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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 ORCID, David E. Graff ORCID, Kirk E. Jordan ORCID, Connor W. Coley ORCID, Edward O. Pyzer-Knapp ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.