Microsoft Research Blog

Research Blog

  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…

  2. Research Focus Week of February 19, 2024

    Research Focus: Week of February 19, 2024 

    February 21, 2024

    In this issue: CaaSPER: vertical autoscaling algorithm dynamically maintains optimal CPU utilization; Improved scene landmark detection for camera localization runs faster, uses less storage; ESUS simplifies usability questionnaires for technical products and services.

  3. Research Focus Week of February 5, 2024

    Research Focus: Week of February 5, 2024 

    February 7, 2024

    Research Focus: New Research Forum series explores bold ideas in the era of AI; LASER improves reasoning in language models; Cache-Efficient Top-k Aggregation over High Cardinality Large Datasets; Six Microsoft researchers named 2023 ACM Fellows.

  4. Research Focus Week of January 22, 2024

    Research Focus: Week of January 22, 2024 

    January 24, 2024

    Welcome to Research Focus, a series of blog posts that highlights notable publications, events, code/datasets, new hires and other milestones from across the research community at Microsoft. Join Microsoft Research Forum (opens in new tab) for a continuous exchange of ideas about science and technology…