☆148Jul 31, 2025Updated 7 months ago
Alternatives and similar repositories for PMDM
Users that are interested in PMDM are comparing it to the libraries listed below
Sorting:
- MDM☆56Feb 9, 2024Updated 2 years ago
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆153May 14, 2025Updated 9 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- Official repository for MolCRAFT series☆144Oct 27, 2025Updated 4 months ago
- ☆64Nov 28, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆116Oct 30, 2024Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆90Jan 29, 2026Updated last month
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Jun 30, 2025Updated 8 months ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- ☆39Jun 24, 2024Updated last year
- ☆12Oct 9, 2024Updated last year
- ☆11Oct 14, 2023Updated 2 years ago
- ☆40Jun 3, 2025Updated 9 months ago
- POLYGON VAE For de novo Polypharmacology☆41Mar 5, 2025Updated 11 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆37Jan 23, 2024Updated 2 years ago
- ☆41Mar 26, 2025Updated 11 months ago
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Papers about Structure-based Drug Design (SBDD)☆142Sep 1, 2025Updated 6 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆183Dec 19, 2025Updated 2 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆60Updated this week
- ☆18Jul 14, 2024Updated last year
- ☆23Jan 17, 2026Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- This repository is the official repository for BInD (Bond and Interaction generating Diffusion model)☆29Jul 24, 2025Updated 7 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆213Apr 15, 2025Updated 10 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆170Feb 6, 2026Updated 3 weeks ago
- ☆22Mar 8, 2024Updated last year
- ☆55May 9, 2025Updated 9 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago