Molecular Structure Generation
☆35Aug 13, 2024Updated 2 years ago
Alternatives and similar repositories for genmol
Users that are interested in genmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- ☆13Oct 9, 2024Updated last year
- ☆10Nov 17, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆42Nov 10, 2020Updated 5 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆54Jul 17, 2026Updated 3 weeks ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 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 4 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆35Jul 29, 2026Updated 2 weeks ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 7 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Oct 31, 2024Updated last year
- Variational Autoencoder for Molecules☆32Jan 2, 2019Updated 7 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 2 years ago
- ☆17Mar 23, 2021Updated 5 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆84Mar 24, 2023Updated 3 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆67Sep 9, 2019Updated 6 years ago
- GTM (Generative Topographic Mapping)☆17Jul 15, 2019Updated 7 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Predicting PROTAC protein degradation activity via machine learning.☆17Sep 17, 2025Updated 10 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- ☆21May 28, 2025Updated last year
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 5 years ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆80May 11, 2023Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- ☆20Jul 3, 2024Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆36Jun 3, 2021Updated 5 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago