Published in
Royal Society of Chemistry, Molecular Systems Design & Engineering, 5(9), p. 449-455, 2024
DOI: 10.1039/d3me00189j
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A physics-inspired approach to the understanding of molecular representations and models
Journal article published in 2024 by
Luke Dicks 
,
David E. Graff ,
Kirk E. Jordan ,
Connor W. Coley ,
Edward O. Pyzer-Knapp
,
David E. Graff ,
Kirk E. Jordan ,
Connor W. Coley ,
Edward O. Pyzer-Knapp
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Abstract
By drawing on similarities between energy landscapes and model response surfaces we gain new insight into model performance, even in the absence of data.