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Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition.
Kaycee Low
Michelle L. Coote
Ekaterina I. Izgorodina
Published in:
J. Chem. Inf. Model. (2022)
Keyphrases
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free energy
neural network
competitive learning
belief propagation
fixed point
upper bound
posterior distribution
least squares
self organizing maps
approximate inference
computer vision
bayesian networks
random variables
stereo matching
message passing