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Predicting the equivalent alkane carbon number of oils using graph neural networks and quantum mechanical descriptors

; ; ; ; ;

In
Machine learning in chemical engineering / Guest Editors: Professor Alexander Mitsos, Dr. Erik Esche, Professor Artur M. Schweidtmann

In
Computers & chemical engineering 204, Seiten/Artikel-Nr.:109425

ImpressumAmsterdam [u.a.] : Elsevier Science

Umfang[1]-6

ISSN0098-1354

Received 10 January 2025, Revised 7 June 2025, Accepted 26 September 2025, Available online 30 September 2025

Online
DOI: 10.1016/j.compchemeng.2025.109425

DOI: 10.18154/RWTH-2025-08714
URL: http://publications.rwth-aachen.de/record/1020007/files/1020007.pdf

Einrichtungen

  1. Lehrstuhl für Systemverfahrenstechnik (416710)
  2. JARA-CSD (Center for Simulation and Data Science) (080031)

Projekte

  1. OA - Open Access Publikation mit Unterstützung der Universitätsbibliothek der RWTH Aachen University (X021000-OA) (X021000-OA)
  2. DFG project G:(GEPRIS)466417970 - Generatives graph-basiertes maschinelles Lernen für das integrierte Design von Molekülen und Prozessen (466417970) (466417970)
  3. DFG project G:(GEPRIS)441958259 - SPP 2331: Maschinelles Lernen in der Verfahrenstechnik. Wissen trifft auf Daten: Interpretierbarkeit, Extrapolation, Verlässlichkeit, Vertrauen (441958259) (441958259)

Thematische Einordnung (Klassifikation)
DDC: 660

OpenAccess:
Download fulltext PDF

Dokumenttyp
Journal Article/Contribution to a book

Format
online

Sprache
English

Anmerkung
Peer reviewed article

Externe Identnummern
SCOPUS: SCOPUS:2-s2.0-105017740148
WOS Core Collection: WOS:001589089400001

Interne Identnummern
RWTH-2025-08714
Datensatz-ID: 1020007

Beteiligte Länder
Germany

Lizenzstatus der Zeitschrift

 GO

Medline ; Creative Commons Attribution CC BY 4.0 ; OpenAccess ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection
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The record appears in these collections:
Document types > Books > Contributions to a book
Document types > Articles > Journal Articles
Faculty of Mechanical Engineering (Fac.4)
Publication server / Open Access
Central and Other Institutions
Public records
Publication Charges
Publications database
416710
080031
TypAmountVATCurrencyShareStatusCost centre
Other100.007.00EUR3.74 %(DEAL)021000-416710
Hybrid-OA2575.00180.25EUR96.26 %(DEAL)021000-416710
Sum2675.00187.25EUR   
Total2862.25     
 Record created 2025-10-16, last modified 2025-11-21
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