Autoregressive fragment-based diffusion for target-aware ligand design
☆37May 23, 2024Updated 2 years ago
Alternatives and similar repositories for autofragdiff
Users that are interested in autofragdiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Oct 9, 2024Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- aligning molecules☆10Apr 24, 2021Updated 5 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆74Apr 17, 2024Updated 2 years ago
- ☆12Oct 14, 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.
- Research repository for diffusion based structure based drug design☆31Mar 12, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆77Nov 23, 2024Updated last year
- ☆21Dec 5, 2024Updated last year
- ☆14May 15, 2024Updated 2 years ago
- ☆90Feb 17, 2026Updated 8 months ago
- ☆63Sep 18, 2025Updated last year
- ☆44Mar 26, 2025Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆98Jul 23, 2024Updated 2 years 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.
- TAGMol: Target-Aware Gradient-guided Molecule Generation (ICML'24 ML4LMS Workshop)☆15Aug 29, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆537Jun 25, 2025Updated last year
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆176Oct 1, 2024Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆29Nov 7, 2025Updated 11 months ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆17Mar 20, 2023Updated 3 years ago
- LillyMol Public Code☆18Updated this week
- 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.
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 3 years ago
- ☆43Jun 3, 2025Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆39Oct 2, 2023Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- An open source version of EVQLV's HyperBindAI, a contrastive learning model for Ab-Ag interactivity.☆12Jun 11, 2025Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆20Oct 26, 2024Updated 2 years ago
- A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.☆18Oct 14, 2026Updated 2 weeks 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.
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated last year
- ☆23Oct 2, 2024Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- ☆12Apr 21, 2026Updated 6 months ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆44Sep 17, 2026Updated last month
- ☆18Aug 5, 2023Updated 3 years ago