Dunni3 / keypoint-diffusion
A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
☆25Updated 11 months ago
Related projects ⓘ
Alternatives and complementary repositories for keypoint-diffusion
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆51Updated 6 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆25Updated 8 months ago
- Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design☆34Updated 4 months ago
- dMaSIF implementation for google colab☆29Updated last year
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆42Updated 3 weeks ago
- Generative method to design novel proteins using a diffusion model☆43Updated last year
- Molecular Out-Of-Distribution☆35Updated 9 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 weeks ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆20Updated last month
- BARTSmiles, generative masked language model for molecular representations☆31Updated 10 months ago
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆44Updated last year
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆65Updated 8 months ago
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆31Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated last month
- Joint embedding of protein sequence and structure with discrete and continuous compressions of protein folding model latent spaces. https…☆82Updated last month
- ☆29Updated 4 months ago
- In-silico design pipeline for evaluating protein structure diffusion models.☆16Updated 4 months ago
- This repository implements Gibbs sampling with Graph-based Smoothing☆36Updated 5 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆52Updated this week
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆26Updated 11 months ago
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆32Updated last week
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆26Updated 6 months ago
- Converts AlphaFold distograms into distance matrices and saves them into a number of formats☆11Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆88Updated 3 months ago
- ☆26Updated 6 months ago
- ☆21Updated 9 months ago
- The software system of improving AlphaFold2- and AlphaFold-Multimer-based protein tertiary & quaternary structure prediction. It was deve…☆26Updated 11 months ago
- ☆26Updated 6 months ago
- FrameDiPT: an SE(3) diffusion model for protein structure inpainting☆52Updated 9 months ago