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Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation.
Yuwei Yang
Zhenxing Wu
Xiaojun Yao
Yu Kang
Tingjun Hou
Chang-Yu Hsieh
Huanxiang Liu
Published in:
J. Chem. Inf. Model. (2022)
Keyphrases
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deep learning
drug discovery
unsupervised learning
chemical compounds
unsupervised feature learning
virtual screening
deep architectures
data mining
machine learning
decision making
mental models
data sets
higher order
weakly supervised
chemical reactions