HannesStark / FlowSiteLinks
Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design"
☆104Updated last year
Alternatives and similar repositories for FlowSite
Users that are interested in FlowSite are comparing it to the libraries listed below
Sorting:
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆74Updated 2 years ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Updated last month
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- ☆96Updated last year
- ☆27Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆180Updated last month
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆107Updated 9 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Updated 5 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆52Updated 2 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆104Updated 8 months ago
- ☆65Updated 2 years ago
- ☆80Updated last year
- Generative modeling of molecular dynamics trajectories☆193Updated 2 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆81Updated last year
- Official Implemetation of ConfDiff (ICML'24) - Protein Conformation Generation via Force-Guided SE(3) Diffusion Models☆75Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆138Updated 6 months ago
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆92Updated 3 months ago
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆85Updated last year
- This repository implements Gibbs sampling with Graph-based Smoothing☆41Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆139Updated 2 weeks ago
- A standardized protein design benchmark for motif-scaffolding problems☆73Updated 2 weeks ago
- In-silico design pipeline for evaluating protein structure diffusion models.☆29Updated last year
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59Updated last year
- A benchmark for 3D biomolecular structure prediction models☆69Updated 9 months ago
- Efficient 3D molecular generation with flow-matching and Semla☆53Updated 6 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆103Updated 2 years ago
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆65Updated last week