This application discloses a low-scaling coarse-grained modeling method and related apparatus based on
machine learning, belonging to the field of
molecular dynamics simulation technology. The method includes: acquiring full-atom data of the target
system; constructing a coarse-grained model to be learned; the potential function form of the coarse-grained model to be learned includes a
potential energy expression describing polar correlation interactions, and the coarse-grained model to be learned is a model validated by full-atom data; using the full-atom data as the optimization target, the potential function parameters to be determined in the coarse-grained model to be learned are automatically iteratively optimized using
machine learning methods until preset conditions are met, and the optimized coarse-grained model is output. While preserving key electrostatic and
dipole physics mechanisms, this method significantly reduces the
degrees of freedom of the coarse-grained model and reduces human intervention through a highly automated process, thereby improving the computational efficiency of
complex system simulations and enhancing the model's accuracy, stability, and cross-
system transferability.