Tensor improve equivariant graph neural network for molecular dynamics prediction

Comput Biol Chem. 2024 Mar 15;110:108053. doi: 10.1016/j.compbiolchem.2024.108053. Online ahead of print.ABSTRACTMolecular dynamics(MD) simulations are essential for molecular structure optimization, drug-drug interactions, and other fields of drug discovery by simulating the motion of microscopic particles to calculate their macroscopic properties (e.g., energy). The main problems of the existing work are as follows: (1) Failure to fully consider the chemical bonding constraints between atoms, (2) Group equivariance can help achieve robust and accurate predictions of MD under arbitrary reference transformations and should be incorporated into the model design, (3) Tensor information such as relative position, velocity, and torsion angle can be used to enhance the prediction of molecular dynamics. And the existing methods are mainly limited to the scalar domain. In this paper, we propose a new model-tensor improve equivariant graph neural network for molecular dynamics prediction (TEGNN): (1) The model materialization of chemical bond constraints between atoms into geometric constraints. The molecule's forward kinematic information (position and velocity) is represented by generalized coordinates. In this way, the interatomic chemical bonding constraints are implicitly and naturally encoded in the forward kinematics, (2) The equivariant information transfer is allowed in TEGNN, which significantly improves the accuracy and computational efficiency of the final prediction, (3)...
Source: Computational Biology and Chemistry - Category: Bioinformatics Authors: Source Type: research