Fraunhofer-SCAI / llamolLinks
Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.org/10.1186/s13321-024-00863-8)
☆30Updated last year
Alternatives and similar repositories for llamol
Users that are interested in llamol are comparing it to the libraries listed below
Sorting:
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆63Updated 2 years ago
- ☆17Updated 3 years ago
- ☆56Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- ☆27Updated last year
- 3D_Molecular_Generation☆103Updated last year
- ☆41Updated 9 months ago
- graph generative model for molecule☆40Updated 6 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- ☆53Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆30Updated 9 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- ☆61Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆16Updated last year
- ☆72Updated last year
- a multi-property optimization method.☆32Updated last year
- ☆31Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆85Updated 6 months ago
- ☆59Updated 6 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆26Updated 7 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆30Updated 2 months ago