On the Equivariant Learning of the Q-tensor Order Parameter

We introduce the $\star_G$ tensor algebra, in which any finite group $G$ defines the multiplication rule, making equivariance an intrinsic algebraic property rather than an architectural constraint. The framework rests on three machine-verified theoretical pillars: (i)~an Eckart-Young optimality guarantee for the $\star_G$-SVD: the first such result for symmetry-preserving tensor approximation, exact and polynomial-time; (ii)~a Kronecker factorization that composes multiple symmetries by replacing $F_G$ with $F_{G_1} \otimes F_{G_2}$ with no architectural redesign; and (iii)a 600-line Lean4 formalization of the $\star_G$ algebra. The framework provides capabilities that equivariant neural networks (ENNs) structurally cannot: a closed-form per-irreducible-representation decomposition of every prediction, and data-driven discovery of the symmetry group that best fits a dataset. As a non-trivial empirical demonstration, decomposing QM9 molecular geometry over the chiral octahedral subgroup of SO(3) recovers the Wigner--Eckart selection rules of angular momentum from data alone, with no quantum mechanical input: scalar properties are A$_1$-dominated, dipole components are T$_1$-dominated, the isotropic polarizability is uniquely insensitive to $l\!=\!1$ as the rank-2-trace decomposition $l\!=\!0 \oplus l\!=\!2$ requires, and the T$_1$/A$_1$ predictive-power ratio separates vector observables from scalar observables by a factor of five. On full QM9 (130{,}831 molecules), $\star_G$-SVD with ridge regression provides closed form predictions at $\sim50-90\times$ fewer parameters than parameter-matched MLPs. Algebraic equivariance thus complements architectural equivariance not as a faster-better-cheaper alternative but as a different mathematical affordance: provably-optimal symmetry-preserving compression, per-irrep interpretability, and data-driven physical discovery.

Crystal symmetry dictates whether a physical response tensor must vanish, establishing a direct test for machine learning predictions independent of property calculations. We derive the parity gap, a group-theoretic metric quantifying the piezoelectric tensor freedom permitted by a crystal's proper rotation subgroup $SO(3)$ but eliminated by inversion symmetry in $O(3)$. Across state-of-the-art equivariant neural network architectures, unconstrained $SO(3)$ models systematically predict forbidden non-zero responses matching the parity gap of each centrosymmetric crystal class, while polar distortion paths dynamically map output responses to the loss of inversion symmetry. Regression controls confirm that enforcing full $O(3)$ parity incurs no consistent accuracy cost across predictive tasks. Crucially, while training interventions using explicit zero labels reduce violation magnitudes, they leave residual forbidden outputs. Exact physical compliance instead requires structural enforcement through $O(3)$ representation design or explicit output antisymmetrization. The parity gap thus provides a unified framework to distinguish empirical error reduction from exact structural compliance with physical law.

A latent world model built from an equivariant encoder and predictor inherits a provable symmetry of its training loss: when the dynamics carries a group $G$ acting on latents by an orthogonal representation $ρ(g)$, the one-step prediction relMSE is exactly invariant across the whole group, so fitting a restricted slice of orientations mathematically determines it on the entire orbit. The symmetry survives a real Muon/AdamW+EMA+VICReg run -- composed residual $\sim 10^{-6}$ after training, under any optimiser (intrinsic Vector-Neuron/e3nn parametrisation) -- and one-step error is flat across the group (5-seed medians: equivariant $\times 1.00$ vs a higher-capacity non-equivariant baseline $\times 12.7$ in 2D, $\times 17.2$ in 3D), while that baseline fits the slice but breaks out-of-distribution. The flatness is not a synthetic artefact: on real-robot DROID end-effector trajectories the equivariant model stays flat across the orbit ($\times 1.000$, rotation residual $1.5\times 10^{-16}$) while a $4.5\times$-larger baseline degrades $\times 11$. One caution is load-bearing: flatness is necessary, not sufficient -- the theorem transports the in-distribution error level unchanged but does not lower it (3D relMSE $\approx 0.43$): across-group error is constant, not low. The same isometry lifts to a closed-loop corollary: under a matching equivariant planner the control error is invariant across the group -- float-floor-exact in 2D/SO(2), statistically flat in 3D/SE(3). Stress-tested against Sutton's Bitter Lesson (augmentation, scale, soft-equivariance), each closes at most the across-group task metric, never the float-floor exactness. This is the generalisation-side foundation of a certified-world-models programme (arXiv:2606.13092, 2606.24945, 2606.24946): flatness transports competence, and the trust bounds built on it are downstream products.