Equivariant interatomic potentials enable accurate and efficient simulations of molecules and materials. Among them, models based on SO(2) convolutions reduce the cost of tensor products and achieve state-of-the-art accuracy, but their training remains time-consuming and memory-intensive. Existing training implementati...
Chen Wang, Yuan-Chang Zhou, Guang-Ming Tan et al.· 0 citations
Equivariant machine learning interatomic potentials (MLIPs) promise atomistic simulations with accuracy approaching that of quantum-mechanical calculations. However, the high computational cost of their core Clebsch--Gordan tensor product (CGTP) convolutions severely limits model scalability and efficiency. In this pap...
Yuan-Chang Zhou, Ming-Zhen Li, Chen Wang et al.· 0 citations
This work proposes Bullseye Hash, a novel hash table designed to efficiently support SpTC computations and provides guidance on configuring data object representations based on their specific characteristics, considering both algorithmic complexity and cache efficiency.
Guo-Feng Feng, Ze-Cheng Li, Ming-Zhen Li et al.· ACM Transactions on Architec...· 0 citations
Libra is presented, which operationalizes the law of large numbers (LLN) as a scaling principle for load balancing: the attention-balancing pool need not grow with the DP degree.
Yan Wang, Xiu-Long Yuan, Kaiming Yang et al.· arXiv.org· 1 citation
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
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