[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
☆56Sep 6, 2024Updated last year
Alternatives and similar repositories for IPDiff
Users that are interested in IPDiff 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)☆336Jan 10, 2024Updated 2 years ago
- [AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design☆21Mar 31, 2024Updated 2 years ago
- [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation☆37Sep 6, 2024Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- Official repository for MolCRAFT series☆152Oct 27, 2025Updated 6 months ago
- 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.
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆43Apr 2, 2025Updated last year
- ☆19Dec 16, 2024Updated 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 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☆51Jul 17, 2023Updated 2 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆276Jun 9, 2023Updated 2 years ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆44Jul 4, 2025Updated 9 months 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
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- 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.
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆14Aug 29, 2024Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆54Nov 11, 2023Updated 2 years ago
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆326Sep 14, 2025Updated 7 months ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆38Jun 11, 2023Updated 2 years ago
- Implementation of NeurIPS24 paper "Generalized Protein Pocket Generation with Prior-Informed Flow Matching"☆20May 15, 2025Updated 11 months ago
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆34Feb 9, 2026Updated 2 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆94Jul 23, 2024Updated last year
- 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.
- Prediction of ligand binding site☆15Feb 3, 2026Updated 2 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- ☆18Oct 26, 2024Updated last year
- Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers…☆14Mar 14, 2024Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆147Sep 1, 2025Updated 7 months ago
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆238May 30, 2025Updated 11 months ago
- ☆17May 14, 2022Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆27Nov 7, 2025Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆63Jun 17, 2024Updated last year
- design pipeline for protein, nucleic acid, and small molecule☆42Mar 5, 2026Updated last month
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆204Mar 22, 2026Updated last month
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆18Jul 16, 2025Updated 9 months ago
- ☆26Dec 6, 2025Updated 4 months ago
- Token-Mol 1.0：tokenized drug design with large language model☆62Dec 9, 2025Updated 4 months ago