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:
- ☆58Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆53Updated last week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated 2 weeks ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆36Updated 5 months ago
- ☆56Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- ☆17Updated 3 years ago
- ☆17Updated last year
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆15Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆13Updated last year
- ☆27Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 4 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆27Updated last year
- ☆20Updated 10 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated 2 months ago
- ☆40Updated 7 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- Diffusion-based molecule conformer generation☆43Updated last year
- Tools to train synthesis prediction models☆28Updated last year
- 3D_Molecular_Generation☆101Updated 11 months ago
- ☆60Updated 8 months ago
- ☆25Updated 3 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago
- Code Space of SynLlama☆37Updated last week
- ☆49Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆28Updated 3 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago