Recently, Graph Neural Network based Force Field (GNNFF) models are widely used in Molecular Dynamics (MD) simulation, which is one of the most cost-effective means in semiconductor material research. However, even such models provide high accuracy in energy and force Mean Absolute Error (MAE) over trained (in-distribution) datasets, they often become unstable during long-time MD simulation when used for out-of-distribution datasets. In this paper, we propose a feature correlation based method for GNNFF models to enhance the stability of MD simulation. We reveal the negative relationship between feature correlation and the stability of GNNFF models, and design a loss function with a dynamic loss coefficient scheduler to reduce edge feature correlation that can be applied in general GNNFF training. We also propose an empirical metric to evaluate the stability in MD simulation. Experiments show our method can significantly improve stability for GNNFF models especially in out-of-distribution data with less than 3% computational overhead. For example, we can ensure the stable MD simulation time from 0.03ps to 10ps for Allegro model.

Recent years have witnessed the surge of learned representations that directly build upon point clouds. Though becoming increasingly expressive, most existing representations still struggle to generate ordered point sets. Inspired by spherical multi-view scanners, we propose a novel sampling model called Spotlights to represent a 3D shape as a compact 1D array of depth values. It simulates the configuration of cameras evenly distributed on a sphere, where each virtual camera casts light rays from its principal point through sample points on a small concentric spherical cap to probe for the possible intersections with the object surrounded by the sphere. The structured point cloud is hence given implicitly as a function of depths. We provide a detailed geometric analysis of this new sampling scheme and prove its effectiveness in the context of the point cloud completion task. Experimental results on both synthetic and real data demonstrate that our method achieves competitive accuracy and consistency while having a significantly reduced computational cost. Furthermore, we show superior performance on the downstream point cloud registration task over state-of-the-art completion methods.