1. Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models
    Qiao, Zhuoran, Nie, Weili, Vahdat, Arash, Miller III, Thomas F, and Anandkumar, Anima
    arXiv preprint arXiv:2209.15171 2022
  2. Retrieval-based Controllable Molecule Generation
    Wang, Zichao, Nie, Weili, Qiao, Zhuoran, Xiao, Chaowei, Baraniuk, Richard, and Anandkumar, Anima
    arXiv preprint arXiv:2208.11126 2022
  3. Informing geometric deep learning with electronic interactions to accelerate quantum chemistry
    Qiao, Zhuoran, Christensen, Anders S., Welborn, Matthew, Manby, Frederick R., Anandkumar, Anima, and Miller, Thomas F.
    Proceedings of the National Academy of Sciences 2022


  1. OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
    Christensen, Anders S., Sirumalla, Sai Krishna, Qiao, Zhuoran, O’Connor, Michael B., Smith, Daniel G. A., Ding, Feizhi, Bygrave, Peter J., Anandkumar, Animashree, Welborn, Matthew, Manby, Frederick R., and Miller, Thomas F.
    The Journal of Chemical Physics 2021


  1. Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces
    Qiao, Zhuoran, Ding, Feizhi, Welborn, Matthew, Bygrave, Peter J, Anandkumar, Animashree, Manby, Frederick R, and Miller III, Thomas F
    arXiv preprint arXiv:2011.02680 2020 (Appeared at Machine Learning for Molecules workshop at NeurIPS 2020 as a contributed talk)
  2. OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
    Qiao, Zhuoran, Welborn, Matthew, Anandkumar, Animashree, Manby, Frederick R, and Miller III, Thomas F
    The Journal of Chemical Physics 2020 (Editor’s Pick)
  3. Systems and Methods for Determining Molecular Structures with Molecular-Orbital-Based Features
    Miller, Thomas F, Welborn, Matthew G, Cheng, Lixue, Husch, Tamara, Song, Jialin, Kovachki, Nikola, Burov, Dmitry, Teh, Ying Shi, Anandkumar, Anima, Ding, Feizhi, Lee, Sebastian, Qiao, Zhuoran, and Lale, Ali Sahin
    2020 US Patent App. 16/817,489


  1. Ice nucleation of confined monolayer water conforms to classical nucleation theory
    Qiao, Zhuoran, Zhao, Yuheng, and Gao, Yi Qin
    The journal of physical chemistry letters 2019
  2. Structure of water confined between two parallel graphene plates
    Cai, Xiaoxia, Xie, Wen Jun, Yang, Ying, Long, Zhuoran, Zhang, Jun, Qiao, Zhuoran, Yang, Lijiang, and Gao, Yi Qin
    The Journal of chemical physics 2019
  3. Interlayer hopping dynamics of bilayer water confined between graphene sheets
    Qiao, Zhuoran, Xie, Wen Jun, Cai, Xiaoxia, and Gao, Yi Qin
    Chemical Physics Letters 2019