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Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces.
Fabio Broccatelli
Richard Trager
Michael Reutlinger
George Karypis
Mufei Li
Published in:
CoRR (2021)
Keyphrases
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neural network
pattern recognition
high accuracy
computational cost
random walk
genetic algorithm
graph representation
artificial neural networks
error rate
self organizing maps
neural nets
feed forward
graph matching
recommendation algorithms
directed graph
structured data
prediction accuracy