3d-molecules-models

There are 4 repositories under 3d-molecules-models topic.

  • YangLing0818/IPDiff

    [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models

    Language:Python27552

  • YangLing0818/IRDiff

    [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation

    Language:Python15232

  • YangLing0818/BindDM

    [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design

    Language:Python11410

  • marinadunn/covid19-drug-screening-ML

    Developed as part of the Lawrence Livermore National Laboratory Data Science Summer Institute 2022 Challenge Problem. Screening molecular inhibitors for SARS-CoV-2 protein targets with Deep Learning Models.

    Language:Jupyter Notebook0200