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Li-Jun Liu

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#graph neural networks Book Open access Sep 2026

AtomFlow: Accelerating GNN-Based Molecular Dynamics with ab initio Accuracy on Fugaku Supercomputer

This paper proposes AtomFlow, a holistic acceleration for a representative GNN-based MD model on the Fugaku supercomputer, and redesigns the inference workflow with a framework-free implementation to avoid the overhead of the PyTorch framework on Fugaku.

Yi-Ming Du, Ming-Zhen Li, Li-Jun Liu et al. · Proceedings of the Internati... · 0 citations