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Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme.
Miquel Garcia-Ratés
Frank Neese
Published in:
J. Comput. Chem. (2020)
Keyphrases
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main contribution
representation scheme
optimization scheme
probabilistic model
real time
higher order
conceptual framework
gaussian distribution
learning scheme
neural network
expectation maximization
lightweight