DynaMate2: Democratization of Agentic AI for Expert-Designed Custom Workflows

TL;DR

DynaMate2 is an open-source framework that simplifies integrating expert scientific tools into AI-driven workflows, enabling broader adoption in computational chemistry and materials science.

Contribution

It introduces a hierarchical agentic framework that allows researchers to convert existing Python functions into AI-callable tools without requiring code generation by LLMs.

Findings

Successfully demonstrated on a molecular dynamics workflow

Provides a step-by-step Tool Registration Protocol

Open-source with a web interface for community use

Abstract

Scientific workflows in computational chemistry and materials science typically involve multiple interdependent steps, such as model preparation, system construction, simulation execution, and data analysis, that researchers have refined over the years into highly specialized, validated codebases. While large language model (LLM) agent frameworks have demonstrated the potential to automate such workflows, existing systems are built for specific, pre-defined task sequences. Adapting them to new domains or integrating custom expert-developed tools requires substantial programming expertise, which limits their adoption across the broader scientific community. Here we present DynaMate2, a hierarchical agentic framework and open-source template whose central design goal is to lower the barrier for any researcher to convert their existing expert-defined Python functions into AI-callable tools within a supervised multi-agent pipeline. The key design principle is that the LLM is never asked to generate scientific code since all domain logic resides in expert-defined tools. The LLMs sole responsibility is to route tasks, select the appropriate tool, and use outputs to guide subsequent actions. Tools and agents can be registered at runtime from inline code, existing source files, or plain-language descriptions, and all extensions persist automatically across sessions. We demonstrate the framework through an end-to-end molecular dynamics workflow. We provide a Tool Registration Protocol that guides researchers step-by-step through the process of integrating their validated code into the framework. DynaMate2 is released as an open-source reference implementation with a web-based interface and is designed to serve as a reusable template for community-driven extension across arbitrary scientific domains.