Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening
نویسندگان
چکیده
Reorganization energies of flexible molecules pose a challenge for machine learning (ML) models. Combining them with semiempirical electronic structure methods helps, but the benefit virtual screening is surprisingly small.
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ژورنال
عنوان ژورنال: Digital discovery
سال: 2022
ISSN: ['2635-098X']
DOI: https://doi.org/10.1039/d1dd00038a