@article{JMLR:v25:23-0680,
  author  = {Alexandre Duval and Victor Schmidt and Santiago Miret and Yoshua Bengio and Alex Hern{{\'a}}ndez-Garc{{\'i}}a and David Rolnick},
  title   = {PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design},
  journal = {Journal of Machine Learning Research},
  year    = {2024},
  volume  = {25},
  number  = {106},
  pages   = {1--26},
  url     = {http://jmlr.org/papers/v25/23-0680.html}
}