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physics.comp-ph2026
RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures
Qi Zhou, Yongfa Guo, Jincheng Zhong +3
Large-scale molecular dynamics simulations of particle systems on multi-GPU architectures are often constrained by the computational and communication costs of nonbonded force eval…
physics.comp-ph2025★ 2 cited
Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications
Xiaoqing Liu, Kehan Zeng, Zedong Luo +3
Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-spec…