Kun Yao

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Natural Sciences, Chemistry, Physics +17

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics

Kun Yao, John E. Herr, David W. Toth et al. · Chemical Science · 2018 · 523 citations · Full text

Natural Sciences, Chemistry, Physics +17

Efficient Exploration of Chemical Space with Docking and Deep Learning

Yang Ying, Kun Yao, Matthew P. Repasky et al. · Journal of Chemical Theory and Computation · 2021 · 407 citations

Pharmacy, Chemistry, Medicinal Chemistry +17

Doping-Free Fabrication of Carbon Nanotube Based Ballistic CMOS Devices and Circuits

Zhiyong Zhang, Xuelei Liang, Sheng Wang et al. · Nano Letters · 2007 · 353 citations

Engineering, Computer Engineering, Electrical Engineering +17

Epik: p <i>K</i> _a and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan et al. · Journal of Chemical Theory and Computation · 2023 · 318 citations

Pharmacy, Chemistry, Computer Science +17