| OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features Z Qiao, M Welborn, A Anandkumar, FR Manby, TF Miller The Journal of chemical physics 153 (12), 2020 | 272 | 2020 |
| Multi-modal molecule structure–text model for text-based retrieval and editing S Liu, W Nie, C Wang, J Lu, Z Qiao, L Liu, J Tang, C Xiao, A Anandkumar Nature Machine Intelligence 5 (12), 1447-1457, 2023 | 126 | 2023 |
| Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry Z Qiao, AS Christensen, M Welborn, FR Manby, A Anandkumar, ... Proceedings of the National Academy of Sciences 119 (31), e2205221119, 2022 | 103* | 2022 |
| State-specific protein–ligand complex structure prediction with a multiscale deep generative model Z Qiao, W Nie, A Vahdat, TF Miller III, A Anandkumar Nature Machine Intelligence, 1-14, 2024 | 87* | 2024 |
| OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy AS Christensen, SK Sirumalla, Z Qiao, MB O’Connor, DGA Smith, F Ding, ... The Journal of Chemical Physics 155 (20), 2021 | 80 | 2021 |
| # COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... The international journal of high performance computing applications 37 (1 …, 2023 | 78 | 2023 |
| Retrieval-based controllable molecule generation Z Wang, W Nie, Z Qiao, C Xiao, R Baraniuk, A Anandkumar arXiv preprint arXiv:2208.11126, 2022 | 38 | 2022 |
| Structure of water confined between two parallel graphene plates X Cai, WJ Xie, Y Yang, Z Long, J Zhang, Z Qiao, L Yang, YQ Gao The Journal of chemical physics 150 (12), 2019 | 36 | 2019 |
| Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces Z Qiao, F Ding, M Welborn, PJ Bygrave, DGA Smith, A Anandkumar, ... arXiv preprint arXiv:2011.02680, 2020 | 14 | 2020 |
| Ice nucleation of confined monolayer water conforms to classical nucleation theory Z Qiao, Y Zhao, YQ Gao The Journal of Physical Chemistry Letters 10 (11), 3115-3121, 2019 | 11 | 2019 |
| Systems and Methods for Determining Molecular Structures with Molecular-Orbital-Based Features TF Miller, MG Welborn, L Cheng, T Husch, J Song, N Kovachki, D Burov, ... US Patent App. 16/817,489, 2020 | 4 | 2020 |
| Interlayer hopping dynamics of bilayer water confined between graphene sheets Z Qiao, WJ Xie, X Cai, YQ Gao Chemical Physics Letters 722, 153-159, 2019 | 4 | 2019 |
| Physics-Informed Neural Approaches for Multiscale Molecular Modeling and Design Z Qiao California Institute of Technology, 2023 | | 2023 |
| Systems and Methods for Determining Molecular Properties with Atomic-Orbital-Based Features Z Qiao, A Anandkumar, TF Miller, MG Welborn, FR Manby, F Ding, ... US Patent App. 17/332,951, 2022 | | 2022 |
| Multi-Modal and Multi-Task Transformer for Small Molecule Drug Discovery SK Sirumalla, DS Farina Jr, Z Qiao, DA Di Cesare, FC Farias, ... ICML'24 Workshop ML for Life and Material Science: From Theory to Industry …, 0 | | |
| Supplementary Material for OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy AS Christensen, SK Sirumalla, Z Qiao, MB O’Connor, DGA Smith, F Ding, ... | | |
Thomas MillerCalifornia Institute of TechnologyVerified email at caltech.edu
