[PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".
☆39Jul 17, 2026Updated 2 months ago
Alternatives and similar repositories for NucleusDiff
Users that are interested in NucleusDiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆51Nov 4, 2025Updated 10 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆40Jan 26, 2026Updated 7 months ago
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆34May 2, 2026Updated 4 months ago
- ☆47Jul 13, 2025Updated last year
- A simple app to generate a predictive ML model from any ChEMBL target via UniprotID☆18Apr 24, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆16Oct 29, 2025Updated 10 months ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 2 months ago
- SE(3) Equivariant Flow Matching for Property-Guided Molecule Generation.☆64Jun 2, 2026Updated 3 months ago
- ☆78Aug 19, 2026Updated last month
- ☆33Apr 16, 2026Updated 5 months ago
- ☆21Dec 5, 2024Updated last year
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated last year
- CARE: a Benchmark Suite for the Classification and Retrieval of Enzymes☆48Jun 17, 2025Updated last year
- Research repository for diffusion based structure based drug design☆31Mar 12, 2025Updated last year
- 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.
- ☆77Nov 7, 2025Updated 10 months ago
- Code for running BinderFlow☆66Jun 22, 2026Updated 3 months ago
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 9 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆29Nov 7, 2025Updated 10 months ago
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆16Mar 14, 2024Updated 2 years ago
- A unified tree search framework for molecular generation.☆23Sep 4, 2026Updated 2 weeks ago
- Pretrained METL models with minimal dependencies☆16Sep 16, 2026Updated last week
- ☆46Dec 30, 2025Updated 8 months ago
- 💊 Cutting-edge automation of computational drug discovery pipelines☆38Jun 14, 2026Updated 3 months 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.
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆21Jun 19, 2025Updated last year
- Official implementation of SketchMol.☆34Feb 14, 2025Updated last year
- ☆19May 15, 2023Updated 3 years ago
- ☆19Apr 13, 2026Updated 5 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆21Feb 23, 2024Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- ☆155Sep 16, 2026Updated last week
- A Multi-Task Generative model for Structure-Based Drug Design☆69Sep 9, 2026Updated 2 weeks ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆69Jul 29, 2025Updated last year
- 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.
- [Neurips 2025] Official Implementation of ConfRover models☆32Feb 3, 2026Updated 7 months ago
- ☆40Jun 30, 2024Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Feb 2, 2024Updated 2 years ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆94Oct 6, 2025Updated 11 months ago
- ☆17Feb 20, 2025Updated last year
- ☆15Jan 27, 2025Updated last year