@article{phastphysicsawarescalableandtask,
  title = {PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design},
  author = {Alexandre Duval and Victor Schmidt and Santiago Miret and Yoshua Bengio and Alex Hernández-García and David Rolnick},
  year = {2022},
  eprint = {2211.12020},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2211.12020v4},
}