ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

Digital Discovery 2026 Open access

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Authors: Lijie Ding, Jan‐Michael Y. Carrillo, Changwoo Do
DOI: 10.1039/d5dd00471c
Cited by: 8
References: 67

Abstract

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions.

Fields of Study & Subjects

Modular Robots and Swarm Intelligence Advanced Polymer Synthesis and Characterization Computer Graphics and Visualization Techniques

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
2
Pages
901–909
Publication date
1 January 2026
Language
EN