Agent4Molecule

概要

Agent4Molecule provides an advanced LLM-powered agent designed to streamline and automate various stages of molecular discovery. It features a user-friendly Streamlit frontend for interactive chat sessions and integrates with specialized backend servers to perform tasks such as enzyme generation, heme binder identification, molecular docking, and GROMACS simulations, significantly accelerating research workflows in computational chemistry and material science.

主な機能

• Supports local storage of chat session history
• Interactive Streamlit frontend for user interaction
• Secure API key management for large language models (e.g., Gemini)
• Integration with specialized backend servers for diverse molecular tasks (e.g., docking, GROMACS)
• 1 GitHub stars
• LLM-powered agent for automating molecular discovery workflows

ユースケース

• Streamlining research in material science and biomolecular engineering
• Accelerating drug discovery and development processes
• Automating computational chemistry experiments and simulations