[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
☆54Sep 6, 2024Updated last year
Alternatives and similar repositories for IPDiff
Users that are interested in IPDiff are comparing it to the libraries listed below
Sorting:
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆34Sep 6, 2024Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆20Mar 31, 2024Updated last year
- Official repository for MolCRAFT series☆143Oct 27, 2025Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆36Jan 23, 2024Updated 2 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Apr 2, 2025Updated 10 months ago
- ☆17Dec 16, 2024Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- Official repository of "Multi-level Interaction Modeling for Protein Mutational Effect Prediction"☆11Jun 30, 2024Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Jul 17, 2023Updated 2 years ago
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆54Jun 20, 2024Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆40Jul 4, 2025Updated 7 months ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 2023Updated 2 years ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆86Jul 23, 2024Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Nov 11, 2023Updated 2 years ago
- This repository is the official repository for BInD (Bond and Interaction generating Diffusion model)☆28Jul 24, 2025Updated 7 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆384Nov 16, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆36Jun 11, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- design pipeline for protein, nucleic acid, and small molecule☆40Feb 11, 2026Updated 2 weeks ago
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆62Jun 17, 2024Updated last year
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆323Sep 14, 2025Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆142Sep 1, 2025Updated 5 months ago
- ☆25Dec 6, 2025Updated 2 months ago
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- A Euclidean diffusion model for structure-based drug design.☆485Jun 25, 2025Updated 8 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆230May 30, 2025Updated 9 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆138Jul 16, 2025Updated 7 months ago
- [ICLR 2025 Spotlight] Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions☆43Mar 10, 2025Updated 11 months ago
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated 7 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆12Aug 29, 2024Updated last year
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated last year
- VCWorld: A Biological World Model for Virtual Cell Simulation☆30Feb 7, 2026Updated 3 weeks ago
- ☆12Nov 16, 2023Updated 2 years ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆11Sep 6, 2024Updated last year
- Open source code for TankBind. Galixir Tenchnologies☆173Nov 1, 2023Updated 2 years ago