Molecular Quantum Circuit Design: A Graph-Based Approach

TL;DR

This paper presents a graph-based method for designing parametrized quantum circuits tailored to molecular systems, addressing key challenges like operator ordering and state preparation with interpretability and heuristics.

Contribution

It introduces a novel design principle for quantum circuits based on chemical graphs, improving interpretability and addressing core obstacles in molecular quantum computing.

Findings

Provides a framework for operator ordering in molecular quantum circuits

Offers heuristics for estimating ground state preparation difficulty

Enhances interpretability of quantum circuit components

Abstract

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