A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer

TL;DR

This paper introduces a variable neighbourhood search heuristic tailored for conformational search in molecules, leveraging quantum annealers for efficient optimization, adaptable to various force fields and device topologies.

Contribution

It presents a novel heuristic that integrates quantum annealing with variable neighbourhood search, enhancing conformational exploration in computational chemistry.

Findings

Effective use of quantum annealers for conformational search.

Flexible method adaptable to different force fields and device topologies.

Scalable approach compatible with future quantum device improvements.

Abstract

Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in {\em in silico} materials design and drug discovery. In this paper, we propose a variable neighbourhood search heuristic for the conformational search problem. Using the structure of a molecule, neighbourhoods are chosen to allow for the efficient use of a binary quadratic optimizer for conformational search. The method is flexible with respect to the choice of molecular force field and the number of discretization levels in the search space, and can be further generalized to take advantage of higher-order binary polynomial optimizers. It is well-suited for the use of devices such as quantum annealers. After carefully defining neighbourhoods, the method easily adapts to the size and topology of these devices, allowing for seamless scaling alongside their future improvements.