Generative Hierarchical Materials Search

no code implementations • 10 Sep 2024 • Sherry Yang, Simon Batzner, Ruiqi Gao, Muratahan Aykol, Alexander L. Gaunt, Brendan McMorrow, Danilo J. Rezende, Dale Schuurmans, Igor Mordatch, Ekin D. Cubuk

We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

Formation Energy Graph Neural Network