Jiyao Liang

Symmetry Diagnostics for Equivariant Molecular Force Fields: When a Bulk Metric Manufactures a Gauge Artifact

Equivariant graph neural networks encode the E(3) symmetries that molecular force fields must obey, yet they are often trained against geometric objectives whose own symmetry is rarely examined. We develop a symmetry-sensitive diagnostic protocol that combines rigid-transform invariance and equivariance metrics, a pari...