Applying Bayesian Approach to Combinatorial Problem in Chemistry

摘要

src="http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2017/jpcafh.2017.121.issue-17/acs.jpca.7b01629/20170428/images/medium/jp-2017-016299_0008.gif">A Bayesian optimization procedure, in combination with density functional theory calculations, was applied to a combinatorial problem in chemistry. As a specific example, we examined the stable structures of lithium–graphite intercalation compounds (Li–GICs). We found that this approach efficiently identified the stable structure of stage-I and -II Li–GICs by calculating 4–6% of the full search space. We expect that this approach will be helpful in solving problems in chemistry that can be regarded as a kind of combinatorial problem.