The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)
☆73Jul 27, 2023Updated 3 years ago
Alternatives and similar repositories for DecompDiff
Users that are interested in DecompDiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- ☆19Dec 16, 2024Updated last year
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 9 months ago
- ☆19Oct 26, 2024Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆61Sep 6, 2024Updated last year
- ☆10Jun 24, 2023Updated 3 years ago
- ☆158Jul 31, 2025Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years 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 Euclidean diffusion model for structure-based drug design.☆521Jun 25, 2025Updated last year
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆22Mar 31, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 4 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.
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆153Sep 1, 2025Updated 11 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆78Nov 23, 2024Updated last year
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated 2 years ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 3 years ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆39Sep 6, 2024Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 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.
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆44Apr 2, 2025Updated last year
- ☆42Jun 3, 2025Updated last year
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆328Sep 14, 2025Updated 10 months ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆21May 31, 2026Updated 2 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆37Oct 2, 2023Updated 2 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆417May 17, 2023Updated 3 years ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆32Aug 2, 2026Updated last week
- List of Molecular and Material design using Generative AI and Deep Learning☆947Updated this week
- 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.
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆15Aug 29, 2024Updated last year
- Trained caffe models☆105Sep 18, 2023Updated 2 years ago
- Codebase of the paper "Aligning Protein Conformation Ensemble Generation with Physical Feedback" (ICML 2025)☆18Jul 6, 2025Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆96Jul 23, 2024Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆41May 19, 2024Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆36May 23, 2024Updated 2 years ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆99Dec 7, 2025Updated 8 months ago