Xinyu Lu
逯新宇
Molecular AI · Spectra ↔ Structures · Geometric AI
逯新宇
Molecular AI · Spectra ↔ Structures · Geometric AI
I develop molecular AI systems that connect molecular structures and experimental spectra—in both directions.
I am a Ph.D. candidate in Physical Chemistry at Xiamen University and a joint research trainee at Shanghai Innovation Institute, advised by Prof. Bin Ren and Prof. Tong Zhu. My research combines bidirectional spectrum–structure learning with equivariant architectures and molecular foundation models—from predicting spectroscopic observables to recovering molecular identity and conformation.
I am particularly interested in closing the loop between molecular models and real experiments through large-scale scientific data and automated experimentation. I welcome collaborations in molecular AI, spectroscopy, and AI for Science.
For the complete and current publication record, visit Google Scholar.
Selected work on spectrum–structure learning and molecular foundation models.
* Equal contribution
Additional peer-reviewed work, ordered newest first.
* Equal contribution
Research at the intersection of molecular AI and spectroscopy, spanning spectrum–structure learning, equivariant foundation models, and molecular generation.
AI Algorithm Researcher Intern @ Shanghai Artificial Intelligence Laboratory · Shanghai, China
Developing multimodal AI methods for spectroscopic reasoning and molecular structure elucidation.
Ph.D. Candidate in Physical Chemistry @ Xiamen University · Xiamen · Shanghai, China
Joint research training at Shanghai Innovation Institute in molecular AI and spectroscopy; expected 2027.
AI Algorithm Researcher Intern @ Shanghai Academy of AI for Science · Shanghai, China
Developed equivariant architectures and large-scale data pipelines for molecular foundation models.
M.S. in Physical Chemistry @ Xiamen University · Xiamen, China
AI Algorithm Engineer Intern @ Fuxi AI Laboratory, NetEase · Hangzhou, China
B.S. in Applied Chemistry @ Beijing University of Chemical Technology · Beijing, China