[A204-4am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A204-4am-03] Data-driven crystal structure prediction using structure similarity

^○Minoru Kusaba¹, Chang Liu², Ryo Yoshida² (1. SOKENDAI, 2. The Institute of Statistical Mathematics)

[Lang.] Japanese

Keywords:Crystal structure prediction, Metric learning, Crystal structure similarity, Atomic substitution, Computational materials discovery