Official Repository for the Uni-Mol Series Methods
☆1,092May 29, 2025Updated 10 months ago
Alternatives and similar repositories for Uni-Mol
Users that are interested in Uni-Mol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- an efficient distributed PyTorch framework☆159Jul 19, 2025Updated 8 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,479May 2, 2025Updated 11 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 3 years ago
- Open source code for TankBind. Galixir Tenchnologies☆179Nov 1, 2023Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆330Jan 10, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,322Mar 30, 2026Updated last week
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆500Jun 25, 2025Updated 9 months ago
- AI-powered ab initio biomolecular dynamics simulation☆573Feb 18, 2025Updated last year
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 8 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆886Feb 26, 2026Updated last month
- Plausibility checks for generated molecule poses.☆369Mar 7, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆538Jun 17, 2023Updated 2 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆290Dec 15, 2025Updated 3 months ago
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,110Mar 31, 2026Updated last week
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆372Apr 17, 2024Updated last year
- ☆135Aug 8, 2024Updated last year
- ☆803May 27, 2025Updated 10 months ago
- ☆116Apr 17, 2023Updated 2 years ago
- Repository for MolFormer☆388Sep 17, 2025Updated 6 months ago
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆4,025Feb 7, 2024Updated 2 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆386Feb 25, 2026Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆328Oct 6, 2025Updated 6 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆668Oct 30, 2025Updated 5 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆407May 17, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆927Mar 29, 2026Updated last week
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,794Updated this week
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆240Sep 29, 2025Updated 6 months ago
- ☆557Jul 10, 2022Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Training neural network potentials☆471Mar 31, 2026Updated last week
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆319Nov 4, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆293Dec 23, 2025Updated 3 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆188Feb 7, 2022Updated 4 years ago
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,436Jun 7, 2024Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆112Aug 13, 2025Updated 7 months ago
- 3D_Molecular_Generation☆109Nov 23, 2024Updated last year