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Chemical Science|May 28, 2026
End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformersChao Han, Xiaolin Pan, Yingkai ZhangJournal of Chemical Theory and Computation|March 17, 2025
Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural NetworkXiaolin Pan, Xudong Zhang, Song Xia, et al.Chemical Research in Toxicology|April 26, 2025
Enhancing Transthyretin Binding Affinity Prediction with a Consensus Model: Insights from the Tox24 ChallengeXiaolin Pan, Yaowen Gu, Weijun Zhou, et al.Journal of Chemical Information and Modeling|May 29, 2026
Unifying pKa and Protonation Prediction with Sequence-Based Deep LearningCharlotte Infante, Jieyu Lu, Xiaolin Pan, et al.Journal of Chemical Theory and Computation|June 6, 2024
Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural NetworksChao Han, Dongdong Zhang, Song Xia, et al.The Journal of Chemical Physics|January 11, 2005
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methodsYingkai ZhangScience Progress|October 27, 2023
The application of compulsory conciliation in the settlement of disputes over Fukushima contaminated water dischargeXiaolin PanThe Journal of Physical Chemistry. B|May 17, 2007
Catalytic mechanism and metal specificity of bacterial peptide deformylase: a density functional theory QM/MM studyChuanyun Xiao, Yingkai ZhangThe Journal of Chemical Physics|October 2, 2007
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electronsChuanyun Xiao, Yingkai ZhangJournal of Chemical Information and Modeling|May 17, 2022
Delta Machine Learning to Improve Scoring-Ranking-Screening Performances of Protein-Ligand Scoring FunctionsChao Yang, Yingkai ZhangPageof 167