Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data

Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta +8

We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ milli…