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Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient
  Prediction
v1v2 (latest)

Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction

Digital Discovery (DD), 2023
31 May 2023
Jan G. Rittig
Kobi C. Felton
A. Lapkin
Alexander Mitsos
    AI4CE
ArXiv (abs)PDFHTML

Papers citing "Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction"

9 / 9 papers shown
DeepEOSNet: Capturing the dependency on thermodynamic state in property prediction tasks
DeepEOSNet: Capturing the dependency on thermodynamic state in property prediction tasks
Jan Pavšek
Alexander Mitsos
Manuel Dahmen
Tai Xuan Tan
Jan G. Rittig
146
0
0
21 Sep 2025
Molecular Machine Learning in Chemical Process Design
Molecular Machine Learning in Chemical Process Design
Jan G. Rittig
Manuel Dahmen
Martin Grohe
Philippe Schwaller
Alexander Mitsos
266
1
0
28 Aug 2025
Graph Neural Networks embedded into Margules model for vapor-liquid equilibria prediction
E. Medina
K. Sundmacher
245
1
0
26 Feb 2025
GRAPPA - A Hybrid Graph Neural Network for Predicting Pure Component Vapor Pressures
GRAPPA - A Hybrid Graph Neural Network for Predicting Pure Component Vapor PressuresChemical Engineering Journal Advances (CEJA), 2025
Marco Hoffmann
Hans Hasse
Fabian Jirasek
241
2
0
15 Jan 2025
Predicting the Temperature-Dependent CMC of Surfactant Mixtures with
  Graph Neural Networks
Predicting the Temperature-Dependent CMC of Surfactant Mixtures with Graph Neural NetworksComputers and Chemical Engineering (Comput. Chem. Eng.), 2024
Christoforos Brozos
Jan G. Rittig
Elie Akanny
Sandip Bhattacharya
Christina Kohlmann
Alexander Mitsos
269
6
0
04 Nov 2024
GraphXForm: Graph transformer for computer-aided molecular design
GraphXForm: Graph transformer for computer-aided molecular designDigital Discovery (DD), 2024
Jonathan Pirnay
Jan G. Rittig
Alexander B. Wolf
Martin Grohe
Jakob Burger
Alexander Mitsos
D. G. Grimm
AI4CE
431
5
0
03 Nov 2024
Thermodynamics-Consistent Graph Neural Networks
Thermodynamics-Consistent Graph Neural Networks
Jan G. Rittig
Alexander Mitsos
AI4CE
227
16
0
08 Jul 2024
Predicting the Temperature Dependence of Surfactant CMCs Using Graph
  Neural Networks
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks
Christoforos Brozos
Jan G. Rittig
Sandip Bhattacharya
Elie Akanny
Christina Kohlmann
Alexander Mitsos
266
11
0
06 Mar 2024
Graph Neural Networks for Surfactant Multi-Property Prediction
Graph Neural Networks for Surfactant Multi-Property Prediction
Christoforos Brozos
Jan G. Rittig
Sandip Bhattacharya
Elie Akanny
Christina Kohlmann
Alexander Mitsos
AI4CE
197
16
0
03 Jan 2024
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