bjing2016 / mdgenLinks
Generative modeling of molecular dynamics trajectories
☆166Updated 4 months ago
Alternatives and similar repositories for mdgen
Users that are interested in mdgen are comparing it to the libraries listed below
Sorting:
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆88Updated 4 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆101Updated 2 weeks ago
- Multi-domain Distribution Learning for De Novo Drug Design☆109Updated 5 months ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆199Updated last month
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆213Updated 3 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆123Updated this week
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆90Updated 3 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆167Updated 3 weeks ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆177Updated 2 years ago
- Source code for RNA-FrameFlow: SE(3) Flow Matching for 3D RNA Backbone Design☆76Updated 2 months ago
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 9 months ago
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆75Updated 2 years ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆131Updated 9 months ago
- Joint embedding of protein sequence and structure with discrete and continuous compressions of protein folding model latent spaces. http:…☆134Updated 4 months ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆77Updated last year
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆214Updated last year
- A GFlowNet with a chemical synthesis action space.☆86Updated 7 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆90Updated last year
- A standardized protein design benchmark for motif-scaffolding problems☆67Updated last month
- ☆92Updated 10 months ago
- Trained caffe models☆94Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 7 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆96Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆134Updated last month
- Official repository for MolCRAFT series☆114Updated last month
- ☆215Updated 11 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆118Updated 6 months ago
- De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds☆180Updated last year
- All-atom protein generation using latent diffusion, with compositional function and taxonomic prompts. http://bit.ly/plaid-proteins☆110Updated 3 months ago