Recent advancements in molecular generative models have demonstrated substantial
potential in accelerating scientific discovery, particularly in drug design. However, these …

The $ k $-Weifeiler-Leman ($ k $-WL) graph isomorphism test hierarchy is a common
method for assessing the expressive power of graph neural networks (GNNs). Recently, the …

Motivated by applications in chemistry and other sciences, we study the expressive power of
message-passing neural networks for geometric graphs, whose node features correspond to …