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rxhernandez/USUV
rxhernandez/USUV PublicScripts for generating USUVs and SUVs in paper by authors of this repository.
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CuO-DFT-electronic-structure
CuO-DFT-electronic-structure PublicDFT+U (Quantum ESPRESSO) study of the electronic structure of bulk CuO, the CuO(111) surface, and the CuO(111) surface with an oxygen vacancy.
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esol-solubility-prediction
esol-solubility-prediction PublicMachine learning for aqueous solubility (logS) prediction on the Delaney/ESOL benchmark: RDKit descriptors + Morgan fingerprints, four regression models compared under both random and Bemis-Murcko …
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