Re:Origin of correlated isolated flat bands in LK99
by rsfern on Tuesday August 01, 2023 @07:50AM
(#36954848)
GNNs and graph transformers are the current state of the art methods for this kind of crystal property prediction task. One drawback is that they don’t seem to capture long range structure all that well, and the current generative models (which are really cool) based on GNNs don’t seem to take advantage of symmetry that well
Inorganic crystal structure database (and there is one database literally is this name) is way smaller than what we have for proteins. Also by nature, Transformer is hardly useful for crystals because the crystal is repetitive. You don't throw the same sequence over and over to transformer and hope it will work like magic.
My current understanding is that Graph Neural Network is perfect for this job because graph can exactly describe this kind of repetitive nature of crystal.