deepmodeling / Uni-Mol
Official Repository for the Uni-Mol Series Methods
☆719Updated this week
Related projects ⓘ
Alternatives and complementary repositories for Uni-Mol
- AI-powered ab initio biomolecular dynamics simulation☆365Updated 2 weeks ago
- List of Molecular and Material design using Generative AI and Deep Learning☆679Updated this week
- Awesome papers related to generative molecular modeling and design.☆299Updated 4 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆250Updated last year
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆273Updated last year
- A Euclidean diffusion model for structure-based drug design.☆341Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆464Updated 3 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆365Updated this week
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆371Updated last month
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆482Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,097Updated 2 months ago
- ☆213Updated 2 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆267Updated 7 months ago
- Public RFDiffusionAA repo☆319Updated 4 months ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆281Updated last year
- A deep learning framework for molecular docking☆632Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆302Updated 7 months ago
- Training neural network potentials☆335Updated 2 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆253Updated last year
- Saprot: Protein Language Model with Structural Alphabet (AA+3Di)☆354Updated this week
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆203Updated last year
- Repository for MolFormer☆266Updated last year
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- An open-source platform for developing protein models beyond AlphaFold.☆378Updated 4 months ago
- Protein hallucination and inpainting with RoseTTAFold☆245Updated last year
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆188Updated 2 years ago
- rdkit总结与实践☆213Updated 4 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆595Updated 5 months ago
- an efficient distributed PyTorch framework☆122Updated 3 weeks ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆334Updated 2 years ago