AI-assisted reconstruction of the chemical structure for a single molecule from atomistic level

CFM Seminars

Speaker: Yao Zhang
University of Science and Technology of China
When: 2024/08/06
12:00
Place: CFM Auditorium
Host: Rubén Esteban (Theory of Nanophotonics group, DIPC-CFM)
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AI-assisted reconstruction of the chemical structure for a single molecule from atomistic level

By using the scanning Raman picoscopy technique, we can visually construct the chemical structure of a single model molecule in real space. The Ångström resolution of vibrational modes allows us to determine the placements of atoms or chemical bonds and construct the molecule through a Lego-like process. By the aid of image recognition and machine learning, such technique can be generalized, in principle, to different "unknown" molecules with atomistic precision, which would be very important for the studies in surface science and chemical reactions.