Quantum Wavefunction Augmentation via Variational Autoencoders

• URL: http://arxiv.org/abs/2609.07972v1
• Date: Mon, 07 Sep 2026 20:49:34 GMT
• Title: Quantum Wavefunction Augmentation via Variational Autoencoders
• Abstract summary: We introduce Quantum Wavefunction Augmentation via Variational Autoencoders (Q-WAVE)<n>Q-WAVE is a hybrid method that combines determinants sampled via SqDRIFT Krylov circuits and configuration interaction singles and doubles (CISD) determinants with generative machine learning.<n>We demonstrate sub-millihartree accuracy versus full configuration for $textHtextO$ and $textN$textCr$ on a 52-qubit system.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Sample-based quantum diagonalization (SQD) has emerged as a promising route for quantum-centric supercomputing, relying on classical diagonalization of the molecular Hamiltonian within a hardware-sampled determinant subspace. However, its accuracy degrades in strongly correlated regimes where the relevant determinant space exceeds what finite-shot sampling can capture. In this work, we introduce Quantum Wavefunction Augmentation via Variational Autoencoders (Q-WAVE), a hybrid method that combines determinants sampled via SqDRIFT Krylov circuits and configuration interaction singles and doubles (CISD) determinants with generative machine learning. Using a custom $β$-annealed variational autoencoder (VAE) model, Q-WAVE iteratively expands this basis toward the variational ground state. The VAE learns the wavefunction's primary support structure from the combined hardware and CISD seed in a continuous latent space, generating new dominant determinants beyond any fixed excitation hierarchy. The resulting compact wavefunction exceeds what can be extracted from raw hardware samples alone. We demonstrate sub-millihartree accuracy compared to full configuration interaction for $\text{H}_2\text{O}$ and $\text{N}_2$ dissociation. Finally, we establish Q-WAVE's scalability on a 52-qubit ethylene system (achieving sub-millihartree accuracy versus CCSD(T)) and a highly correlated 60-qubit $\text{Cr}_2$ stress test that attains chemical accuracy upon a final perturbative correction.

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