Kun Yao

Kun Yao

Schrodinger LLC - - / United States
Engineering & Technology / Computer Science
AD Scientific Index ID: 4523457
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person_outline Kun Yao's MOST POPULAR ARTICLES
1-) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package The Journal of chemical physics 155 (8), 2021
2-) The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics Chemical science 9 (8), 2261-2269, 2018
3-) Efficient exploration of chemical space with docking and deep learning Journal of Chemical Theory and Computation 17 (11), 7106-7119, 2021
4-) Epik: pKa and Protonation State Prediction through Machine Learning Journal of chemical theory and computation 19 (8), 2380-2388, 2023
5-) Intrinsic bond energies from a bonds-in-molecules neural network The journal of physical chemistry letters 8 (12), 2689-2694, 2017