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This paper introduces DP-Learner, a novel equivariant Transformer architecture designed to operate directly in the direct-product space of Hamiltonian operator blocks. By eliminating the need for explicit Clebsch-Gordan decompositions, the framework significantly improves both prediction accuracy and inference efficiency for electronic-structure problems on large-scale datasets. This advancement represents a meaningful step forward in applying machine learning to solve complex quantum mechanical systems.
Equivariant Deep Learning in Direct-Product Space for Electronic-Structure Hamiltonian Prediction
arXiv:2611.07695v1 Announce Type: new Abstract: Most existing equivariant architectures for Hamiltonian prediction propagate features in direct-sum spaces of irreducible spherical tensors, whereas the target Hamiltonian is naturally an operator block in a direct-product representation over local orbital and spin bases. This representation mismatch fragments contiguous Hamiltonian blocks, obscures direct manipulation of orbital couplings, and organizes features into irregular angular-momentum components that require numerous transformations and are poorly aligned with efficient hardware execution and memory management. To address both the representation mismatch and computational bottleneck, we propose DP-Learner, an equivariant learning framework that performs message passing directly on Hamiltonian-like operator blocks in the direct-product space. Theoretically, we propose Lie-generator-based directional embedding and invariantly weighted left--right products and contractions that preserve equivariance to SO(3), SU(2), and spatial inversions, without explicit Clebsch--Gordan decomposition or inverse reconstruction. Methodologically, we instantiate this principle as a Transformer architecture, in which Hamiltonian-like feature matrices or tensors evolve through equivariant operators in the direct-product space, while non-linear invariant scalar routing controls structured gating over matrix units, directional propagation, attention, and environment-embedded context interactions. We further construct MP-HAM-110K, a large-scale Hamiltonian dataset comprising more than 110,000 material structures covering 68 elements with both Hamiltonian and wavefunction data. Experiments on MP-HAM-110K and Materials-HAM-SOC demonstrate that DP-Learner dramatically improves Hamiltonian prediction accuracy and inference efficiency over the state-of-the-art method.
Abstract:Most existing equivariant architectures for Hamiltonian prediction propagate features in direct-sum spaces of irreducible spherical tensors, whereas the target Hamiltonian is naturally an operator block in a direct-product representation over local orbital and spin bases. This representation mismatch fragments contiguous Hamiltonian blocks, obscures direct manipulation of orbital couplings, and organizes features into irregular angular-momentum components that require numerous transformations and are poorly aligned with efficient hardware execution and memory management. To address both the representation mismatch and computational bottleneck, we propose DP-Learner, an equivariant learning framework that performs message passing directly on Hamiltonian-like operator blocks in the direct-product space. Theoretically, we propose Lie-generator-based directional embedding and invariantly weighted left--right products and contractions that preserve equivariance to SO(3), SU(2), and spatial inversions, without explicit Clebsch--Gordan decomposition or inverse reconstruction. Methodologically, we instantiate this principle as a Transformer architecture, in which Hamiltonian-like feature matrices or tensors evolve through equivariant operators in the direct-product space, while non-linear invariant scalar routing controls structured gating over matrix units, directional propagation, attention, and environment-embedded context interactions. We further construct MP-HAM-110K, a large-scale Hamiltonian dataset comprising more than 110,000 material structures covering 68 elements with both Hamiltonian and wavefunction data. Experiments on MP-HAM-110K and Materials-HAM-SOC demonstrate that DP-Learner dramatically improves Hamiltonian prediction accuracy and inference efficiency over the state-of-the-art method.
Machine Learning (cs.LG); Materials Science (cond-mat.mtrl-sci); Artificial Intelligence (cs.AI); Computational Physics (physics.comp-ph)
arXiv:2611.07695 [cs.LG]
(or arXiv:2611.07695v1 [cs.LG] for this version)
https://doi.org/10.48550/arXiv.2611.07695 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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