Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations
Calculation of binding energies for protein-ligand molecular systems requires accurate treatment of the electronic structure, a quantum chemistry problem that scales exponentially on classical hardware, while current quantum hardware remains too noisy for the required circuit depths. This report presents a hybrid quantum-classical workflow performed on the Fujitsu FX700 ideal state-vector simulator using QARP that addresses two structural inefficiencies in quantum-sampling-based diagonalization workflows. First, we integrate the Linear Scaling CNOT UCCSD (LCNot-UCCSD) ansatz into the QSCI framework, replacing the $\mathcal{O}(N^6)$ CCSD parameter initialization of the competing LUCJ ansat...
| Authors | Anurag K. S. V. |
|---|---|
| Primary category | quant-ph |
| Published | 29 June 2026 |
| Last updated at source | 29 June 2026 |
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