计算机科学
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Benchmarking atom-level explainability against pharmacophore-computed labels in molecular machine learning
作者Adam Sułek; Jakub Klimczak; Jakub Jończyk; Tomasz Kosciolek; Tomasz Danel; Barbara Pucelik
作者单位Sano Centre for Computational Medicine, Czarnowiejska 36 building C5, Kraków, 30-054, Poland; Łukasiewicz Research Network - Kraków Institute of Technology, Zakopiańska 73, Kraków, 30-418, Poland; Department of Medicinal Chemistry, Faculty of Pharmacy, Jagiellonian University Medical College, Medyczna 9, Kraków, 30-688, Poland; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, Kraków, 30-387, Poland
Watts–Strogatz random graphs as a topology in parallel evolutionary algorithm running on HPC
作者Sylwia Biełaszek; Laszlo Gulyas; Leszek Rutkowski; Marek Kisiel-Dorohinicki; Aleksander Byrski
作者单位AGH University of Science and Technology, Al. Mickiewicza 30, Krakow, 30-059, Poland 1 1 www.agh.edu.pl .; ELTE Eötvös Loránd University, Egyetem tér 1-3, Budapest, 1053, Hungary 2 2 https://www.elte.hu .; Systems Research Institute, Polish Academy of Sciences, Newelska, Warsaw, Poland
Static load balanced molecular-continuum flow simulation for inhomogeneous particle systems and heterogeneous hardware
作者Amartya Das Sharma; Louis Viot; Piet Jarmatz; Hauke Preuß; Jadran Vrabec; Philipp Neumann
作者单位High Performance Computing, Helmut Schmidt University, Holstenhofweg 85, 22043 Hamburg, Germany; Thermodynamics, Technical University of Berlin, Ernst-Reuter-Platz 1, 10587 Berlin, Germany; High Performance Computing and Data Science, Universität Hamburg, Notkestraße 85, 22607 Hamburg, Germany; Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg, Germany
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