Polymer-Agent: LLM Agent for Polymer Discovery

An MCP server for polymer inverse design and property optimization.

Features

• Single-property optimization
• Multi-property constrained optimization
• Latent-space decoding
• Chemistry-aware constraints

Installation

This MCP server depends on two local polymer libraries and must be installed in editable mode.

1. Clone required repositories

git clone https://github.com/Vani-Nigam07/Polymer-Agent1
git clone https://github.com/Vani-Nigam07/Polymer-Agent2

pip install -e ./transpolymer-polyagent
pip install -e ./open_macromolecule-polyagent

2. Clone PolyAgent

git clone https://github.com/BARATI-LAB/polyagent.git

3. Create uv environment: https://docs.astral.sh/uv/getting-started/installation/

uv sync

4. Update the paths according your folders

gemini