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Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery?
Ziqiao Zhang
Yatao Bian
Ailin Xie
Pengju Han
Long-Kai Huang
Shuigeng Zhou
Published in:
CoRR (2022)
Keyphrases
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drug discovery
pre trained
probabilistic model
virtual screening
biological systems
early stage
drug design
real time
complex systems
scientific data
training data
feature space
prior knowledge
discovery process
control signals