Researchers have developed a multi-agent AI system that converts plain-language research questions into executed, checked and reproducible quantum simulations using several specialist software packages

Physicists are now using AI agents to help run computer simulations (Credit: iStock/mf3d)

Quantum simulations are computer models used to study systems governed by quantum mechanics. Researchers use them to calculate molecular energies, investigate new materials, model energy transfer and decoherence, test quantum-computing algorithms, and predict how quantum systems evolve over time. Such calculations can provide information that is difficult to obtain analytically or experimentally, but they often require specialist numerical methods and familiarity with multiple software tools.

AI agents are being developed to automate parts of this work. These agents can plan multistep tasks, consult documentation, run programs, examine results, and revise their approach.…