39 citations · 52 across the 4 of their papers we have counts for
4 papers
ChemiRise: a data-driven retrosynthesis engine
Xiangyan Sun, Ke Liu, Yuquan Lin +9
We have developed an end-to-end, retrosynthesis system, named ChemiRise, that can propose complete retrosynthesis routes for organic compounds rapidly and reliably. The system was…
Molecular modeling with machine-learned universal potential functions
Ke Liu, Zekun Ni, Zhenyu Zhou +7
Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show…
Chemi-net: a graph convolutional network for accurate drug property prediction
Ke Liu, Xiangyan Sun, Lei Jia +7
Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug discovery. Conventionally, these tasks, together with other chemical property predictions,…
Prediction of amino acid side chain conformation using a deep neural network
Ke Liu, Xiangyan Sun, Jun Ma +7
A deep neural network based architecture was constructed to predict amino acid side chain conformation with unprecedented accuracy. Amino acid side chain conformation prediction is…