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GuacaMol: Benchmarking Models for De Novo Molecular Design.
Nathan Brown
Marco Fiscato
Marwin H. S. Segler
Alain C. Vaucher
Published in:
CoRR (2018)
Keyphrases
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prior knowledge
probabilistic model
metamodel
case study
knowledge based systems
molecular dynamics
three dimensional
user interface
model selection
building blocks
statistical model
experimental data
classification models
mathematical models
parametric models
design choices