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method-diffusion

Here are 15 public repositories matching this topic...

Scindices / coleygroup--shepherd

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

entity-graph status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-small-molecule interface-api status-published scope-focused domain-drug-discovery interface-gpu task-molecular-generation task-pharmacophore method-diffusion

Updated Mar 31, 2026
Python

Scindices / VicFisher--DiffPhore

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-pharmacophore method-diffusion

Updated Jun 5, 2026
Python

Scindices / eflynn8--pharmacophore-diffusion

PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery entity-complex task-pharmacophore method-diffusion

Updated Jan 6, 2026
Python

Scindices / bytedance--Protenix

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex entity-nucleic-acid interface-gpu lang-cuda method-diffusion task-structure-prediction

Updated May 6, 2026
Python

Scindices / RosettaCommons--RFdiffusion

Code for running RFdiffusion

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein status-published scope-focused domain-drug-discovery interface-gpu method-diffusion task-protein-design

Updated Jul 15, 2026
Python

Scindices / jwohlwend--boltz

Official repository for the Boltz biomolecular interaction models

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex entity-nucleic-acid interface-gpu method-diffusion task-structure-prediction

Updated May 29, 2026
Python

Scindices / ispc-lab--SeFMol

[Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design with Reinforcement Learning"

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-molecular-generation method-diffusion

Updated May 2, 2026
Python

Scindices / ppjian19--PhoreGen

PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/articles/s43588-025-00850-5

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-molecular-generation task-pharmacophore method-diffusion

Updated Jan 26, 2026
Python

Scindices / gcorso--DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery task-docking entity-complex interface-gpu method-diffusion method-geometric-learning

Updated May 2, 2025
Python

Scindices / arneschneuing--DiffSBDD

A Euclidean diffusion model for structure-based drug design.

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-molecular-generation method-diffusion method-geometric-learning

Updated Jun 25, 2025
Python

Scindices / bytedance--AnewOmni

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-molecular-generation method-diffusion task-protein-design

Updated Jun 6, 2026
Python

Scindices / yanliang3612--NucleusDiff

[PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".

status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex interface-gpu task-molecular-generation method-diffusion

Updated Jul 17, 2026
Python

Scindices / DISCO-design--DISCO

Code for the DISCO model: General Multimodal Protein Design Enables DNA-Encoding of Chemistry

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex entity-nucleic-acid interface-gpu method-diffusion task-protein-design

Updated May 13, 2026
Python

Scindices / google-deepmind--alphafold3

AlphaFold 3 inference pipeline.

status-active lang-python lang-cpp interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery entity-complex entity-nucleic-acid interface-gpu method-diffusion task-structure-prediction

Updated Jul 28, 2026
Python

Scindices / chaidiscovery--chai-lab

Chai-1, SOTA model for biomolecular structure prediction

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex entity-nucleic-acid interface-gpu method-diffusion task-structure-prediction

Updated Jun 30, 2026
Python

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