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    • Qingyi Yang

    4 results in Authors: Qingyi Yang

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

    , Authors: Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken
    979
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

    , Authors: Qingyi Yang, Woodrow W. Burchett, Gregory S. Steeno, David L. Mobley, Xinjun Hou
    821
    Downloads
    Category: Organic Chemistry
    ,
    Working Paper
    , Title:

    Probing the Chemical "Reactome" with High Throughput Experimentation Data

    , Authors: Emma King-Smith, Simon Berritt, Louise Bernier, Xinjun Hou, Jacquelyn Klug-McLeod, Jason Mustakis, Neal Sach, Joseph Tucker, Qingyi Yang, Roger Howard, Alpha Lee
    814
    Downloads
    Category: Organic Chemistry
    ,
    Working Paper
    , Title:

    Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning

    , Authors: Emma King-Smith, Felix A. Faber, Usa Reilly, Anton V. Sinitskiy, Qingyi Yang, Bo Liu, Dennis Hyek, Alpha A. Lee
    414
    Downloads