Kehang Han

Scalability strategies for automated reaction mechanism generation

William H. Green, Nick Vandewiele, Connie W. Gao, 2019, Comput. Chem. Eng..

On-the-fly pruning for rate-based reaction mechanism generation

William H. Green, Kehang Han, Richard H. West, 2017, Comput. Chem. Eng..

Enabling automatic generation of accurate kinetic models for complicated chemical systems

Kehang Han, 2018 .

Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift pdf

Kehang Han, Jeremiah Liu, Balaji Lakshminarayanan, 2021, ArXiv.

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

William H. Green, Colin A. Grambow, Agnes Jocher, 2021, J. Chem. Inf. Model..

Systematic optimization model and algorithm for binding sequence selection in computational enzyme design

Kehang Han, Yushan Zhu, Yushan Zhu, 2013, Protein science : a publication of the Protein Society.

A Fragment-Based Mechanistic Kinetic Modeling Framework for Complex Systems

William H. Green, Kehang Han, 2018, Industrial & Engineering Chemistry Research.

An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation: AN EXTENDED GROUP ADDITIVITY METHOD FOR POLYCYCLIC THERMOCHEMISTRY ESTIMATION

William H. Green, Colin A. Grambow, Kehang Han, 2018 .