Sharp Mixed Spectral Barron Regularity of Coulombic Many-Electron Wave Functions

We establish a dimension-efficient neural network approximation theory for solutions to fractional parabolic equations with lower-order drift and potential terms. By introducing anisotropic spectral Barron spaces, which measure temporal and spatial regularity separately in frequency space, we first develop a dimension-independent maximal regularity theory for these equations, using dimension-independent multiplication estimates and the method of continuity to incorporate the lower-order terms. A key technical novelty is the application of the Vandermonde matrix to the global-in-time extension of the finite-time fractional heat semigroup with sufficient regularity at the initial time, thereby enabling analysis of the forward-in-time evolution via the global space-time Fourier structure of anisotropic Barron norms. We also show that a corresponding uniform-in-time estimate of the spectral Barron regularity generally fails. Finally, we derive $n^{-1/2}$ two-layer approximation bounds in mixed Sobolev norms for non-constant periodic activations and, under additional anisotropic Barron regularity, for non-periodic activations satisfying a polynomial-decay condition.

We introduce a spectral-injection diagnostic for measuring which angular frequencies a trained equivariant force-field backbone preserves: inject a controlled angular-frequency perturbation into a molecular force field, attach a lightweight Spectral Prediction Network (SPN) to the frozen backbone, and read off which frequencies are recoverable. On aspirin, a quadratic SPN attached to an L = 2 NequIP backbone recovers the boundary signal at l = 4 but collapses at l = 5: a 11.7x cliff at the predicted drL boundary, with p dropping from 0.913 to 0.078. The same boundary-vs-above contrast persists across n = 4 independently trained backbones (raw-gain delta contrast, hierarchical cluster bootstrap) and is corroborated by a denominator-free injected-residual metric (R2_inj(4) = 0.374 versus R2_inj(5) = 0.006). A finite-degree span theorem calibrates the diagnostic: for a single marked direction, degree-d polynomials of degree-L spherical-harmonic features span exactly H less than or equal to dL with multiplicity-one saturation at the boundary (scoped to single-direction degree-bounded probes, not a function-class upper bound on multi-atom MPNNs). A synthetic C5 calibration plus capacity, activation, and cross-architecture controls rule out parameter count alone as the explanation.

For continuous-time dynamical systems with reversible trajectories, the nowhere-vanishing eigenfunctions of the Koopman operator of the system form a multiplicative group. Here, we exploit this property to accelerate the systematic numerical computation of the eigenspaces of the operator. Given a small set of (so-called ``principal'') eigenfunctions that are approximated conventionally, we can obtain a much larger set by constructing polynomials of the principal eigenfunctions. This enriches the set, and thus allows us to more accurately represent application-specific observables. Often, eigenfunctions exhibit localized singularities (e.g. in simple, one-dimensional problems with multiple steady states) or extended ones (e.g. in simple, two-dimensional problems possessing a limit cycle, or a separatrix); we discuss eigenfunction matching/continuation across such singularities. By handling eigenfunction singularities and enabling their continuation, our approach supports learning consistent global representations from locally sampled data. This is particularly relevant for multistable systems and applications with sparse or fragmented measurements.