Occupancies vs embeddings: internal representations of Ab Initio and graph probabilistic models.

Theoretical Chemistry Accounts 2026

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Authors: Incé Amina Husain, Amer Marwan El-Samman, Stijn De Baerdemacker

DOI: 10.1007/s00214-025-03272-8

Cited by: 1

References: 33

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Graph Neural Networks Advanced Chemical Physics Studies

References 33