arXiv:2603. 02346v2 Announce Type: replace-cross Abstract: We introduce Large Electron Model, a single neural network model that produces variational wavefunctions of interacting electrons over the entire Hamiltonian parameter manifold.
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arXiv:2606. 15983v1 Announce Type: cross Abstract: Recent theoretical progress has established conditions under which machine learning models can efficiently predict ground-state properties of gapped local Hamiltonians when trained on quantum-generated data.
arXiv:2507. 03853v2 Announce Type: replace Abstract: We introduce OrbitAll, a geometry- and physics-informed deep learning framework that encodes any molecular system with arbitrary charges, spins, and environmental effects using electronic structure information.
arXiv:2607. 18281v1 Announce Type: cross Abstract: Finding exact solutions to the quantum many-body problem is computationally intractable (QMA-hard).
arXiv:2509. 21624v3 Announce Type: replace Abstract: Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy.
arXiv:2503. 19847v2 Announce Type: replace-cross Abstract: The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods.
arXiv:2606. 28911v1 Announce Type: new Abstract: Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extending electronic-structure calculations to previously unfeasible scales.