Liu, Fang

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 358

Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

Janet, J. P., Liu, F., Nandy, A., Duan, C., Yang, T., Lin, S., & Kulik, H. J. (2019) · Inorganic Chemistry

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 114

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Duan, C., Janet, J. P., Liu, F., Nandy, A., & Kulik, H. J. (2019) · Journal of Chemical Theory and Computation

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 87

Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening

Liu, F., Duan, C., & Kulik, H. J. (2020) · The Journal of Physical Chemistry Letters

Advanced Chemical Physics StudiesMachine Learning in Materials Science

Cited by 58

Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles

Duan, C., Chen, S., Taylor, M. G., Liu, F., & Kulik, H. J. (2021) · Chemical Science

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 40

Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules

Gadde, R. S. K., Devaguptam, S., Ren, F., Mittal, R., Dong, L., Wang, Y., & Liu, F. (2024) · Chemical Science

Advanced Chemical Physics StudiesScientific Computing and Data Management

Cited by 11

Chatbot-Assisted Quantum Chemistry for Explicitly Solvated Molecules

Gadde, R. S. K., Devaguptam, S., Ren, F., Mittal, R., Dong, L., Wang, Y., & Liu, F. (2024) · Chemical Science

Advanced Chemical Physics StudiesScientific Computing and Data Management

Cited by 11