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physics.comp-ph2026
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
Jinming Hu, Hassan Nawaz, Yi-Fan Hou +5
We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform…
physics.comp-ph2025
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Jakub Martinka, Lina Zhang, Yi-Fan Hou +4
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…