Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform into one another. Here we discuss how to use...
Main Authors: | Gasparotto, P, Ceriotti, M |
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Format: | Journal article |
Published: |
2014
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