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
- ☆61Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆67Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆15Updated last year
- ☆17Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- ☆56Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago
- ☆41Updated 9 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆29Updated 2 months ago
- Diffusion-based molecule conformer generation☆45Updated last year
- Tools to train synthesis prediction models☆29Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆57Updated last week
- ☆70Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆29Updated 2 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆21Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- graph generative model for molecule☆40Updated 6 years 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
- structure-based explanation methods☆28Updated last year
- ☆27Updated last year
- ☆56Updated 3 weeks ago
- Code Space of SynLlama☆40Updated 2 weeks ago
- ☆22Updated 2 years ago
- ☆58Updated 5 months ago