A surrogate model of sigma profile and COSMOSAC activity coefficient predictions of using transformer with SMILES input

A surrogate model of sigma profile and COSMOSAC activity coefficient predictions of using transformer with SMILES input

COSMOSAC is a model that allows apriori predictions of activity coefficients for characterizing solute-solvent interactions. The method requires the input of sigma profile, the charge distribution on the surface of the molecules, which can be obtained through quantum mechanics calculation. Since Sig...

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Bibliographic Details
Main Authors: Jia-Lin Kang, Chen-Tse Chiu, Jau Shiue Huang, David Shan-Hill Wong
Format: Article
Language:English
Published: Elsevier 2022-03-01
Series:Digital Chemical Engineering
Subjects:
Transformer
SMILES
K-mer,Sigma profile
COSMOSAC activity coefficient
Online Access:http://www.sciencedirect.com/science/article/pii/S2772508122000072

Internet

http://www.sciencedirect.com/science/article/pii/S2772508122000072

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