usccolumbia / deeperGATGNN

MD-HIT algorithms for reducing redundancy of materials datasets (similar to CD-HIT in bioinformatics)

Inverse design of composite metal oxide optical materials

Global mapping of inorganic materials

Application of Graph Neural Networks to predict material properties from their microstructures.

NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction

Crystal Graph Convolutional Neural Network to predict material properties from their structural data

MatDeepLearn, package for graph neural networks in materials chemistry