Quantum-Enhanced Gradient Descent for Molecular Simulation

Jincheng Zhang

Published Sep 3, 2026• 0 citations

Abstract

This paper explores the application of quantum computing to enhance gradient descent algorithms for molecular simulation, aiming to significantly accelerate the search for optimal molecular conformations. The core claim is to extend gradient descent to leverage quantum-enhanced gradient calculations and error correction, thereby dramatically reducing the computational time required for simulating molecular systems. We analyze the potential benefits of this approach, considering both the theoretical advantages of quantum mechanics and the practical challenges of implementation. The research will detail the proposed quantum enhancement techniques, focusing on error mitigation and improved gradient estimation. The paper concludes with a discussion of the current state of research and future directions for this transformative technology.

DOI: 10.5281/zenodo.22263252

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