Expressivity and Generalization: Fragment-Biases for Molecular GNNs.

Tom Wollschläger Niklas Kemper Leon Hetzel Johanna Sommer Stephan Günnemann

Published in: CoRR (2024)

Keyphrases

decision making
fine grained
dna computing
inductive bias
database
data sets
database systems
multi agent
search algorithm
efficient learning
computational properties
molecular structure