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Gautam Jha

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#graph neural networks Open access Oct 2026

Convolutional Kernel-Embedded E (3)-Equivariant Networks (KEN): Overcoming Architectural Rigidity in Machine Learning Interatomic Potentials

Abstract Machine learning interatomic potentials (MLIPs) have emerged as scalable alternatives to first-principles methods such as density functional theory (DFT). Among them, E(3)-equivariant graph neural networks (GNNs) like PACE and MACE are highly accurate but structurally rigid, limiting the incorporation of rich,...

Gautam Jha · Journal of Chemical Theory a... · 0 citations