SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
☆73Nov 23, 2024Updated last year
Alternatives and similar repositories for SurfGen
Users that are interested in SurfGen are comparing it to the libraries listed below
Sorting:
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- ☆134Aug 8, 2024Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- A universal structure-directed lead optimization☆71Jan 30, 2026Updated last month
- ☆24Jul 5, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- my own studied materials and scripts☆60Jan 20, 2026Updated last month
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Code used to mine surfaces.☆28Feb 23, 2025Updated last year
- ☆64Nov 28, 2023Updated 2 years ago
- ☆40May 22, 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
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ☆76Dec 20, 2023Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- ☆57Mar 14, 2024Updated last year
- ☆113Apr 17, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Official repository for MolCRAFT series☆144Oct 27, 2025Updated 4 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- ECloudGen: Leverage Quantum Physics to Scale Chemical Space for Structure-based Molecular Design☆18Feb 27, 2025Updated last year
- Code used in paper for G-loop mining.☆20Feb 23, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆55May 9, 2025Updated 9 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- ☆29Mar 11, 2023Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 6 months ago
- ☆42Apr 21, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- a multi-property optimization method.☆32Dec 10, 2024Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago