A single configurable equivariant-GNN framework achieves competitive results on backmapping, NMR chemical-shift prediction, and a synthetic mixed-field generation benchmark.
and Anandkumar, Animashree , title=
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GEqTrain: A Configuration-Driven Framework for Retargeting Equivariant Graph Neural Networks Across 3D Scientific Tasks
A single configurable equivariant-GNN framework achieves competitive results on backmapping, NMR chemical-shift prediction, and a synthetic mixed-field generation benchmark.