Molecular Quantum Circuit Design: A Graph-Based Approach

Science is rich in abstract concepts that capture complex processes astonishingly simple ways. A prominent example the reduction of molecules to graphs. This work introduces a design principle for parametrized quantum circuits based on chemical graphs, providing way forward three major obstacles circuit molecular systems: Operator ordering, parameter initialization and initial state preparation. It allows physical interpretation each individual component provides an heuristic qualitatively estimate difficulty preparing ground states instances molecules.