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

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