Official Repository for the Uni-Mol Series Methods
☆1,105May 29, 2025Updated 11 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 10 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,513May 2, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆220Mar 31, 2023Updated 3 years ago
- Open source code for TankBind. Galixir Tenchnologies☆183Nov 1, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆339Jan 10, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated 3 weeks ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆401Nov 16, 2023Updated 2 years ago
- AI-powered ab initio biomolecular dynamics simulation☆573Feb 18, 2025Updated last year
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- A Euclidean diffusion model for structure-based drug design.☆504Jun 25, 2025Updated 10 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☆915Feb 26, 2026Updated 2 months ago
- Plausibility checks for generated molecule poses.☆375Mar 7, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆539Jun 17, 2023Updated 2 years ago
- ☆140Aug 8, 2024Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆295May 7, 2026Updated 2 weeks ago
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,114Mar 31, 2026Updated last month
- Repository for MolFormer☆394Sep 17, 2025Updated 8 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆384Apr 17, 2024Updated 2 years ago
- ☆809Updated this week
- ☆116Apr 17, 2023Updated 3 years ago
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆4,078Feb 7, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆388Feb 25, 2026Updated 2 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆329Oct 6, 2025Updated 7 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆680Oct 30, 2025Updated 6 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆203Feb 12, 2023Updated 3 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆939Updated this week
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆412May 17, 2023Updated 3 years ago
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,889May 6, 2026Updated 2 weeks ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆248Sep 29, 2025Updated 7 months ago
- ☆563Jul 10, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Training neural network potentials☆476Mar 31, 2026Updated last month
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆320Nov 4, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,449Jun 7, 2024Updated last year
- 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…☆190Feb 7, 2022Updated 4 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆129Jun 9, 2023Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 9 months ago