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arXiv 2022年

作者： Martin, Hector Garcia Radivojevic, Tijana Zucker, Jeremy Bouchard, Kristofer Sustarich, Jess Peisert, Sean Arnold, Dan Hillson, Nathan Babnigg, Gyorgy Marti, Jose Manuel Mungall, Christopher J. Beckham, Gregg T. Waldburger, Lucas Carothers, James Sundaram, ShivShankar Agarwal, Deb Simmons, Blake A. Backman, Tyler Banerjee, Deepanwita Tanjore, Deepti Ramakrishnan, Lavanya Singh, Anup Lawrence Berkeley National Laboratory Biological Systems and Engineering Division BerkeleyCA United States Department of Energy Agile BioFoundry EmeryvilleCA United States Joint BioEnergy Institute EmeryvilleCA United States BCAM Basque Center for Applied Mathematics Bilbao Spain Lawrence Berkeley National Laboratory Scientific Data Division BerkeleyCA United States Helen Wills Neuroscience Institute Redwood Center for Theoretical Neuroscience BerkeleyCA United States Lawrence Berkeley National Laboratory Energy Storage and Distributed Resources Division BerkeleyCA United States University of California Davis Department of Computer Science DavisCA United States Global Security Computing Applications Division Lawrence Livermore National Laboratory LivermoreCA United States Engineering Directorate Lawrence Livermore National Laboratory LivermoreCA United States Center for Bioengineering Lawrence Livermore National Laboratory LivermoreCA United States Department of Chemical Engineering Molecular Engineering & Sciences Institute Center for Synthetic Biology University of Washington SeattleWA United States Biosciences Division Argonne National Laboratory ArgonneIL United States Advanced Biofuels and Bioproducts Process Development Unit Lawrence Berkeley National Laboratory BerkeleyCA United States Biomaterials and Biomanufacturing Division Sandia National Laboratories LivermoreCA United States Earth and Biological Sciences Division Pacific Northwest National Laboratories RichlandWA United States Resources and Enabling Sciences Center National Renewable Energy Laboratory GoldenCO80401 United States Department of Bioengineering University of California BerkeleyCA United States

Self-driving labs (SDLs) combine fully automated experiments with artificial intelligence (AI) that decides the next set of experiments. Taken to their ultimate expression, SDLs could usher a new paradigm of scientific research, where the world is probed, interpreted, and explained by machines for human benefit. While there are functioning SDLs in the fields of chemistry and materials science, we contend that synthetic biology provides a unique opportunity since the genome provides a single target for affecting the incredibly wide repertoire of biological cell behavior. However, the level of investment required for the creation of biological SDLs is only warranted if directed towards solving difficult and enabling biological questions. Here, we discuss challenges and opportunities in creating SDLs for synthetic biology. © 2022, CC BY.

关键词： Synthetic biology

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Progression subtypes in Parkinson's disease: Results of an AI-based multi-cohort analysis

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Clinical Neurophysiology 2024年 159卷 e39-e39页

作者： Hähnel, T. Raschka, T. Sapienza, S. Klucken, J. Glaab, E. Corvol, J. Falkenburger, B. Fröhlich, H. Department of Neurology University Hospital and Faculty of Medicine Carl Gustav Carus TUD Dresden University of Technology Dresden Germany Department of Bioinformatics Fraunhofer Institute for Algorithms and Scientific Computing (SCAI) Sankt Augustin Germany Bonn-Aachen International Center for IT University of Bonn Bonn Germany Biomedical Data Science Luxembourg Centre for Systems Biomedicine (LCSB) University of Luxembourg Esch-sur-Alzette Luxembourg Luxembourg Institute of Health (LIH) Strassen Luxembourg Centre Hospitalier de Luxembourg (CHL) Luxembourg Sorbonne Université Paris Brain Institute – ICM Inserm CNRS Assistance Publique Hôpitaux de Paris Pitié-Salpêtrière Hospital Department of Neurology Paris France German Center for Neurodegenerative Diseases (DZNE) Tatzberg 41 01307 Dresden Germany

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Biomedical image analysis competitions: The state of current participation practice

arXiv

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arXiv 2022年

作者： Eisenmann, Matthias Reinke, Annika Weru, Vivienn Tizabi, Minu Dietlinde Isensee, Fabian Adler, Tim J. Godau, Patrick Cheplygina, Veronika Kozubek, Michal Maier-Hein, Klaus Jäger, Paul F. Kopp-Schneider, Annette Maier-Hein, Lena Ali, Sharib Gupta, Anubha Kybic, Jan Noble, Alison de Solórzano, Carlos Ortiz Pachade, Samiksha Petitjean, Caroline Sage, Daniel Wei, Donglai Wilden, Elizabeth Alapatt, Deepak Andrearczyk, Vincent Baid, Ujjwal Bakas, Spyridon Balu, Niranjan Bano, Sophia Bawa, Vivek Singh Bernal, Jorge Bodenstedt, Sebastian Casella, Alessandro Choi, Jinwook Commowick, Olivier Daum, Marie Depeursinge, Adrien Dorent, Reuben Egger, Jan Eichhorn, Hannah Engelhardt, Sandy Ganz, Melanie Girard, Gabriel Hansen, Lasse Heinrich, Mattias Heller, Nicholas Hering, Alessa Huaulmé, Arnaud Kim, Hyunjeong Li, Hongwei Bran Landman, Bennett Li, Jianning Ma, Jun Martel, Anne Martín-Isla, Carlos Menze, Bjoern Nwoye, Chinedu Innocent Oreiller, Valentin Padoy, Nicolas Pati, Sarthak Payette, Kelly Sudre, Carole van Wijnen, Kimberlin Vardazaryan, Armine Vercauteren, Tom Wagner, Martin Wang, Chuanbo Yap, Moi Hoon Yu, Zeyun Yuan, Chun Zenk, Maximilian Zia, Aneeq Zimmerer, David Bao, Rina Choi, Chanyeol Cohen, Andrew Dzyubachyk, Oleh Galdran, Adrian Gan, Tianyuan Guo, Tianqi Gupta, Pradyumna Haithami, Mahmood Ho, Edward Jang, Ikbeom Li, Zhili Luo, Zhengbo Lux, Filip Makrogiannis, Sokratis Müller, Dominik Oh, Young-Tack Pang, Subeen Pape, Constantin Polat, Gorkem Reed, Charlotte Rosalie Ryu, Kanghyun Scherr, Tim Thambawita, Vajira Wang, Haoyu Wang, Xinliang Xu, Kele Yeh, Hung Yeo, Doyeob Yuan, Yixuan Zeng, Yan Zhao, Xin Abbing, Julian Adam, Jannes Adluru, Nagesh Agethen, Niklas Ahmed, Salman Al Khalil, Yasmina Alenyà, Mireia Alhoniemi, Esa An, Chengyang Arega, Tewodros Weldebirhan Avisdris, Netanell Aydogan, Dogu Baran Bai, Yingbin Calisto, Maria Baldeon Basaran, Berke Doga Beetz, Marcel Bian, Hao Blansit, Kevin Bloch, Louise Bohnsack, Robert Bosticardo, Sara Breen, Jack Brudfors, Mikael Brüngel, Raphael Cabezas, Mariano Cacciola, Alb Heidelberg Division of Intelligent Medical Systems Germany Heidelberg HI Helmholtz Imaging Germany Faculty of Mathematics and Computer Science Heidelberg University Heidelberg Germany Heidelberg Division of Biostatistics Germany Heidelberg Division of Medical Image Computing Germany Heidelberg HI Applied Vision Lab Germany IT University of Copenhagen Copenhagen Denmark Centre for Biomedical Image Analysis Masaryk University Brno Czech Republic Heidelberg Interactive Machine Learning Group Germany Faculty of Mathematics and Computer Science and Medical Faculty Heidelberg University Heidelberg Germany NCT Heidelberg DKFZ University Hospital Heidelberg Germany School of Computing University of Leeds Leeds United Kingdom SBILab Department of ECE IIIT-Delhi India Faculty of Electrical Engineering Czech Technical University Prague Czech Republic Institute of Biomedical Engineering University of Oxford United Kingdom Center for Applied Medical Research Pamplona Spain Shri Guru Gobind Singhji Institute of Engineering and Technology Maharashtra Nanded India Université de Rouen Normandie France Lausanne Switzerland School of Engineering and Applied Science Harvard University United States ICube University of Strasbourg CNRS France Institute of Informatics School of Management HES-SO Valais-Wallis University of Applied Sciences and Arts Western Switzerland Techno-Pôle 3 Sierre3960 Switzerland Department of Nuclear Medicine and Molecular Imaging Lausanne University Hospital Rue du Bugnon 46 LausanneCH-1011 Switzerland University of Pennsylvania PhiladelphiaPA United States Department of Radiology University of Washington United States Wellcome EPSRC Centre for Interventional and Surgical Sciences University College London London United Kingdom Visual Artificial Intelligence Lab Oxford Brookes University Oxford United Kingdom Universitat Autònoma de Barcelona & Computer Vision Center Spain Dresden Fetscherstraße 74 PF 64 Dresden01307 Germany

The number of international benchmarking competitions is steadily increasing in various fields of machine learning (ML) research and practice. So far, however, little is known about the common practice as well as bottlenecks faced by the community in tackling the research questions posed. To shed light on the status quo of algorithm development in the specific field of biomedical imaging analysis, we designed an international survey that was issued to all participants of challenges conducted in conjunction with the IEEE ISBI 2021 and MICCAI 2021 conferences (80 competitions in total). The survey covered participants' expertise and working environments, their chosen strategies, as well as algorithm characteristics. A median of 72% challenge participants took part in the survey. According to our results, knowledge exchange was the primary incentive (70%) for participation, while the reception of prize money played only a minor role (16%). While a median of 80 working hours was spent on method development, a large portion of participants stated that they did not have enough time for method development (32%). 25% perceived the infrastructure to be a bottleneck. Overall, 94% of all solutions were deep learning-based. Of these, 84% were based on standard architectures. 43% of the respondents reported that the data samples (e.g., images) were too large to be processed at once. This was most commonly addressed by patch-based training (69%), downsampling (37%), and solving 3D analysis tasks as a series of 2D tasks. K-fold cross-validation on the training set was performed by only 37% of the participants and only 50% of the participants performed ensembling based on multiple identical models (61%) or heterogeneous models (39%). 48% of the respondents applied postprocessing steps. © 2022, CC BY.

关键词： Benchmarking

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Deep learning for multi-messenger astrophysics a gateway for discovery in the big data era

arXiv

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arXiv 2019年

作者： Allen, Gabrielle Andreoni, Igor Bachelet, Etienne Bruce Berriman, G. Bianco, Federica B. Biswas, Rahul Kind, Matias Carrasco Chard, Kyle Cho, Minsik Cowperthwaite, Philip S. Etienne, Zachariah B. George, Daniel Gibbs, Tom Graham, Matthew Gropp, William Gupta, Anushri Haas, Roland Huerta, E.A. Jennings, Elise Katz, Daniel S. Khan, Asad Kindratenko, Volodymyr Kramer, William T.C. Liu, Xin Mahabal, Ashish McHenry, Kenton Miller, J.M. Neubauer, M.S. Oberlin, Steve Olivas, Alexander R. Rosofsky, Shawn Ruiz, Milton Saxton, Aaron Schutz, Bernard Schwing, Alex Seidel, Ed Shapiro, Stuart L. Shen, Hongyu Shen, Yue Sipocz, Brigitta M. Sun, Lunan Towns, John Tsokaros, Antonios Wei, Wei Wells, Jack Williams, Timothy J. Xiong, Jinjun Zhao, Zhizhen NCSA University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Astronomy University of Illinois at Urbana-Champaign UrbanaIL61801 United States California Institute of Technology 1200 E California Blvd PasadenaCA91125 United States Las Cumbres Observatory 6740 Cortona Drive Suite 102 GoletaCA93117 United States Caltech/IPAC-NExScI 1200 E California Blvd PasadenaCA91125 United States Department of Physics and Astronomy University of Delaware NewarkDE19716 United States Joseph R. Biden Jr . School of Public Policy and Administration University of Delaware NewarkDE19716 United States Data Science Institute University of Delaware NewarkDE19716 United States Center for Urban Science and Progress New York University 370 Jay St BrooklynNY11201 United States The Oskar Klein Centre for Cosmoparticle Physics Stockholm University AlbaNova StockholmSE-106 91 Sweden University of Chicago ChicagoIL60605 United States IBM Systems AustinTX78717 United States Observatories of the Carnegie Institution for Science 813 Santa Barbara St. PasadenaCA91101 United States Department of Mathematics West Virginia University MorgantownWV26506 United States Center for Gravitational Waves and Cosmology West Virginia University Chestnut Ridge Research Building MorgantownWV26505 United States NVIDIA 2788 San Tomas Expressway Santa ClaraCA95050 United States Center for Data Driven Discovery Caltech PasadenaCA91125 United States Department of Computer Science University of Illinois at Urbana-Champaign UrbanaIL61801 United States Argonne National Laboratory Leadership Computing Facility LemontIL60439 United States Department of Electrical & Computer Engineering University of Illinois at Urbana-Champaign UrbanaIL61801 United States School of Information Sciences University of Illinois at Urbana-Champaign UrbanaIL61801 United States Department of Physics University of Illinois at Urbana-Champaign UrbanaIL61801 Unit

This report provides an overview of recent work that harnesses the Big data Revolution and Large Scale computing to address grand computational challenges in Multi-Messenger Astrophysics, with a particular emphasis on real-time discovery campaigns. Acknowledging the transdisciplinary nature of Multi-Messenger Astrophysics, this document has been prepared by members of the physics, astronomy, computer science, data science, software and cyberinfrastructure communities who attended the NSF-, DOE- and NVIDIA-funded "Deep Learning for Multi-Messenger Astrophysics: Real-time Discovery at Scale" workshop, hosted at the National Center for Supercomputing Applications, October 17-19, 2018. Highlights of this report include unanimous agreement that it is critical to accelerate the development and deployment of novel, signal-processing algorithms that use the synergy between artificial intelligence (AI) and high performance computing to maximize the potential for scientific discovery with Multi-Messenger Astrophysics. We discuss key aspects to realize this endeavor, namely (i) the design and exploitation of scalable and computationally efficient AI algorithms for Multi-Messenger Astrophysics;(ii) cyberinfrastructure requirements to numerically simulate astrophysical sources, and to process and interpret Multi-Messenger Astrophysics data;(iii) management of gravitational wave detections and triggers to enable electromagnetic and astro-particle follow-ups;(iv) a vision to harness future developments of machine and deep learning and cyberinfrastructure resources to cope with the scale of discovery in the Big data Era;(v) and the need to build a community that brings domain experts together with data scientists on equal footing to maximize and accelerate discovery in the nascent field of Multi-Messenger Astrophysics. Copyright © 2019, The Authors. All rights reserved.

关键词： Big data

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Identifying the best machine learning algorithms for brain tumor segmentation, progression assessment, and overall survival prediction in the BRATS challenge

arXiv

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arXiv 2018年

作者： Bakas, Spyridon Reyes, Mauricio Jakab, Andras Bauer, Stefan Rempfler, Markus Crimi, Alessandro Shinohara, Russell Takeshi Berger, Christoph Ha, Sung Min Rozycki, Martin Prastawa, Marcel Alberts, Esther Lipkova, Jana Freymann, John Kirby, Justin Bilello, Michel Fathallah-Shaykh, Hassan M. Wiest, Roland Kirschke, Jan Wiestler, Benedikt Colen, Rivka Kotrotsou, Aikaterini Lamontagne, Pamela Marcus, Daniel Milchenko, Mikhail Nazeri, Arash Weber, Marc-Andr Mahajan, Abhishek Baid, Ujjwal Gerstner, Elizabeth Kwon, Dongjin Acharya, Gagan Agarwal, Manu Alam, Mahbubul Albiol, Alberto Albiol, Antonio Albiol, Francisco J. Alex, Varghese Allinson, Nigel Amorim, Pedro H.A. Amrutkar, Abhijit Anand, Ganesh Andermatt, Simon Arbel, Tal Arbelaez, Pablo Avery, Aaron Azmat, Muneeza Pranjal, B. Bai, Wenjia Banerjee, Subhashis Barth, Bill Batchelder, Thomas Batmanghelich, Kayhan Battistella, Enzo Beers, Andrew Belyaev, Mikhail Bendszus, Martin Benson, Eze Bernal, Jose Bharath, Halandur Nagaraja Biros, George Bisdas, Sotirios Brown, James Cabezas, Mariano Cao, Shilei Cardoso, Jorge M. Carver, Eric N. Casamitjana, Adri Castillo, Laura Silvana Cat, Marcel Cattin, Philippe Cérigues, Albert Chagas, Vinicius S. Chandra, Siddhartha Chang, Yi-Ju Chang, Shiyu Chang, Ken Chazalon, Joseph Chen, Shengcong Chen, Wei Chen, Jefferson W. Chen, Zhaolin Cheng, Kun Choudhury, Ahana Roy Chylla, Roger Clrigues, Albert Colleman, Steven Colmeiro, Ramiro German Rodriguez Combalia, Marc Costa, Anthony Cui, Xiaomeng Dai, Zhenzhen Dai, Lutao Daza, Laura Alexandra Deutsch, Eric Ding, Changxing Dong, Chao Dong, Shidu Dudzik, Wojciech Eaton-Rosen, Zach Egan, Gary Escudero, Guilherme Estienne, Tho Everson, Richard Fabrizio, Jonathan Fan, Yong Fang, Longwei Feng, Xue Ferrante, Enzo Fidon, Lucas Fischer, Martin French, Andrew P. Fridman, Naomi Fu, Huan Fuentes, David Gao, Yaozong Gates, Evan Gering, David Gholami, Amir Gierke, Willi Glocker, Ben Gong, Mingming Gonzlez-Vill, Sandra Grosges, T. Guan, Yuanfang Guo, Sheng Gupta, Sudeep Han, Woo-Sup Han, Il Song Harmuth, Ko Center for Biomedical Image Computing and Analytics University of Pennsylvania PhiladelphiaPA United States Department of Radiology Perelman School of Medicine University of Pennsylvania PhiladelphiaPA United States Department of Pathology and Laboratory Medicine Perelman School of Medicine University of Pennsylvania PhiladelphiaPA United States Institute for Surgical Technology and Biomechanics University of Bern Bern Switzerland Center for MR-Research University Children's Hospital Zurich Zurich Switzerland Support Centre for Advanced Neuroimaging Inselspital Institute for Diagnostic and Interventional Neuroradiology Bern University Hospital Bern Switzerland University Hospital of Zurich Zurich Switzerland Center for Clinical Epidemiology and Biostatistics University of Pennsylvania Philadelphia United States Image-Based Biomedical Modeling Group Technical University of Munich Munich Germany Icahn School of Medicine Mount Sinai Health System New YorkNY United States Leidos Biomedical Research Inc. Frederick National Laboratory for Cancer Research FrederickMD21701 United States Cancer Imaging Program National Cancer Institute National Institutes of Health BethesdaMD20814 United States Department of Neurology University of Alabama at Birmingham BirminghamAL United States Department of Diagnostic Radiology University of Texas MD Anderson Cancer Center HoustonTX United States Department of Psychology Washington University St. LouisMO United States Neuroimaging Informatics and Analysis Center Washington University St. LouisMO United States Department of Radiology Washington University St. LouisMO United States Institute of Diagnostic and Interventional Radiology Pediatric Radiology and Neuroradiology University Medical Center Rostock Ernst-Heydemann-Str. 6 Rostock18057 Germany Tata Memorial Centre Homi Bhabha National Institute Mumbai India Shri Guru Gobind Singhji Institute of Engineering and Technology Nanded India NVIDIA Santa Clara

Gliomas are the most common primary brain malignancies, with different degrees of aggressiveness, variable prognosis and various heterogeneous histologic sub-regions, i.e., peritumoral edematous/invaded tissue, necrotic core, active and non-enhancing core. This intrinsic heterogeneity is also portrayed in their radio-phenotype, as their sub-regions are depicted by varying intensity profiles disseminated across multi-parametric magnetic resonance imaging (mpMRI) scans, reflecting varying biological properties. Their heterogeneous shape, extent, and location are some of the factors that make these tumors difficult to resect, and in some cases inoperable. The amount of resected tumor is a factor also considered in longitudinal scans, when evaluating the apparent tumor for potential diagnosis of progression. Furthermore, there is mounting evidence that accurate segmentation of the various tumor sub-regions can offer the basis for quantitative image analysis towards prediction of patient overall survival. This study assesses the state-of-the-art machine learning (ML) methods used for brain tumor image analysis in mpMRI scans, during the last seven instances of the International Brain Tumor Segmentation (BraTS) challenge, i.e., 2012-2018. Specifically, we focus on i) evaluating segmentations of the various glioma sub-regions in pre-operative mpMRI scans, ii) assessing potential tumor progression by virtue of longitudinal growth of tumor sub-regions, beyond use of the RECIST/RANO criteria, and iii) predicting the overall survival from pre-operative mpMRI scans of patients that underwent gross total resection. Finally, we investigate the challenge of identifying the best ML algorithms for each of these tasks, considering that apart from being diverse on each instance of the challenge, the multi-institutional mpMRI BraTS dataset has also been a continuously evolving/growing dataset. Copyright © 2018, The Authors. All rights reserved.

关键词： Tumors

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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

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JOURNAL OF CHEMINFORMATICS 2016年第1-Sup期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7–9 60487 Frankfurt Germany Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany GlaxoSmithKline Stevenage SG1 2NY UK Discngine Paris 75011 France Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA Center for Drug Research Ludwig-Maximilians University Munich Munich Germany Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany CAM-D Technologies Essen Germany Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany Leiden University Leiden Netherlands Culgi BV Berlin Germany Physikalische Chemie III TU Dortmund 44227 Dortmund Germany Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom Unilever Centre for Molecular Informatics Department of Chemistry Lensfield Road Cambridge CB2 1EW UK Centre for Molecular Science Informatics Department of Chemistry University of Cambridge Cambridge CB2 1EW UK Department of Chemistry Bar-Ilan University Ramat-Gan 5290002 Israel Department of Pharmaceutical Chemistry University of Marburg Marburg Germany Pharmaceutical and Medicinal Chemistry Institute of Pharmacy Freie Universität Berlin Königin-Luise Straße 2+4 14195 Berlin Germany Computer-Aided Drug Design Institute of Pharmacy Freie Universität Berlin 14195 Berlin Germany Center for Bioinformatics University of Hamburg 20146 Hamburg Germany Department of P

Information about several papers discussed at the 11th German Conference on Chemoinformatics (GCC) held November 8-10, 2015 sponsored by the Chemistry-Information-Computer (CIC) division of the German Chemical Society is presented. Topics include accurate description of protein-ligand binding and its functional activity, combination of chemoinformatics and bioinformatics using three dimensional structure of amino acids, and Human Genome Project leading to advancement in drug discovery.

关键词： CHEMINFORMATICS PREDICTION models MONTE Carlo method

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Roadmap on Electronic Structure Codes in the Exascale Era

arXiv

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arXiv 2022年

作者： Gavini, Vikram Baroni, Stefano Blum, Volker Bowler, David R. Buccheri, Alexander Chelikowsky, James R. Das, Sambit Dawson, William Delugas, Pietro Dogan, Mehmet Draxl, Claudia Galli, Giulia Genovese, Luigi Giannozzi, Paolo Giantomassi, Matteo Gonze, Xavier Govoni, Marco Gulans, Andris Gygi, François Herbert, John M. Kokott, Sebastian Kühne, Thomas D. Liou, Kai-Hsin Miyazaki, Tsuyoshi Motamarri, Phani Nakata, Ayako Pask, John E. Plessl, Christian Ratcliff, Laura E. Richard, Ryan M. Rossi, Mariana Schade, Robert Scheffler, Matthias Schütt, Ole Suryanarayana, Phanish Torrent, Marc Truflandier, Lionel Windus, Theresa L. Xu, Qimen Yu, Victor W.-Z. Perez, Danny Department of Mechanical Engineering University of Michigan Ann ArborMI48109 United States SISSA ISAS Trieste Trieste34136 Italy IOM-CNR Trieste Trieste34136 Italy Duke University DurhamNC27708 United States London Centre for Nanotechnology LondonWC1H 0AH United Kingdom WPI-MANA National Institute for Materials Science Ibaraki305-0044 Japan Humboldt-Universität zu Berlin Berlin10117 Germany McKetta Department of Chemical Engineering University of Texas at Austin AustinTX78712 United States Center for Computational Materials Oden Institute University of Texas at Austin AustinTX78712 United States Department of Physics University of Texas at Austin AustinTX78712 United States RIKEN Center for Computational Science Hyogo Kobe650-0047 Japan Pritzker School of Molecular Engineering University of Chicago ChicagoIL60637 United States Materials Science Division Argonne National Laboratory LemontIL60439 United States Université Grenoble Alpes MEM L_Sim GrenobleF-38000 France University of Udine Udine33100 Italy IMCN Université catholique de Louvain Louvain-la-neuve Belgium University of Latvia RīgaLV-1586 Latvia University of California DavisCA95616 United States Department of Chemistry & Biochemistry The Ohio State University ColumbusOH43210 United States Berlin14195 Germany Dynamics of Condensed Matter Center for Sustainable Systems Design Chair of Theoretical Chemistry Paderborn University D-33098 Germany Paderborn Center for Parallel Computing Paderborn University D-33098 Germany Department of Computational and Data Sciences Indian Institute of Science Karnataka Bengaluru560012 India Lawrence Livermore National Laboratory LivermoreCA94550 United States Department of Computer Science Paderborn University D-33098 Germany Centre for Computational Chemistry School of Chemistry University of Bristol BristolBS8 1TS United Kingdom Ames National Laboratory AmesIA50011 United States Iowa State University AmesIA50

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing. Copyright © 2022, The Authors. All rights reserved.

关键词： Electronic structure

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THE ARCTIC

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Bulletin of the American Meteorological Society 2024年第8期105卷 S277-S330页

作者： Druckenmiller, M.L. Thoman, R.L. Moon, T.A. National Snow and Ice Data Center Cooperative Institute for Research in Environmental Sciences University of Colorado Boulder Boulder Colorado International Arctic Research Center University of Alaska Fairbanks Fairbanks Alaska National Snow and Ice Data Center Cooperative Institute for Research in Environmental Sciences University of Colorado Boulder Colorado Section for Glaciers Ice and Snow Norwegian Water Resources and Energy Directorate Oslo Norway School of Informatics Computing and Cyber Systems Northern Arizona University Flagstaff Arizona Biospherical Instruments Inc. San Diego California Geophysical Institute University of Alaska Fairbanks Fairbanks Alaska Plant Soils and Climate Department Utah State University Logan Utah Norwegian Institute for Nature Research Trondheim Norway FRAM – High North Research Centre for Climate and the Environment Tromsø Norway Geological Survey of Denmark and Greenland (GEUS) Copenhagen Denmark NOAA/NWS Alaska Region Anchorage Alaska Alaska Native Tribal Health Consortium Anchorage Alaska Geological Survey of Canada Natural Resources Canada Ottawa Canada NOAA Chemical Sciences Laboratory Boulder Colorado Arctic Geophysics Department University Centre in Svalbard Longyearbyen Norway Geology Department University Centre in Svalbard Longyearben Norway Centre National de Recherches Météorologiques Météo-France/CNRS Toulouse France Climate Research Division Environment and Climate Change Canada Toronto Canada Norwegian Polar Institute Fram Centre Tromsø Norway Danish Meteorological Institute Copenhagen Denmark Department of Physics University of Toronto Toronto Canada Department of Environmental Sciences University of Virginia Charlottesville Virginia Department of Geographical Sciences University of Maryland College Park Maryland University of Liège Liège Belgium Environment and Climate Change Canada Toronto Canada Northern Rocky Mountain Science Center U.S. Geological Survey Bozeman Montana Arctic C

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Computational Approaches to Explainable Artificial Intelligence: Advances Intheory, Applications and Trends

SSRN

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SSRN 2023年

作者： Górriz, Juan Manuel Álvarez-Illán, I. Álvarez-Marquina, A. Arco, J.E. Atzmueller, M. Ballarini, F. Barakova, E. Bologna, G. Bonomini, P. Castellanos-Dominguez, G. Castillo-Barnes, D. Cho, S.B. Contreras, R. Cuadra, J.M. Domínguez, E. Domínguez-Mateos, F. Duro, R.J. Elizondo, D. Fernández-Caballero, A. Fernandez-Jover, E. Formoso, M.A. Gallego-Molina, N.J. Gamazo, J. García González, J. Garcia-Rodriguez, J. Garre, C. Garrigós, J. Gómez-Rodellar, A. Gómez-Vilda, P. Graña, M. Guerrero-Rodriguez, B. Hendrikse, S.C.F. Jimenez-Mesa, C. Jodra-Chuan, M. Julian, V. Kotz, G. Kutt, K. Leming, M. de Lope, J. Macas, B. Marrero-Aguiar, V. Martinez, J.J. Martinez-Murcia, F.J. Martínez-Tomás, R. Mekyska, J. Nalepa, G.J. Novais, P. Orellana, D. Ortiz, A. Palacios-Alonso, D. Palma, J. Pereira, A. Pinacho-Davidson, P. Pinninghoff, M.A. Ponticorvo, M. Psarrou, A. Ramírez, J. Rincón, M. Rodellar-Biarge, V. Rodríguez-Rodríguez, I. Roelofsma, P.H.M.P. Santos, J. Salas-Gonzalez, D. Salcedo-Lagos, P. Segovia, F. Shoeibi, A. Silva, M. Simic, D. Suckling, J. Treur, J. Tsanas, A. Varela, R. Wang, S.H. Wang, W. Zhang, Y.D. Zhu, H. Zhu, Z. Ferrández-Vicente, J.M. SiPBA at Data Science and Computational Intelligence Institute University of Granada Granada Spain University of Granada Granada Spain Dept. of Psychiatry University of Cambridge Cambridge United Kingdom Dept. of Communications Engineering University of Malaga Malaga Spain School of Computing and Mathematical Sciences University of Leicester Leicester United Kingdom Semantic Information Systems Group Osnabrück University Osnabrück Germany Osnabrück Germany Dept. of Electronics Computer Technology and Projects Universidad Politécnica de Cartagena Cartagena Spain Universitat Politècnica de València València Spain Institute of Applied Computer Science Jagiellonian University Kraków Poland Dept. of Information and Communication Engineering University of Murcia Murcia Spain Dept. of Computer Science and Information Technologies University of A Coruña A Coruña Spain Dept. of Computer Science University of Oviedo Oviedo Spain Buenos Aires Argentina Buenos Aires Argentina Eindhoven University of Technology Eindhoven5612 AZ Netherlands Dept. of Computer Science University of Malaga Malaga Spain De Montfort University Leicester United Kingdom Dept. of Computer Science Faculty of Engineering Universidad de Concepción Concepción Chile Neurocognition and Emotion Research Unit Albacete Research Institute of Informatics University of Castilla-La Mancha Albacete Spain Dept. of Educational Informatics Universidad de Concepción Concepción Chile Madrid Spain Dept. of Humanistic Studies University of Naples Federico II Napoli Italy Escuela Técnica Superior de Ingeniería Informática Universidad Rey Juan Carlos Campus de Móstoles Móstoles Madrid28933 Spain Neuromorphic Speech Processing Lab Center for Biomedical Technology Universidad Politécnica de Madrid Campus de Montegancedo Pozuelo de Alarcón Madrid28223 Spain Biomedical Research Networking Center in Mental Health Instituto de Salud Carlos III Madrid28016 Spain Usher Institute Faculty o

Groundbreaking advances in theoretical and applied Artificial Intelligence (AI). DL algorithms are groundedin non-linear and complex artificial neural systems that progressively extract higher-level features from *** is frequently compared with human-level performance in real-world tasks, such as clinical diagnostics. Itis also a turning point in solving otherwise intractable problems in the design of virtual agents or robotics;orin providing novel insight into disease progress in genomics and Neuroimaging (NI), understanding humanbrain function, the automation of industrial processes based on computer vision, and so on. In this paper, themost relevant advances from the last few years in AI and several applications to neuroscience, neuroimaging,computer vision, and robotics are presented, reviewed and discussed. In this way, we summarize the state-ofthe-art in AI methods, models and applications within a collection of works presented at the 9th InternationalConference on the Interplay between Natural and Artificial Computation (IWINAC). The works presentedin this paper are excellent examples of new scientific discoveries made in laboratories that are successfullytransferred to real-life applications. © 2023, The Authors. All rights reserved.

关键词： Neuroimaging

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Author Correction: Inferring structural variant cancer cell fraction

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Nature communications 2022年第1期13卷 7568页

作者： Marek Cmero Ke Yuan Cheng Soon Ong Jan Schröder Niall M Corcoran Tony Papenfuss Christopher M Hovens Florian Markowetz Geoff Macintyre Department of Surgery Division of Urology Royal Melbourne Hospital and University of Melbourne Parkville VIC 3050 Australia. cmerom@unimelb.edu.au. The Epworth Prostate Centre Epworth Hospital Richmond VIC 3121 Australia. cmerom@unimelb.edu.au. Department of Computing and Information Systems University of Melbourne Parkville VIC 3010 Australia. cmerom@unimelb.edu.au. Bioinformatics Division The Walter and Eliza Hall Institute of Medical Research Parkville VIC Australia. cmerom@unimelb.edu.au. Murdoch Children's Research Institute Parkville VIC 3052 Australia. cmerom@unimelb.edu.au. School of Computing Science University of Glasgow Sir Alwyn Williams Building Glasgow G12 8RZ UK. Cancer Research UK Cambridge Institute University of Cambridge Cambridge CB2 0RE UK. Electrical and Electronic Engineering University of Melbourne Parkville VIC 3010 Australia. Machine Learning Research Group Data61 Canberra ACT 2601 Australia. Research School of Computer Science Australian National University Canberra ACT 2601 Australia. Bioinformatics Division The Walter and Eliza Hall Institute of Medical Research Parkville VIC Australia. Department of Surgery Division of Urology Royal Melbourne Hospital and University of Melbourne Parkville VIC 3050 Australia. The Epworth Prostate Centre Epworth Hospital Richmond VIC 3121 Australia. Department of Computing and Information Systems University of Melbourne Parkville VIC 3010 Australia. geoff.macintyre@cruk.cam.ac.uk. Cancer Research UK Cambridge Institute University of Cambridge Cambridge CB2 0RE UK. geoff.macintyre@cruk.cam.ac.uk.

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