待翻譯：Equivariant Cellular Sheaves for Molecular Electronic Structure: Bridging Sheaf Cohomology and E(3)-Equivariant Hamiltonian Learning

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--> [Submitted on 14 Jun 2026] Title:Equivariant Cellular Sheaves for Molecular Electronic Structure: Bridging Sheaf Cohomology and E(3)-Equivariant Hamiltonian Learning View a PDF of the paper titled Equivariant Cellular Sheaves for Molecular Electronic Structure: Bridging Sheaf Cohomology and E(3)-Equivariant Hamiltonian Learning, by Krishna Harish View PDF HTML (experimental) Abstract:Equivariant message-passing networks are the standard model for molecular property and interatomic-potential prediction, and recent work predicts the electronic Hamiltonian itself in an E(3)-equivariant way. Separately, topological deep learning has extended graph networks to cellular sheaves. Our central observation is structural: in a localized atomic-orbital basis, the molecular single-particle Hamiltonian, after a constant shift that makes it positive semidefinite, is the Laplacian of a cellular sheaf on a regular cell complex built from the molecule. Making the restriction maps O(3)-steerable two-center kernels from bond geometry recovers the Slater-Koster form as a special case and yields an E(3)- and permutation-equivariant operator. Three consequences follow. First, the zeroth sheaf cohomology H^0 = ker L is a topological invariant equal to the non-bonding (zero-mode) orbitals, recovering the classical alternant non-bonding-orbital count as a lower bound. Second, the Hodge 1-Laplacian lets higher cells (rings) carry cycle and delocalization information through H^1. Third, the model strictly generalizes E(3)-equivariant message-passing networks and CW networks, and inherits the anti-oversmoothing of non-trivial sheaf diffusion. We prove equivariance, expressivity, and cohomological-correspondence results for the Equivariant Cellular Sheaf Networks, and validate them numerically: the Hamiltonian-to-sheaf embedding is exact to machine precision, the cohomology dimension reproduces non-bonding-orbital counts across eleven conjugated molecules, the sheaf Laplacian is O(3)-equivariant to machine precision, and the equivariant model attains lower error and rotation generalization on a directional electronic target. Our contribution is this sheaf-theoretic formalization and its invariants, not equivariant Hamiltonian prediction itself. Comments: 12 pages, 3 figures, 2 tables Subjects: Machine Learning (cs.LG); Chemical Physics (physics.chem-ph) Cite as: arXiv:2608.23571 [cs.LG] (or arXiv:2608.23571v1 [cs.LG] for this version) https://doi.org/10.48550/arXiv.2608.23571 arXiv-issued DOI via DataCite Submission history From: Krishna Harish [view email] [v1] Sun, 14 Jun 2026 18:50:59 UTC (31 KB) Full-text links: Access Paper: View a PDF of the paper titled Equivariant Cellular Sheaves for Molecular Electronic Structure: Bridging Sheaf Cohomology and E(3)-Equivariant Hamiltonian Learning, by Krishna Harish View PDF HTML (experimental) TeX Source view license Current browse context: cs.LG new | recent | 2026-08 Change to browse by: cs physics physics.chem-ph References & Citations NASA ADS Google Scholar Semantic Scholar Loading... Data provided by: Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) IArxiv recommender toggle IArxiv Recommender (What is IArxiv?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)