Yuezhi Mao

1. SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
   2022/09/21 by Peter Eastman, Eastman, Peter, Pavan Kumar Behara +21 · 40 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #Chemical Synthesis and Analysis #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
2. Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer
   2020/12/24 by Yuezhi Mao, Andrés Montoya−Castillo, Thomas E. Markland · 1 voice · 2 citations
   Chemistry · Physics and Astronomy · #Photochemistry and Electron Transfer Studies #Radical Photochemical Reactions #Spectroscopy and Quantum Chemical Studies
3. Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: using machine learning to establish the importance of high-level electronic structure
   2023/05/26 by Michael S. Chen, Chen, Michael S., Yuezhi Mao +13 · 1 citation
   Biochemistry, Genetics and Molecular Biology · Neuroscience · Physics and Astronomy · #Advanced Fluorescence Microscopy Techniques #Chemical Physics (physics.chem-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Photoreceptor and optogenetics research #Spectroscopy and Quantum Chemical Studies
4. Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C–H Bond in Solvation Environments
   2025/02/10 by Chu Zheng, Yuezhi Mao, Thomas E. Markland +1 · 1 voice · 1 citation
   Physics and Astronomy · Engineering · Chemistry · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Chemical Reactions and Mechanisms