Atomistic foundation models can achieve near-ab-initio accuracy and strong transferability across molecular and materials systems, but their large parameter counts lead to high inference latency and memory cost, limiting long-time-scale molecular dynamics and resource-constrained deployment. In many practical studies,...
Chen Wang, Si-Yu Hu, Guang-Ming Tan et al.· Neural Networks· 0 citations
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
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