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Delfos: deep learning model for prediction of solvation free energies in generic organic solvents

Prediction of aqueous solubilities or hydration free energies is an extensively studied area in machine learning applications in chemistry since water is the sole solvent in the living system. However, for non-aqueous solutions, few machine learning studies have been undertaken so far despite the fa...

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Vydáno v:Chem Sci
Hlavní autoři: Lim, Hyuntae, Jung, YounJoon
Médium: Artigo
Jazyk:Inglês
Vydáno: Royal Society of Chemistry 2019
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7017869/
https://ncbi.nlm.nih.gov/pubmed/32110289
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc02452b
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