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Predicting PC-SAFT pure-component parameters by machine learning using a molecular fingerprint as key input

Habicht, J; Brandenbusch, C; Sadowski, G

Brandenbusch, C (通讯作者),TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge Str 70, D-44227 Dortmund, Germany.

FLUID PHASE EQUILIBRIA, 2023; 565 ():

Abstract

In this work, a machine learning (ML)-approach was developed to predict pure-component parameters for the Perturbed-Chain Statistical Associating Flui......

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