October 26, 2021
Place: NUST MISIS, online (MS Teams)
Download program (27.5 KB)
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Time |
Event |
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Registration time. Check connections. |
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Ceremony of Opening of the Workshop |
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Session “Machine Learning for Materials Science” | |
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Yi Liu (Shanghai University) Machine Learning Accelerated Multicomponent Alloy Design |
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Nadezhda N. Kiselyova (IMET RAS); Victor A. Dudarev (NRU HSE); Andrey V. Stolyarenko (IMET RAS) Machine Learning Application to Predict New Inorganic Compounds — Results and Perspectives |
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Matteo Baldoni; Fabio Le Piane; Francesco Mercuri (CNR-ISMN) Artificial intelligence, machine learning and data-enabled multiscale simulation workflows for the design and development of molecular materials |
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Toshihiro Ashino (Toyo University); Nobutaka Nishikawa (Mizuho Research & Technologies, Ltd.); Masahiko Demura (National Institute for Materials Science (NIMS)); Takuya Kadohira (NIMS) Implementation of Materials Data Integration using Ontology |
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Jakob Ropers, Marco M. Mosca, Olga Anosova, Vitaliy Kurlin, and Andrew I. Cooper (University of Liverpool) Fast predictions of lattice energies by continuous isometry invariants of crystal structures |
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Faridun Jalolov; Artem Oganov; Alexander G Kvashnin (Skolkovo Institute of Science and Technology) Simulations of mechanical properties of materials by using machine learning interatomic potentials |
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Break |
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Session “Databases on Properties of Substances and Materials” | |
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Johan Bratberg, Vice President, Thermo-Calc Software AB The role of CALPHAD-bases tools in filling the materials data gaps for materials 4.0 |
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Fabio Le Piane (ISMN-CNR); Matteo Baldoni (ISMN-CNR); Mauro Gaspari (University of Bologna); Francesco Mercuri (ISMN-CNR) Molecular and Materials Basic Ontology: development and first steps |
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Martin T. Horsch (High Performance Computing Center Stuttgart (HPCCS)); Taras Petrenko (HPCCS); Volodymyr Kushnarenko (HPCCS); Björn Schembera (HPCCS); Bianca Wentzel (Fraunhofer Institute for Open Communication Systems (FIOCS)); Alexander Behr (TU Dortmund); Norbert Kockmann (TU Dortmund); Sonja Schimmler (FIOCS); Thomas Bönisch (HPCCS) Interoperability and architecture requirements analysis and metadata standardization for a research data infrastructure in catalysis |
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Lunch |
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Victor A. Dudarev; Sergey Babikov (NRU HSE) Searching for an Optimal Data Platform for Relevant Information Search in Inorganic Chemistry and Materials Science |
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Reetu Elza Joseph (Karlsruhe Institute of Technology (KIT)); Aditya Chauhan (KIT); Catriona Eschke (Helmholtz-Zentrum Hereon); Ahmad Zainul Ihsan (Forschungszentrum Jülich); Mehrdad Jalal (KIT); Ute Jäntsch (KIT); Nicole Jung (KIT); C. N. Shyam Kumar (CEA Saclay); Christian Kübel (KIT); Christian Lucas (Helmholtz-Zentrum Hereon); Matthias Mail (KIT); Andrey Mazilkin (KIT); Charlotte Neidiger (KIT); Mirco Panighel (Consiglio Nazionale delle Ricerche — Istituto Officina dei Materiali); Stefan Sandfeld (Forschungszentrum Jülich); Rainer Stotzka (KIT); Richard Thelen (KIT); Rossella Aversa (KIT) Metadata Schema to support FAIR Data in Scanning Electron Microscopy |
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Break |
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Session “Computational Materials Science” | |
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Alexander G. Kvashnin (Skolkovo Institute of Science and Technology (SIST)); Dmitry Rybkovskiy (SIST); Vladimir Filonenko (High Pressure Physics Institute (HPPI)); Vadim Brazhkin (HPPI); Artem Oganov (SIST) Computational prediction, Synthesis, Properties, and Crystal Structure of WB5-x |
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Alexey L. Voskov (Lomonosov Moscow State University) Usage of Robust Regression for Approximation of Thermodynamic Data |
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Tao Fan (Skolkovo Institute of Science and Technology) AICON2: A program for calculating transport properties quickly and accurately |
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Closing Ceremony |
