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Structure-reactivity modeling using mixture-based representation of chemical reactions.
Pavel G. Polishchuk
Timur I. Madzhidov
Timur Gimadiev
Andrey Bodrov
Ramil I. Nugmanov
Alexandre Varnek
Published in:
J. Comput. Aided Mol. Des. (2017)
Keyphrases
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chemical reactions
chemical reaction
machine learning
genetic algorithm
symbolic representation
representation scheme
neural network
information retrieval
bayesian networks
multiscale
image representation
petri net
structural information
model construction
spatial structure
neighborhood structure