most citedUnderstanding the Capabilities of Molecular Graph Neural Networks in Materials Science Through Multimodal Learning and Physical Context Encoding

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physics.chem-ph2026

Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials

Can Polat, Erchin Serpedin, Mustafa Kurban +1

interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly. Across ten rMD17 molecules, every $L \…