An interdisciplinary team of CAMM IRG1 researchers including MRSEC supported graduate students in Chemistry, Physics, and Mathematics:

• Built a helium-benzene interaction model using gold-standard quantum chemistry combined with novel multifidelity AI.

• Reduced prediction error by 40% while preserving the correct short- and long-range physics.

• Showed that current empirical models miss key helium adsorption behavior in quantum simulations.

• Established a prototype AI workflow for that can extend to light atoms interacting with larger aromatic systems and graphene.