AI-powered ab initio biomolecular dynamics simulation
☆571Feb 18, 2025Updated last year
Alternatives and similar repositories for AI2BMD
Users that are interested in AI2BMD are comparing it to the libraries listed below
Sorting:
- ☆802May 27, 2025Updated 9 months ago
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,724Updated this week
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆775Updated this week
- Public RFDiffusionAA repo☆472Jul 9, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆518Oct 21, 2025Updated 5 months ago
- Training neural network potentials☆467Updated this week
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆172Feb 6, 2026Updated last month
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆288Dec 23, 2025Updated 2 months ago
- Diffusion-based all-atom protein generative model.☆233Aug 27, 2025Updated 6 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆326Oct 6, 2025Updated 5 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- ☆557Feb 6, 2025Updated last year
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 6 months ago
- Chai-1, SOTA model for biomolecular structure prediction☆1,906Dec 3, 2025Updated 3 months ago
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆177Oct 7, 2025Updated 5 months ago
- Generative modeling of molecular dynamics trajectories☆205Nov 23, 2025Updated 3 months ago
- Implementation for SE(3) diffusion model with application to protein backbone generation☆415Jul 3, 2023Updated 2 years ago
- Protein-ligand structure prediction☆239Jul 31, 2025Updated 7 months ago
- Official repository for the Boltz biomolecular interaction models☆3,831Updated this week
- User friendly and accurate binder design pipeline☆1,041Mar 13, 2026Updated last week
- Official Repository for the Uni-Mol Series Methods☆1,080May 29, 2025Updated 9 months ago
- Saprot: Protein Language Model with Structural Alphabet (AA+3Di)☆572Mar 8, 2026Updated last week
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆376Feb 26, 2026Updated 3 weeks ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆81Mar 7, 2024Updated 2 years ago
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆331Oct 28, 2024Updated last year
- HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles☆73Jul 2, 2025Updated 8 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆390Nov 16, 2023Updated 2 years ago
- ☆460Mar 5, 2026Updated 2 weeks ago
- ☆117Jan 3, 2026Updated 2 months ago
- Making Protein Design accessible to all via Google Colab!☆894Mar 10, 2026Updated last week
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 8 months ago
- Official repository for DiffPepBuilder and DiffPepDock tools☆121Oct 24, 2025Updated 4 months ago
- Sidechain conditioning and modeling for full-atom protein sequence design☆137Nov 11, 2025Updated 4 months ago
- Fast protein backbone generation with SE(3) flow matching.☆317Jul 19, 2024Updated last year
- Code for the ProteinMPNN paper☆1,665Aug 14, 2024Updated last year
- Plausibility checks for generated molecule poses.☆363Mar 7, 2026Updated 2 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Jan 27, 2025Updated last year
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆245Jul 24, 2025Updated 7 months ago