SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
☆76Nov 23, 2024Updated last year
Alternatives and similar repositories for SurfGen
Users that are interested in SurfGen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 3D_Molecular_Generation☆110Nov 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
- ☆138Aug 8, 2024Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆17Nov 14, 2022Updated 3 years ago
- A universal structure-directed lead optimization☆74Jan 30, 2026Updated 3 months ago
- my own studied materials and scripts☆64Jan 20, 2026Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆41May 22, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 7 months ago
- ☆115Apr 17, 2023Updated 3 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 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.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆157May 14, 2025Updated 11 months ago
- When you face some problem in drug discovery, just delete☆13Aug 3, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 2 years ago
- ☆57May 9, 2025Updated 11 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆15Jun 9, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- ☆78Apr 7, 2026Updated 3 weeks ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 2 months ago
- ☆66Nov 28, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- Official repository for MolCRAFT series☆153Oct 27, 2025Updated 6 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆208Mar 22, 2026Updated last month
- ECloudGen: Leverage Quantum Physics to Scale Chemical Space for Structure-based Molecular Design☆19Feb 27, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- Code used to mine surfaces.☆30Feb 23, 2025Updated last year
- ☆57Mar 14, 2024Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆116Aug 13, 2025Updated 8 months ago
- Learning Harmonic Molecular Representations on Riemannian Manifold, ICLR, 2023☆25Mar 23, 2023Updated 3 years ago
- ☆14Jul 7, 2024Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year