A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data
Abstract
Research context
OpenAlex topics: Machine Learning in Materials Science · X-ray Diffraction in Crystallography · Computational Drug Discovery Methods
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Affiliations
Japan Science and Technology Agency (JST), PRESTO , Saitama, Japan
National Institute for Materials Science – Global Research Center for Environment and Energy Based on Nanomaterials Science (NIMS – GREEN) , Tsukuba, Japan
Center for Materials Research by Information Integration (CMI2), Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science – ‘Materials Research by Information Integration’ Initiative (NIMS – Mi2i) , Tsukuba, Japan
Frontier Research Institute for Materials Science, Nagoya Institute of Technology , Nagoya, Japan
Elements Strategy Initiative for Catalysts and Batteries, Kyoto University , Kyoto, Japan
Department of Computer Science, Nagoya Institute of Technology , Nagoya, Japan
RIKEN Center for Advanced Intelligence Project , Tokyo, Japan
Battery Material Engineering & Research Division, Toyota Motor Corporation , Susono, Japan
Funding
Information Integration’ Initiative (MI2I); the Development Program of the Japan Science · Technology Agency (JST) under ‘Advanced Materials Informatics through Comprehensive Integration among Theoretical, Experimental, Computational · Data-centric Sciences’ research · ‘Elements Strategy Initiative to Form Core Research Center’ (Since 2012); Ministry of Education Culture, Sports, Science · Technology (MEXT); JST Precursory Research for Embryonic Science · Technology (PRESTO) program for the financial support · Materials research by Information Integration’ Initiative · the Development Program of the Japan Science and Technology Agency · Ministry of Education Culture, Sports, Science and Technology · JST Precursory Research for Embryonic Science and Technology