[R] Crystal Graph Neural Networks for Data Mining in Materials Science
![[R] Crystal Graph Neural Networks for Data Mining in Materials Science](https://b.thumbs.redditmedia.com/Pp95Q1yx4EqfOrA_51ZF2tGVi5WXXt1DarxWfAXHNUI.jpg "[R] Crystal Graph Neural Networks for Data Mining in Materials Science") |
This study introduces scale-invariant crystal graphs to build machine learning models based only on topological information of crystalline materials. The CGNN models trained on a 561k OQMD dataset gave much less errors. A PyTorch implementation of CGNN used in this study was open-sourced: A crystal graph of SiO2 (left) and the CGNN architecture (right) submitted by /u/TonyY_RIMCS |
