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A combined study of molecular dynamics simulations, information theory, molecular graph theory, and machine learning

Mirela Sino1, Hiqmet Kamberaj2

  • 1Faculty of Engineering, Computer Engineering, International Balkan University, Makedonsko-Kosovska Brigada BB, 1000, Skopje, Republic of North Macedonia.

Journal of Computer-Aided Molecular Design
|April 20, 2026
PubMed
Abstract

No abstract available in PubMed .

Keywords:
([Formula: see text]) Transfer entropyDeep graph convolutional neural networksGibbs free energyHeat and information flowHeat kernel molecular digraph embedding

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