Evaluating the roughness of structure-property relationships using pretrained molecular representations

Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and property weakens, a dataset is described as "rough," but this characteristic is partly a function of the chosen r...

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Veröffentlicht in:	Digital discovery 2023-10, Vol.2 (5), p.1452-146
Hauptverfasser:	Graff, David E, Pyzer-Knapp, Edward O, Jordan, Kirk E, Shakhnovich, Eugene I, Coley, Connor W
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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