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20122023
most citedRoughness of molecular property landscapes and its impact on modellability

49 citations · 60 across the 10 of their papers we have counts for

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q-bio.QM2023

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

David E. Graff, Edward O. Pyzer-Knapp, Kirk E. Jordan +2

Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and pro…