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Deep molecular dreaming: inverse machine learning for de-novo molecular design and interpretability with surjective representations.
Cynthia Shen
Mario Krenn
Sagi Eppel
Alán Aspuru-Guzik
Published in:
Mach. Learn. Sci. Technol. (2021)
Keyphrases
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machine learning
molecular dynamics
case study
decision trees
three dimensional
pattern recognition
computer vision
knowledge engineering
drug discovery
molecular structure
artificial intelligence
knowledge representation
information extraction
natural language processing
knowledge acquisition
learning systems