CGAgentX: Agentic AI Framework to Develop Transferable Coarse-Grained Models

Abstract excerpt

We present CGAgentX, a general autonomous multi-agent framework in which specialized LLM-based agents coordinate the optimization of coarse-grained (CG) model parameters to reproduce target properties. Using polar solvents — dimethyl sulfoxide (DMSO) and N,N-dimethylacetamide (DMA) — as representative case studies, we demonstrate the framework’s capability to develop CG models that accurately reproduce key propert...

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• Antiviral Agents
• Area Under Curve
• COVID-19
• COVID-19 Drug Treatment
• Databases, Factual
• Drug Repositioning
• ROC Curve
• SARS-CoV-2

Identifiers and source

Literature Corpus work

7e7849b1-d2be-56aa-8c42-8611badaca28

DOI

10.64898/2026.04.17.719081