TopoResponse · E(3)-equivariant

Molecular dipole moment, μ

Reference vs predicted molecular dipole on SQuIRL geometries.

Model: PaiNN baseline (seed 0) · topology-OOD test examples
#—
|μ| reference
D
|μ| predicted
D
magnitude difference (predicted − reference)
D
angular error
°
cosine similarity —
about this study

TopoResponse tests whether persistent-homology features add predictive value to an E(3)-equivariant PaiNN model for molecular dipole moments and polarizability tensors. Across five topology-OOD seeds, no improvement from FiLM conditioning was detected over the baseline or matched controls; Ridge and small-MLP residual probes likewise found no beneficial correction. This result is specific to the configuration studied, not a general verdict on topological data analysis.

Arrow lengths are nonlinearly scaled for visibility; the numeric magnitudes above are exact.

Code, data and full results on GitHub

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