Workshop paper
Control Flow Operators in PyTorch
Yidi Wu, Thomas Bohnstingl, et al.
ICML 2025
Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network (GNN) with Molecular Hypergraph Grammar (MHG). Results on a variety of property prediction tasks with diverse materials show that MHG-GNN is promising.
Yidi Wu, Thomas Bohnstingl, et al.
ICML 2025
Gosia Lazuka, Andreea Simona Anghel, et al.
SC 2024
Natalia Martinez Gil, Kanthi Sarpatwar, et al.
NeurIPS 2023
Robert Farrell, Rajarshi Das, et al.
AAAI-SS 2010