Official Repository for the Uni-Mol Series Methods
☆1,098May 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 9 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,502May 2, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆542Feb 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☆181Nov 1, 2023Updated 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.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,347Apr 24, 2026Updated last week
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- AI-powered ab initio biomolecular dynamics simulation☆574Feb 18, 2025Updated last year
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 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☆901Feb 26, 2026Updated 2 months ago
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- 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.
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆537Jun 17, 2023Updated 2 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆291Apr 20, 2026Updated last week
- ☆138Aug 8, 2024Updated last year
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,112Mar 31, 2026Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆378Apr 17, 2024Updated 2 years ago
- ☆802May 27, 2025Updated 11 months ago
- ☆115Apr 17, 2023Updated 3 years ago
- Repository for MolFormer☆390Sep 17, 2025Updated 7 months ago
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆4,050Feb 7, 2024Updated 2 years 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.
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆387Feb 25, 2026Updated 2 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆329Oct 6, 2025Updated 6 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆676Oct 30, 2025Updated 6 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆410May 17, 2023Updated 2 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆938Apr 25, 2026Updated last week
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,853Apr 23, 2026Updated last week
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆244Sep 29, 2025Updated 7 months ago
- ☆560Jul 10, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Training neural network potentials☆474Mar 31, 2026Updated last month
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆318Nov 4, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 4 months ago
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,444Jun 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…☆189Feb 7, 2022Updated 4 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆129Jun 9, 2023Updated 2 years ago
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year