AI agents set to democratise computational chemistry
By 
Julia Robinson2026-01-02T14:52:00
Large language models are powering a new generation of AI agents that could transform computational chemistry from a specialist discipline into one any researcher can use, reports Julia Robinson
Computational chemistry is entering a new era. The rise of large language models (LLMs) has enabled the arrival of artificial intelligence (AI) ‘agents’ that could take the field from one reserved for specialists to one that’s open to anyone with an interest.
In 2025, several preprints were released showcasing new agentic frameworks for doing computational and quantum chemistry. Each of the teams developing these platforms has their own personal motivations, but one they all share is a desire to democratise the field.