Microsoft Research Blog

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

February 29, 2024 | Tong Wang, Bin Shao, and Tie-Yan Liu
Molecular geometry modeling is a powerful tool for understanding the intricate relationships between molecular structure and biological activity – a field known as structure-activity relationships (SAR). The main premise of SAR is that the biological activity of a molecule is dictated by its specific chemical…
  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.

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

    February 29, 2024 | Tong Wang, Bin Shao, and Tie-Yan Liu

    Molecular geometry modeling is a powerful tool for understanding the intricate relationships between molecular structure and biological activity – a field known as structure-activity relationships (SAR). The main premise of SAR is that the biological activity of a molecule is dictated by its specific chemical…

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