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- W4226237760 abstract "Reorganization energies of flexible molecules pose a challenge for machine learning (ML) models. Combining them with semiempirical electronic structure methods helps, but the benefit for virtual screening is surprisingly small." @default.
- W4226237760 created "2022-05-05" @default.
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- W4226237760 date "2022-01-01" @default.
- W4226237760 modified "2023-10-18" @default.
- W4226237760 title "Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening" @default.
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- W4226237760 doi "https://doi.org/10.1039/d1dd00038a" @default.
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