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Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder.
André F. Oliveira
Juarez L. F. Da Silva
Marcos G. Quiles
Published in:
J. Chem. Inf. Model. (2022)
Keyphrases
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prediction accuracy
molecular dynamics
natural language
molecular structure
case study
three dimensional
unsupervised learning
design process
drug design
molecular structures
data sets
prediction algorithm
drug discovery
prediction error
design principles
learning algorithm
machine learning