Large-Scale Molecular Dynamics Simulations: Direct Interatomic Modeling with Dilated Message Passing

Large-scale molecular dynamics simulations are essential in understanding chemical and biological processes, necessitating the accurate and efficient modeling of interatomic interactions. Existing learning-based methods generally are based on message passing mechanisms; they are either not scalable or too coarse to offer accurate modeling. We propose a new message passing framework that can effectively and efficiently model interatomic interactions for simulating large-scale molecular dynamics at full atomic resolution. Specifically, our framework is stacked with a sequence of message passing neural network layers, each realizing the message passing over a distinct and dilated star-structured path. These star-structured paths are constructed progressively along dilated regions to capture the distance-dependent interactions. The crux of our framework is that it resolves the problem of dense interatomic interactions of large-scale atomic systems with sparser and region-based message passing graphs. We evaluate the framework on four benchmarks: MD22 (molecules with 42–370 atoms), Chignolin (a 166-atom protein featuring diverse conformations), the AdK dataset (a protein trajectory with up to 3,000 atoms), and the MISATO dataset (over 10,000 heterogeneous protein-ligand complexes with systems up to 40,000 atoms). Comprehensive evaluations demonstrate that our approach delivers state-of-the-art performance overall across various benchmarks.