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Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space.
Ayana Ghosh
Sergei V. Kalinin
Maxim A. Ziatdinov
Published in:
CoRR (2023)
Keyphrases
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active learning
lattice structure
low dimensional
data driven
space time
geometric structure
experimental design
random sampling
knowledge discovery
semi supervised
machine learning
learning strategies
chemical compounds
spatial structure
topological properties
spatial relations
search space