Graph Comparison of Molecular Crystals in Band Gap Prediction Using Neural Networks.

ABSTRACT: In material informatics, the representation of the material structure is fundamentally essential to obtaining better prediction results, and graph representation has attracted much attention in recent years. Molecular crystals can be graphically represented in molecular and crystal representations, but a comparison of which representation is more effective has not been examined. In this study, we compared the prediction accuracy between molecular and crystal graphs for band gap prediction. The results showed that the prediction accuracies using crystal graphs were better than those obtained using molecular graphs. While this result is not surprising, error analysis quantitatively evaluated that the error of the crystal graph was 0.4 times that of the molecular graph with moderate correlati

SUBMITTER: Taniguchi T 

PROVIDER: S-EPMC10601046 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature