AITRICS / FREED
Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
☆51Updated 2 years ago
Alternatives and similar repositories for FREED:
Users that are interested in FREED are comparing it to the libraries listed below
- ☆37Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- generative model for drug discovery☆58Updated last year
- The implementation of Modof for Molecule Optimization☆27Updated last year
- MCMG_V1☆69Updated 2 years ago
- ☆48Updated 2 years ago
- graph generative model for molecule☆37Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- ☆25Updated last year
- ☆17Updated last year
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆37Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆42Updated 5 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆30Updated last year
- ☆87Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 9 months ago
- ☆69Updated 2 years ago
- ☆68Updated 2 years ago
- ☆63Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆64Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆59Updated 3 weeks ago
- Predicting Organic Reactivity with LocalTransform☆40Updated 6 months ago
- Molecule Optimization via Fragment-based Generative Models☆40Updated last year
- ☆33Updated 7 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆51Updated last year
- ☆32Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆28Updated 3 years ago
- Useful functions for working with small molecules☆42Updated this week
- ☆56Updated last year