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Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment.
Kaipeng Zeng
Bo Yang
Xin Zhao
Yu Zhang
Fan Nie
Xiaokang Yang
Yaohui Jin
Yanyan Xu
Published in:
J. Cheminformatics (2024)
Keyphrases
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prediction accuracy
prediction algorithm
unsupervised learning
matching algorithm
template matching
image alignment
data sets
supervised classification
unsupervised manner
database
real time
prediction model
competitive learning