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arXiv

AI Theorist autonomously builds an α-RuCl₃ exciton model from first-principles and many-body calculations, explaining unpublished optical and photocurrent observations

The authors introduce AI Theorist, a system of AI agents for autonomous discovery of physical models through hypothesis generation, first-principles calculations, and evidence-driven refinement, and apply it to the Kitaev quantum spin liquid candidate α-RuCl₃, producing a new interpretation of optical and photocurrent observations that identifies distinct excitonic states with contrasting optical selection rules and real-space distributions.