The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
☆347Jan 10, 2024Updated 2 years ago
Alternatives and similar repositories for targetdiff
Users that are interested in targetdiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆61Sep 6, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆529Jun 25, 2025Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆73Jul 27, 2023Updated 3 years ago
- Official repository for MolCRAFT series☆160Oct 27, 2025Updated 10 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆39Jan 23, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 3 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆96Jul 23, 2024Updated 2 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆274Jun 9, 2023Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆395Apr 17, 2024Updated 2 years ago
- ☆575Jul 10, 2022Updated 4 years ago
- ☆159Jul 31, 2025Updated last year
- Plausibility checks for generated molecule poses.☆402Mar 7, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,571May 2, 2025Updated last year
- Papers about Structure-based Drug Design (SBDD)☆153Sep 1, 2025Updated 11 months ago
- 3D_Molecular_Generation☆116Nov 23, 2024Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆37Oct 2, 2023Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆240Dec 29, 2023Updated 2 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆242May 30, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆95Mar 31, 2026Updated 4 months ago
- ☆76Nov 7, 2025Updated 9 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆57Nov 11, 2023Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,156May 29, 2025Updated last year
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆330Sep 14, 2025Updated 11 months ago
- Awesome papers related to generative molecular modeling and design.☆347Aug 13, 2026Updated 2 weeks ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆246Mar 22, 2026Updated 5 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆417May 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.
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 3 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆166Jan 26, 2026Updated 7 months ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆34Dec 8, 2023Updated 2 years ago
- MDM☆58Feb 9, 2024Updated 2 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆951Updated this week
- Pose checks for 3D Structure-based Drug Design methods☆100Nov 3, 2024Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆145Jul 16, 2025Updated last year