de Lausanne Lausanne Switzerland. Machine Learning and Data Analytics Lab Department of Artificial Intelligence in Biomedical Engineering Friedrich-Alexander-Universität Erlangen Nürnberg Erlangen Germany. Center for the Study of Movement Cognition and Mobility Neurological Institute Tel Aviv Sourasky Medical Center Tel Aviv Israel. Department of Biomedical Sciences University of Sassari Sassari Italy. Department of Electronics and Telecommunications Politecnico di Torino Turin Italy. National Institute for Health and Care Research (NIHR) Newcastle Biomedical Research Centre (BRC) Newcastle University and The Newcastle Upon Tyne Hospitals NHS Foundation Trust Newcastle Upon Tyne UK. Robert Bosch Gesellschaft für Medizinische Forschung Stuttgart Germany. The Newcastle Upon Tyne Hospitals NHS Foundation Trust Newcastle Upon Tyne UK. School of Computing Newcastle University Newcastle Upon Tyne UK. Barcelona Institute for Global Health (ISGlobal) Barcelona Spain. Universitat Pompeu Fabra Barcelona Catalonia Spain. CIBER Epidemiología y Salud Pública (CIBERESP) Madrid Spain. Insight Centre for Data Analytics University College Dublin Dublin Ireland. School of Public Health Physiotherapy and Sports Science University College Dublin Dublin Ireland. Department of Electrical Electronic and Information Engineering «Guglielmo Marconi» University of Bologna Bologna Italy. Health Sciences and Technologies-Interdepartmental Center for Industrial Research (CIRI-SDV) University of Bologna Bologna Italy. Grünenthal GmbH Aachen Germany. Department of Neurology University Medical Center Schleswig-Holstein Campus Kiel Kiel Germany. Sagol School of Neuroscien

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Author Correction: Federated learning enables big data for rare cancer boundary detection

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Nature communications 2023年第1期14卷 436页

作者： Sarthak Pati Ujjwal Baid Brandon Edwards Micah Sheller Shih-Han Wang G Anthony Reina Patrick Foley Alexey Gruzdev Deepthi Karkada Christos Davatzikos Chiharu Sako Satyam Ghodasara Michel Bilello Suyash Mohan Philipp Vollmuth Gianluca Brugnara Chandrakanth J Preetha Felix Sahm Klaus Maier-Hein Maximilian Zenk Martin Bendszus Wolfgang Wick Evan Calabrese Jeffrey Rudie Javier Villanueva-Meyer Soonmee Cha Madhura Ingalhalikar Manali Jadhav Umang Pandey Jitender Saini John Garrett Matthew Larson Robert Jeraj Stuart Currie Russell Frood Kavi Fatania Raymond Y Huang Ken Chang Carmen Balaña Jaume Capellades Josep Puig Johannes Trenkler Josef Pichler Georg Necker Andreas Haunschmidt Stephan Meckel Gaurav Shukla Spencer Liem Gregory S Alexander Joseph Lombardo Joshua D Palmer Adam E Flanders Adam P Dicker Haris I Sair Craig K Jones Archana Venkataraman Meirui Jiang Tiffany Y So Cheng Chen Pheng Ann Heng Qi Dou Michal Kozubek Filip Lux Jan Michálek Petr Matula Miloš Keřkovský Tereza Kopřivová Marek Dostál Václav Vybíhal Michael A Vogelbaum J Ross Mitchell Joaquim Farinhas Joseph A Maldjian Chandan Ganesh Bangalore Yogananda Marco C Pinho Divya Reddy James Holcomb Benjamin C Wagner Benjamin M Ellingson Timothy F Cloughesy Catalina Raymond Talia Oughourlian Akifumi Hagiwara Chencai Wang Minh-Son To Sargam Bhardwaj Chee Chong Marc Agzarian Alexandre Xavier Falcão Samuel B Martins Bernardo C A Teixeira Flávia Sprenger David Menotti Diego R Lucio Pamela LaMontagne Daniel Marcus Benedikt Wiestler Florian Kofler Ivan Ezhov Marie Metz Rajan Jain Matthew Lee Yvonne W Lui Richard McKinley Johannes Slotboom Piotr Radojewski Raphael Meier Roland Wiest Derrick Murcia Eric Fu Rourke Haas John Thompson David Ryan Ormond Chaitra Badve Andrew E Sloan Vachan Vadmal Kristin Waite Rivka R Colen Linmin Pei Murat Ak Ashok Srinivasan J Rajiv Bapuraj Arvind Rao Nicholas Wang Ota Yoshiaki Toshio Moritani Sevcan Turk Joonsang Lee Snehal Prabhudesai Fanny Morón Jacob Mandel Konstantinos Kamnitsas Ben Glocker Luke V M Dixon Matthew Williams Peter Zamp Center for Biomedical Image Computing and Analytics (CBICA) University of Pennsylvania Philadelphia PA USA. Department of Radiology Perelman School of Medicine University of Pennsylvania Philadelphia PA USA. Department of Pathology and Laboratory Medicine Perelman School of Medicine University of Pennsylvania Philadelphia PA USA. Department of Informatics Technical University of Munich Munich Bavaria Germany. Intel Corporation Santa Clara CA USA. Department of Neuroradiology Heidelberg University Hospital Heidelberg Germany. Clinical Cooperation Unit Neuropathology German Cancer Consortium (DKTK) within the German Cancer Research Center (DKFZ) Heidelberg Germany. Department of Neuropathology Heidelberg University Hospital Heidelberg Germany. Division of Medical Image Computing German Cancer Research Center Heidelberg Germany. Pattern Analysis and Learning Group Department of Radiation Oncology Heidelberg University Hospital Heidelberg Germany. Neurology Clinic Heidelberg University Hospital Heidelberg Germany. Department of Radiology & Biomedical Imaging University of California San Francisco San Francisco CA USA. Symbiosis Center for Medical Image Analysis Symbiosis International University Pune Maharashtra India. Department of Neuroimaging and Interventional Radiology National Institute of Mental Health and Neurosciences Bangalore Karnataka India. Department of Radiology School of Medicine and Public Health University of Wisconsin Madison WI USA. Department of Medical Physics School of Medicine and Public Health University of Wisconsin Madison WI USA. Leeds Teaching Hospitals Trust Department of Radiology Leeds UK. Department of Radiology Brigham and Women's Hospital Harvard Medical School Boston MA USA. Athinoula A. Martinos Center for Biomedical Imaging Massachusetts General Hospital Charlestown MA USA. Catalan Institute of Oncology Badalona Spain. Consorci MAR Parc de Salut de Barcelona Catalonia Spain. Department of Radiology (IDI

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