bayeslabs / genmolView external linksLinks
Molecular Structure Generation
☆34Aug 13, 2024Updated last year
Alternatives and similar repositories for genmol
Users that are interested in genmol are comparing it to the libraries listed below
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 6 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- ☆11Jan 21, 2019Updated 7 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 3 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Jul 17, 2020Updated 5 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Predicting PROTAC protein degradation activity via machine learning.☆15Sep 17, 2025Updated 4 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- ☆34Jun 3, 2021Updated 4 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Mar 24, 2023Updated 2 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- GTM (Generative Topographic Mapping)☆16Jul 15, 2019Updated 6 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆78May 11, 2023Updated 2 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- ☆20May 28, 2025Updated 8 months ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year