Artificial intelligence (AI) agents and large-language models (LLMs), such as the model underpinning OpenAI’s conversational platform ChatGPT, are now widely used by people worldwide, both in informal and professional settings. Over the past decade or so, some of these models have also been adapted to tackle complex research problems rooted in various fields, including biology, physics, medical sciences and chemistry.

Existing computational tools employed by chemists are often highly sophisticated and complex. Their complexity makes them inaccessible to non-expert users and often even difficult for expert chemists to use.

Researchers at Matter Lab at the University of Toronto and NVIDIA have developed El Agente Q, a new LLM-based system that could allow chemists, particularly those specialized in quantum chemistry, to easily generate and execute quantum chemistry workflows, sequences of computational tasks required to study specific chemical systems at the quantum mechanical level.