February 29, 2024 Artificial intelligence Leave a comment

ViSNet: A general molecular geometry modeling framework for predicting molecular properties and simulating molecular dynamics

Figure 1. The general model architecture of ViSNet. (a) Model sketch of ViSNet. ViSNet embeds the 3D structures of molecules and extracts the geometric information through a series of ViSNet blocks and outputs the molecule properties such as energy, forces, and HOMO-LUMO gap through an output block. (b) Flowchart of one ViSNet Block. One ViSNet block consists of two modules: i) Scalar2Vec, responsible for attaching scalar embeddings to vectors.; ii) Vec2Scalar. The inputs of Scalar2Vec are the node embedding, edge embedding, direction unit and the relative positions between two atoms.

Molecular geometry

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