Connectivity optimized nested line graph networks for crystal structures
Robin Ruff, Patrick Reiser, Jan Stühmer, Pascal Friederich
Abstract
Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. We report a nested line-graph neural network achieving state-of-the-art performance in multiple benchmarks.
Topics & Concepts
Computer scienceNested set modelGraphTheoretical computer scienceData miningRelational databaseMachine Learning in Materials ScienceAdvanced Memory and Neural Computing2D Materials and Applications