Stars
Multi agent system for drug discovery tasks
Calculators for external optimization of crystal structures.
A set of scripts for launching and maintaining Gaussian calculations
Official repository for MSSC2025 summer school.
The simplest organizer for scientific calculations
Automated predictive modeling toolkit for classification/regression with decision trees, hyperparameter tuning, and workflows
Framework for scientific llm-based multi-agent systems
overview of datasets for ML in chemistry
Неофициальная Python библиотека для работы с API сервиса Яндекс.Музыка
A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.
AGiXT is a dynamic AI Agent Automation Platform that seamlessly orchestrates instruction management and complex task execution across diverse AI providers. Combining adaptive memory, smart features…
agentUniverse is a LLM multi-agent framework that allows developers to easily build multi-agent applications.
The multi-agent framework, runtime and UI built for speed.
Tool that just makes your open source project better using LLM agents
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Automated modeling and machine learning framework FEDOT
Official code repo for the paper "ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving" (previously "Tooling or Not Tooling? The Impact of Tools on Language Agents fo…
Framework for prototyping of LLM-based applications
o1-engineer is a command-line tool designed to assist developers in managing and interacting with their projects efficiently. Leveraging the power of OpenAI's API, this tool provides functionalitie…