Exascale multi-task graph foundation models trained on 544 million structures enable billion-scale atomistic screening in seconds.
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,
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Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data
Exascale multi-task graph foundation models trained on 544 million structures enable billion-scale atomistic screening in seconds.