Official Repository for the Uni-Mol Series Methods
☆1,060May 29, 2025Updated 9 months ago
Alternatives and similar repositories for Uni-Mol
Users that are interested in Uni-Mol are comparing it to the libraries listed below
Sorting:
- an efficient distributed PyTorch framework☆161Jul 19, 2025Updated 7 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 10 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆537Feb 19, 2025Updated last year
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆173Nov 1, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆860Dec 23, 2025Updated 2 months ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- AI-powered ab initio biomolecular dynamics simulation☆568Feb 18, 2025Updated last year
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Uni-Dock: a GPU-accelerated molecular docking program☆278Dec 15, 2025Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,269Updated this week
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,100Aug 21, 2025Updated 6 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- Protein-ligand structure prediction☆238Jul 31, 2025Updated 7 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆324Oct 6, 2025Updated 4 months ago
- ☆793May 27, 2025Updated 9 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆649Oct 30, 2025Updated 4 months ago
- List of Molecular and Material design using Generative AI and Deep Learning☆920Feb 15, 2026Updated 2 weeks ago
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆3,982Feb 7, 2024Updated 2 years ago
- Repository for MolFormer☆376Sep 17, 2025Updated 5 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆536Jun 17, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- ☆113Apr 17, 2023Updated 2 years ago
- Training neural network potentials☆468Updated this week
- ☆134Aug 8, 2024Updated last year
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆405May 17, 2023Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 6 months ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆384Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆686Jan 7, 2026Updated last month
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆139Jul 16, 2025Updated 7 months ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,133Jun 10, 2024Updated last year
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,668Updated this week
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆315Nov 4, 2023Updated 2 years ago