Generative Krylov Subspace Representations for Scalable Quantum Eigensolvers

Abstract

Predicting ground state energies of quantum many-body systems is one of the central computational challenges in quantum chemistry, physics, and materials science. Krylov subspace methods, such as Krylov Quantum Diagonalization and Sample-based Krylov Quantum Diagonalization, are promising approaches for this task on near-term quantum computers. However, both require repeated quantum circuit executions for each Krylov subspace and for every new Hamiltonian, posing a major bottleneck under noisy hardware constraints. We introduce Generative Krylov Subspace Representations (GenKSR), a framework that learns a classical generative representation of the entire Krylov diagonalization process. To enable effective modeling of quantum systems, GenKSR leverages a conditional generative model framework. We investigate two representative backbone architectures, the standard Transformer and the Mamba state-space model. By learning the distribution of measurement outcomes conditioned on Hamiltonian parameters and evolution time, GenKSR generates Krylov subspace samples for unseen Hamiltonians and for larger subspace dimensions than those used in training. This enables full energy reconstruction purely from the classical model, without additional quantum experiments. We validate our approach through simulations of 15-qubit 1D and 16-qubit 2D Heisenberg models, as well as a hardware experiment on a 20-qubit XXZ chain executed on an IBM quantum processor. Our model successfully learns the distribution from experimental data and generates a high-fidelity representation of the quantum process. This representation enables classical reproduction of experimental outcomes, supports reliable energy estimates for unseen Hamiltonians, and significantly reduces the need for further quantum computation.