MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
☆89Jul 23, 2024Updated last year
Alternatives and similar repositories for MolDiff
Users that are interested in MolDiff are comparing it to the libraries listed below
Sorting:
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆324Jan 10, 2024Updated 2 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Nov 11, 2023Updated 2 years ago
- ☆554Jul 10, 2022Updated 3 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆273Jun 9, 2023Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Jul 17, 2023Updated 2 years ago
- ☆16Sep 15, 2025Updated 6 months ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆112Sep 18, 2024Updated last year
- ☆19May 15, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆169Mar 16, 2026Updated last week
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- [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
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆20Mar 26, 2024Updated last year
- [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation☆18Jan 2, 2026Updated 2 months ago
- ☆18Jun 21, 2025Updated 9 months ago
- Research repository for diffusion based structure based drug design☆27Mar 12, 2025Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆55Sep 6, 2024Updated last year
- material for cheminfo tutorial☆13Oct 26, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆373Apr 17, 2024Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆187Dec 19, 2025Updated 3 months ago
- Papers about Structure-based Drug Design (SBDD)☆143Sep 1, 2025Updated 6 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆406May 17, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 8 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆106Jun 3, 2025Updated 9 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆234May 30, 2025Updated 9 months ago
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- Official repository for MolCRAFT series☆145Oct 27, 2025Updated 4 months ago
- ☆24Jul 5, 2023Updated 2 years ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆27Dec 2, 2025Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Jan 29, 2026Updated last month
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- MDM☆56Feb 9, 2024Updated 2 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 11 months ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- ☆27Jul 3, 2024Updated last year