bjing2016 / mdgen
Generative modeling of molecular dynamics trajectories
☆106Updated last week
Related projects ⓘ
Alternatives and complementary repositories for mdgen
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆88Updated 3 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆92Updated last week
- Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)☆85Updated this week
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆199Updated 6 months ago
- ☆75Updated last month
- Protein Ligand INteraction Dataset and Evaluation Resource☆165Updated this week
- Protein structure diffusion model for unconditional protein generation and motif scaffolding☆124Updated 4 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆47Updated last month
- Dataset and package for working with protein-protein interactions in 3D☆84Updated 3 weeks ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆65Updated 8 months ago
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆70Updated 4 months ago
- ☆77Updated 8 months ago
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆125Updated 2 months ago
- ☆66Updated last year
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆103Updated this week
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆84Updated 2 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 weeks ago
- Official repository for Target-Specific De Novo Peptide Binder Design with DiffPepBuilder☆60Updated this week
- Diffusion-based all-atom protein generative model.☆167Updated last week
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆93Updated 7 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆74Updated last month
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆79Updated last year
- Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.☆51Updated last year
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆67Updated last year
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆194Updated 10 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆69Updated 6 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆103Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆91Updated 3 weeks ago
- ☆116Updated 8 months ago