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

Computers & Chemical Engineering 2026 Open access

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Authors: Brozos, Christoforos, Bhattacharya, Sandip, Rittig, Jan Gerald, Akanny, Elie, Eiden, Philipp, Mitsos, Alexander

DOI: 10.18154/rwth-2025-08714

Cited by: 0

Fields of Study & Subjects

Machine Learning in Materials Science Computational Drug Discovery Methods Molecular spectroscopy and chirality