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Density Functional Theory Transition-State Modeling for the Prediction of Ames Mutagenicity in 1, 4 Michael Acceptors.
Piers A. Townsend
Matthew N. Grayson
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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transition model
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predictive modeling
machine learning
state space
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nonlinear dynamical systems
data sets
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general theory
state transition
prediction error
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reinforcement learning
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