[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
☆37Sep 6, 2024Updated last year
Alternatives and similar repositories for IRDiff
Users that are interested in IRDiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆56Sep 6, 2024Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆21Apr 18, 2026Updated last week
- ☆14Jun 25, 2022Updated 3 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆23Apr 18, 2026Updated last week
- 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.
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆21Mar 31, 2024Updated 2 years ago
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- ☆46Jul 13, 2025Updated 9 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 2 years ago
- Official repository for MolCRAFT series☆152Oct 27, 2025Updated 6 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆35Jan 26, 2026Updated 3 months ago
- ☆18Sep 15, 2025Updated 7 months ago
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Feb 20, 2025Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- ☆13Jun 7, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- ☆30Sep 8, 2024Updated last year
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆37Jan 18, 2026Updated 3 months ago
- Official implementation of SketchMol.☆33Feb 14, 2025Updated last year
- ☆15Sep 27, 2024Updated last year
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 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.
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 2 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆157May 14, 2025Updated 11 months ago
- ☆10Jul 30, 2024Updated last year
- ☆18Sep 30, 2025Updated 7 months ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year
- Token-Mol 1.0:tokenized drug design with large language model☆62Dec 9, 2025Updated 4 months ago
- ☆42Jun 3, 2025Updated 10 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 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.
- ☆71Nov 7, 2025Updated 5 months ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- The code for UniPMT☆19Mar 16, 2025Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆174Feb 6, 2026Updated 2 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆43Apr 2, 2025Updated last year
- ☆20Aug 5, 2025Updated 8 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 11 months ago