Publications: Quantum Machine Learning for Chemistry and Materials

Liu, Burigede and Kovachki, Nikola and Li, Zongyi and Azizzadenesheli, Kamyar and Anandkumar, Anima and Stuart, Andrew M. and Bhattacharya, Kaushik (2022) A learning-based multiscale method and its application to inelastic impact problems.

Christensen, Anders S. and Sirumalla, Sai Krishna and Qiao, Zhuoran et al. (2021) OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy.

Teh, Ying Shi and Li, Jiangyu and Bhattacharya, Kaushik (2021) Understanding the morphotropic phase boundary of perovskite solid solutions as a frustrated state.

Husch, Tamara and Sun, Jiace and Cheng, Lixue et al. (2021) Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states.

Zongyi Li, Nikola Kovachki, Kamyar Azizzadenesheli, Burigede Liu, Kaushik Bhattacharya, Andrew Stuart, Anima Anandkumar (2021) Markov Neural Operators for Learning Chaotic Systems

Nikola Kovachki, Zongyi Li, Burigede Liu, Kamyar Azizzadenesheli, Kaushik Bhattacharya, Andrew Stuart, Anima Anandkumar (2021) Neural Operator: Learning Maps Between Function Spaces

Gege Wen, Zongyi Li, Kamyar Azizzadenesheli, Anima Anandkumar, Sally M Benson (2021) U-FNO--an enhanced Fourier neural operator based-deep learning model for multiphase flow

Zongyi Li, Nikola Kovachki, Kamyar Azizzadenesheli, Burigede Liu, Kaushik Bhattacharya, Andrew Stuart, Anima Anandkumar (2021) Fourier Neural Operator for Parametric Partial Differential Equations

Teh, Ying Shi and Ghosh, Swarnava and Bhattacharya, Kaushik (2021) Machine-learned prediction of the electronic fields in a crystal.

A. Dommer and L. Casalino et al. (2021) #COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol

"Z. Qiao, A. S. Christensen, M. Welborn, F. R. Manby, A. Anandkumar, and T. F. Miller III (2021) UNiTE: unitary N-body tensor equivariant network with applications to quantum chemistry

Li, Zongyi and Kovachki, Nikola and Azizzadenesheli, Kamyar et al. (2020) Multipole Graph Neural Operator for Parametric Partial Differential Equations.

Qiao, Zhuoran and Ding, Feizhi and Welborn, Matthew et al. (2020) Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces.

Z. Qiao, M. Welborn, A. Anandkumar, F. R. Manby, and T. F. Miller III, (2020) OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
J. Chem. Phys., 153, 124111 (2020). (Editor's Pick)