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followers: 21.0 following: 59.0 repos: 16.0 gists: 0.0

Name: Tagir Akhmetshin

Type: User

Twitter: tagirshin

Location: Strasbourg

Blog: linkedin.com/in/tagirshin/

Hi there, I'm Tagir 👋

and I am a chemoinformatician and AI researcher with a strong passion for reaction informatics and generative modelling!

🔬 As Postdoctoral Researcher between Eli Lilly and Laboratory of Chemoinformatics, I am working on the intersection of chemical space visualisation, AI research and software development.
🎓 I completed my PhD at the Laboratory of Chemoinformatics, where my research focused on the Graph-based neural networks for generation of synthetically accessible molecular structures. My work integrated generative graph neural networks with reinforcement learning-based retrosynthesis tools, aiming to design novel compounds and develop synthetic pathways to them.
🎮 But most of all, I am a passionate developer and scientist who loves new challenges in the field of computational chemistry!

📫Socials

You can also find me on other social platforms !

👨‍💻 Twitter (@tagirshin)
🖇️ LinkedIn in/tagirshin

Tagir Akhmetshin's Projects

altmol

Plugin to show molecule images on mouseover using RDKit and Altair

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

cgrtools

CGRs, molecules and reactions manipulation

chython

Library for processing molecules and reactions in python way

hyfactor

Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".

Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé and Djork-Arné Clevert

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

reactiondecoder

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

spectre

Reference implementation for SPECTRE: Spectral Conditioning Helps to Overcome the Expressivity Limits of One-shot Graph Generators (ICML 2022)

streamlit_molecules_standardization

Example streamlit app for molecules standardization task

tagirshin

My personal repository.

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