SE153: FermiLink: An AI harness for quantum transport measurements of 2D materials and molecular simulations

Artificial-intelligence (AI) agent harnesses have been developed over the past few years for autonomous scientific simulations or experimental workflows. Here, we introduce a unified AI harness, FermiLink, for both experimental and computational simulation purposes. Our approach separates the specific domain knowledge from a unified agent loop coupled with job monitoring. We further provide two illustrative examples of this FermiLink agent harness: 1) multi-day, multi-step quantum transport measurements of single- or double-layer MoS2 2D materials using a dilution refrigerator; 2) multi-step atomistic simulations on HPC systems for strongly coupled light–matter systems. Both examples highlight that the bottleneck for robust and trustworthy autonomous measurements and simulations is the domain knowledge, which requires significant human effort to curate and debug.