Welcome to the official GitHub of the Center for AI in Chemistry! We are part of the Advanced Engineering School of ITMO University.
Our center is a community of young scientists and graduate students dedicated to shifting the paradigm of materials design for medicine and energy. We leverage big data and predictive machine learning algorithms to solve complex scientific challenges without 'wet' chemistry.
Here you will find our key open-source projects.
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ChemX
An ecosystem for working with chemical data, providing everything you need: a collection of 10 datasets, dbt models for ETL, an API backend for data access, a Python client for integration, and ready-to-use RAG application examples. -
nanoMINER
This repository contains a cutting-edge multi-agent system that integrates large language models with multimodal analysis to extract crucial information on nanomaterials from research articles. -
DiZyme
The DiZyme - web-resource for rational design of nanozymes using machine learning algorithms.