most citedSerinv: A Scalable Library for the Selected Inversion of Block-Tridiagonal with Arrowhead Matrices

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cs.LG2025

Distributed Equivariant Graph Neural Networks for Large-Scale Electronic Structure Prediction

Manasa Kaniselvan, Alexander Maeder, Chen Hao Xia +2

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling…