Diagnosing Spectral Ceilings in Equivariant Neural Force Fields

Spectral methods are widely used to construct representations from the geometry of data, but they often rely on a fixed kernel, graph Laplacian, or manually selected feature scaling. We propose Physics-Informed Eigenfunction Features with Learnable Scaling (PIEFS), a supervised neural representation-learning framework with a spectral inductive bias, based on a modified Dirichlet energy. In PIEFS, scalar coordinate maps are trained under empirical Gram orthogonality, a supervised linear readout, and a Dirichlet penalty in which the input gradient is transformed by a learnable metric $A(x)=Λ(x)U(x)$. The diagonal factor $Λ(x)$ controls anisotropic scaling, while the orthogonal factor $U(x)$ is parameterized by a structured product of Givens rotations. This construction yields task-adaptive Dirichlet-regularized coordinates rather than eigenfunctions of a fixed supervision-independent operator. Experiments on synthetic, tabular, and image-based benchmarks study the effect of identity, diagonal, and rotation-scaling metrics, and compare the resulting coordinates with classical baselines and NeuralEF. The results support PIEFS as a compact supervised spectral representation method and identify optimization stability, validation on explicit operator eigenproblems, and richer metric parameterizations as the main directions for future work.

Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models are trained on spectra computed from lower levels of theory or rely on rotation-invariant scalar features, limiting their geometric expressiveness. We explore the use of equivariant graph neural networks for optical spectra prediction, adapting GotenNet to this task and evaluating it on multiple datasets including a recently published collection of 10,533 structures with spectra computed at the level of the random phase approximation (RPA). The proposed model outperforms the current state of the art, with the largest gains in the 0-8 eV range and on predicting the static real permittivity, both of particular relevance for thin-film optics.

Accurate interatomic potentials enable molecular dynamics of materials, molecules, and interfaces beyond density-functional-theory length and time scales. Equivariant neural network potentials have improved the representation of local geometry. However, their deployable energy surfaces ultimately manifest through invariant scalar channels, whose aggregation and spectral resolution remain comparatively underexamined. Here we use Physics-Aware Neighborhood (PAN) pooling and Physics-Guided Spectral (PGS) mixers as controlled scalar-pathway probes: lightweight, symmetry-preserving modifications that act only on $\ell=0$ channels while leaving the equivariant tensor backbone unchanged. Using MACE as a high-body-order mechanistic scaffold, PAN adds coordination-sensitive amplitude modulation, whereas PGS augments edge and readout scalar features with radial and tapered spectral bases. Across metallic Ag, covalent Si, a short-range ionic LiF/Li--F subset, and MD17/rMD17 molecules, this scalar-pathway correction reduces MACE force errors by 22--27% and energy errors by 19--22%; on systems with stress labels, stress errors decrease by 27--28%, at approximately 5% additional inference-FLOPs cost. Directionally consistent gains in Allegro and NequIP further indicate that the correction is portable across distinct short-range equivariant backbones, although effect sizes remain architecture-dependent. These results identify scalar-pathway fidelity as a practical design dimension for short-range equivariant interatomic potentials.